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Sample records for charge orbital ordered

  1. Charge Order Induced in an Orbital Density-Wave State

    Science.gov (United States)

    Singh, Dheeraj Kumar; Takimoto, Tetsuya

    2016-04-01

    Motivated by recent angle resolved photoemission measurements [D. V. Evtushinsky et al., Phys. Rev. Lett. 105, 147201 (2010)] and evidence of the density-wave state for the charge and orbital ordering [J. García et al., Phys. Rev. Lett. 109, 107202 (2012)] in La0.5Sr1.5MnO4, the issue of charge and orbital ordering in a two-orbital tight-binding model for layered manganite near half doping is revisited. We find that the charge order with the ordering wavevector 2{Q} = (π ,π ) is induced by the orbital order of d-/d+-type having B1g representation with a different ordering wavevector Q, where the orbital order as the primary order results from the strong Fermi-surface nesting. It is shown that the induced charge order parameter develops according to TCO - T by decreasing the temperature below the orbital ordering temperature TCO, in addition to the usual mean-field behavior of the orbital order parameter. Moreover, the same orbital order is found to stabilize the CE-type spin arrangement observed experimentally below TCE < TCO.

  2. Orbital degeneracy removed by charge order in triangular antiferromagnet AgNiO2

    OpenAIRE

    Wawrzynska, E.; Coldea, R.; Wheeler, E M; Mazin, I. I.; Johannes, M. D.; Sorgel, T.; Jansen, M; Ibberson, R. M.; Radaelli, P. G.

    2007-01-01

    We report a high-resolution neutron diffraction study on the orbitally-degenerate spin-1/2 hexagonal antiferromagnet AgNiO2. A structural transition to a tripled unit cell with expanded and contracted NiO6 octahedra indicates root(3) x root(3) charge order on the Ni triangular lattice. This suggests charge order as a possible mechanism of lifting the orbital degeneracy in the presence of charge fluctuations, as an alternative to Jahn-Teller distortions. A novel magnetic ground state is observ...

  3. Intramolecular charge ordering in the multi molecular orbital system (TTM-TTP)I3

    Science.gov (United States)

    Bonnet, Marie-Laure; Robert, Vincent; Tsuchiizu, Masahisa; Omori, Yukiko; Suzumura, Yoshikazu

    2010-06-01

    Starting from the structure of the (TTM-TTP)I3 molecular-based material, we examine the characteristics of frontier molecular orbitals using ab initio (CASSCF/CASPT2) configurations interaction calculations. It is shown that the singly occupied and second-highest-occupied molecular orbitals are close to each other, i.e., this compound should be regarded as a two-orbital system. By dividing virtually the [TTM-TTP] molecule into three fragments, an effective model is constructed to rationalize the origin of this picture. In order to investigate the low-temperature, symmetry breaking experimentally observed in the crystal, the electronic distribution in a pair of [TTM-TTP] molecules is analyzed from CASPT2 calculations. Our inspection supports and explains the speculated intramolecular charge ordering which is likely to give rise to low-energy magnetic properties.

  4. Charge and orbital order in frustrated Pb3Mn7O15.

    Science.gov (United States)

    Kimber, Simon A J

    2012-05-01

    The candidate magnetoelectric Pb(3)Mn(7)O(15) has a structure consisting of one-third filled kagome layers linked by ribbons of edge sharing octahedra in the stacking direction. Previous reports have indicated a complex hexagonal-orthorhombic structural transition upon cooling through ~335 K, although its origins are uncertain. Here both structures are revisited using a combination of neutron and synchrotron x-ray diffraction data. Large shifts of oxygen positions are detected, which show that the interlayer sites and those which occupy voids in the kagome lattice are trivially charge ordered in both phases. The symmetry breaking is found to occur due to Mn(3+) orbital ordering on the ribbon sites and charge ordering of the subset of layer sites which make up a kagome network.

  5. Charge/orbital ordering structure in ordered perovskite Sm sub 1 sub / sub 2 Ba sub 1 sub / sub 2 MnO sub 3

    CERN Document Server

    Uchida, M; Akahoshi, D; Kumai, R; Tomioka, Y; Tokura, Y; Arima, T H

    2002-01-01

    In an A-site ordered perovskite manganite Sm sub 1 sub / sub 2 Ba sub 1 sub / sub 2 MnO sub 3 , a new charge/orbital ordering pattern was found at room temperature. Electron diffraction studies revealed a series of superlattice reflections with modulation vectors at q sub 2 =(1/2, 1/2, 1/2) as well as at q sub 1 =(1/4, 1/4, 0) in the tetragonal setting (a sub p x a sub p x 2a sub p , a sub p being the cubic perovskite lattice parameter). Together with the results of the resonant X-ray scattering and the charge-transport and magnetization measurements, a new model for the three-dimensional charge/orbital ordering in the ordered perovskite is proposed. (author)

  6. Anomalously high charge/orbital ordering temperature in Bi{sub 0.5}Sr{sub 0.5}MnO{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Frontera, C.; Garcia-Munoz, J.L.; Carrillo, A.E. [ICMAB- CSIC, Campus de Bellaterra, 08193 Bellaterra (Spain); Aranda, M.A.G. [Depto. de Quimica Inorganica, Cristalografia y Mineralogia, Univ. de Malaga, 29071 Malaga (Spain); Ritter, C. [Institut Laue-Langevin, 38042 Grenoble-Cedex (France); Llobet, A. [Condensed Matter and Thermal Physics Group Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Ranno, L. [Lab. Louis Neel-CNRS, 38042-BP166, Grenoble Cedex 9 (France); Respaud, M.; Broto, J.M. [SNCMP and LPMC,INSA, Complexe Scientifique du Rangueil, 31077 Toulouse (France); Vanacken, J. [LVSM, Katholieke Universiteit Leuven, 3001 Leuven (Belgium); Calleja, A.; Garcia, J. [Dept. d' Enginyeria Quimica i Metallurgia, Facultat de Quimica, Univ. de Barcelona, 08028 Barcelona (Spain)

    2002-07-01

    Neutron/synchrotron diffraction data and magnetic measurements provide direct evidence of charge/orbital ordering at anomalously high temperatures in Bi{sub 0.5}Sr{sub 0.5}MnO{sub 3}, as well as in other (Bi,Sr)MnO{sub 3} manganites. We report on the electronic and magnetic transitions of these oxides. The origin of the high value of the charge/orbital ordering temperature is discussed. (orig.)

  7. X-ray resonant scattering studies of charge and orbital ordering in Pr{sub 1{minus}z}, Ca{sub x}, MnO{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    V.ZIMMERMANN,M.; NELSON,C.S.; HILL,J.P.; GIBBS,D.; BLUME,M.; CASA,D.; KEIMER,B.; MURAKAMI,Y.; KAO,C.C.; VENKATARAMAN,C.; GOG,T.; TOMIOKA,Y.; TOKURA,Y.

    2000-08-14

    We present the results of x-ray scattering studies of the charge and orbital ordering in the manganite series Pr{sub 1{minus}z}, Ca{sub x}, MnO{sub 3} with x = 0.25, 0.4 and 0.5. The polarization and azimuthal dependence of the charge and orbital ordering in these compounds is characterized both in the resonant and nonresonant limits, and compared with the predictions of current theories. The results are qualitatively consistent with both cluster and LDA+U calculations of the electronic structure.

  8. New stacking variations of the charge and orbital ordering in the metal-ordered manganite YBaMn{sub 2}O{sub 6}

    Energy Technology Data Exchange (ETDEWEB)

    Kageyama, H.; Nakajima, T.; Ichihara, M.; Ueda, Y.; Yoshizawa, H. [Tokyo Univ., Institute for Solid State Physics, Kashiwa, Chiba (Japan); Ohoyama, K. [Tohoku Univ., Institute for Materials Research, Sendai, Miyagi (Japan)

    2003-02-01

    We performed transmission electron microscopy (TEM) and powder neutron diffraction experiments on an A-site ordered manganese perovskite YBaMn{sub 2}O{sub 6} which undergoes unusual and multiple phase transitions. In the paramagnetic insulating phase, the so-called CE type of charge and orbital ordering was observed in the monoclinic a-b plane, which has been frequently observed for the ordinary solid solution of A{sub 1-x}{sup 3+}A{sub x}'{sup 2+}MnO{sub 3} around x=0.5. TEM revealed, however, a fourfold periodicity along the c axis, suggesting a new stacking pattern, in which planes of the CE type are built up according to the sequence [{alpha}{alpha}{beta}{beta}...]. Interestingly, when the system entered the antiferromagnetic state below 195 K, this stacking pattern changed into [{alpha}{alpha}{alpha}{alpha}...] or [{alpha}{beta}{alpha}{beta}...], suggesting a close interplay between spins and orbitals. The obtained stacking patterns were strongly correlated to the inherent structural alternation, i.e., the Y/Ba order along the c axis. (author)

  9. Charge, spin and orbital order in the candidate multiferroic material LuFe{sub 2}O{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Groot, Joost de

    2012-06-28

    This thesis is a detailed study of the magnetic, structural and orbital order parameters of the candidate multiferroic material LuFe{sub 2}O{sub 4}. Multiferroic oxides with a strong magnetoelectric coupling are of high interest for potential information technology applications, but they are rare because the traditional mechanism of ferroelectricity is incompatible with magnetism. Consequently, much attention is focused on various unconventional mechanisms of ferroelectricity. Of these, ferroelectricity originating from charge ordering (CO) is particularly intriguing because it potentially combines large electric polarizations with strong magneto-electric coupling. However, examples of oxides where this mechanism occurs are exceedingly rare and none is really well understood. LuFe{sub 2}O{sub 4} is often cited as the prototypical example of CO-based ferroelectricity. In this material, the order of Fe valences has been proposed to render the triangular Fe/O bilayers polar by making one of the two layers rich in Fe{sup 2+} and the other rich in Fe{sup 3+}, allowing for a possible ferroelectric stacking of the individual bilayers. Because of this new mechanism for ferroelectricity, and also because of the high transition temperatures of charge order (T{sub CO} {proportional_to}320K) and ferro magnetism (T{sub N}{proportional_to}240 K) LuFe{sub 2}O{sub 4} has recently attracted increasing attention. Although these polar bilayers are generally accepted in the literature for LuFe{sub 2}O{sub 4}, direct proof is lacking. An assumption-free experimental determination of whether or not the CO in the Fe/O bilayers is polar would be crucial, given the dependence of the proposed mechanism of ferroelectricity from CO in LuFe{sub 2}O{sub 4} on polar bilayers. This thesis starts with a detailed characterization of the macroscopic magnetic properties, where growing ferrimagnetic contributions observed in magnetization could be ascribed to increasing oxygen off-stoichiometry. The

  10. Response of acoustic phonons to charge and orbital order in the 50% doped bilayer manganite LaSr{sub 2} Mn{sub 2} O{sub 7}.

    Energy Technology Data Exchange (ETDEWEB)

    Weber, F.; Rosenkranz, S.; Castellan, J.-P.; Osborn, R.; Zheng, H.; Mitchell, J. F.; Chen, Y.; Chi, S.; Lynn, J. W.; Reznik, D. (Materials Science Division); (Institut fur Festkorperphysik); (NIST); (Univ. Maryland); (Univ. Colorado, Boulder)

    2011-11-09

    We report an inelastic neutron scattering study of acoustic phonons in the charge and orbitally ordered bilayer manganite LaSr{sub 2}Mn{sub 2}O{sub 7}. For excitation energies less than 15 meV, we observe an abrupt increase (decrease) of the phonon energies (linewidths) of a transverse acoustic phonon branch at q=(h,h,0), h {le} 0.3, upon entering the low temperature charge and orbital ordered state (T{sub COO} = 225 K). This indicates a reduced electron-phonon coupling due to a decrease of electronic states at the Fermi level leading to a partial removal of the Fermi surface below T{sub COO} and provides direct experimental evidence for a link between electron-phonon coupling and charge order in manganites.

  11. Charge, spin and orbital order in the candidate multiferroic material LuFe{sub 2}O{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Groot, Joost de

    2012-06-28

    This thesis is a detailed study of the magnetic, structural and orbital order parameters of the candidate multiferroic material LuFe{sub 2}O{sub 4}. Multiferroic oxides with a strong magnetoelectric coupling are of high interest for potential information technology applications, but they are rare because the traditional mechanism of ferroelectricity is incompatible with magnetism. Consequently, much attention is focused on various unconventional mechanisms of ferroelectricity. Of these, ferroelectricity originating from charge ordering (CO) is particularly intriguing because it potentially combines large electric polarizations with strong magneto-electric coupling. However, examples of oxides where this mechanism occurs are exceedingly rare and none is really well understood. LuFe{sub 2}O{sub 4} is often cited as the prototypical example of CO-based ferroelectricity. In this material, the order of Fe valences has been proposed to render the triangular Fe/O bilayers polar by making one of the two layers rich in Fe{sup 2+} and the other rich in Fe{sup 3+}, allowing for a possible ferroelectric stacking of the individual bilayers. Because of this new mechanism for ferroelectricity, and also because of the high transition temperatures of charge order (T{sub CO} {proportional_to}320K) and ferro magnetism (T{sub N}{proportional_to}240 K) LuFe{sub 2}O{sub 4} has recently attracted increasing attention. Although these polar bilayers are generally accepted in the literature for LuFe{sub 2}O{sub 4}, direct proof is lacking. An assumption-free experimental determination of whether or not the CO in the Fe/O bilayers is polar would be crucial, given the dependence of the proposed mechanism of ferroelectricity from CO in LuFe{sub 2}O{sub 4} on polar bilayers. This thesis starts with a detailed characterization of the macroscopic magnetic properties, where growing ferrimagnetic contributions observed in magnetization could be ascribed to increasing oxygen off-stoichiometry. The

  12. Orbital-occupancy versus charge ordering and the strength of electron correlations in electron-doped CaMnO3.

    Science.gov (United States)

    Luo, Weidong; Franceschetti, Alberto; Varela, Maria; Tao, Jing; Pennycook, Stephen J; Pantelides, Sokrates T

    2007-07-20

    The structural, electronic, and magnetic properties of mixed-valence compounds are believed to be governed by strong electron correlations. Here we report benchmark density-functional calculations in the spin-polarized generalized-gradient approximation (GGA) for the ground-state properties of doped CaMnO(3). We find excellent agreement with all available data, while inclusion of strong correlations in the GGA+U scheme impairs this agreement. We demonstrate that formal oxidation states reflect only orbital occupancies, not charge transfer, and resolve outstanding controversies about charge ordering.

  13. Spacecraft Charging and Auroral Boundary Predictions in Low Earth Orbit

    Science.gov (United States)

    Minow, Joseph I.

    2016-01-01

    Auroral charging of spacecraft is an important class of space weather impacts on technological systems in low Earth orbit. In order for space weather models to accurately specify auroral charging environments, they must provide the appropriate plasma environment characteristics responsible for charging. Improvements in operational space weather prediction capabilities relevant to charging must be tested against charging observations.

  14. Charge, orbital and spin ordering phenomena in the mixed valence manganite (NaMn3+3)(Mn3+2Mn4+2)O12

    Science.gov (United States)

    Prodi, A.; Gilioli, E.; Gauzzi, A.; Licci, F.; Marezio, M.; Bolzoni, F.; Huang, Q.; Santoro, A.; Lynn, J. W.

    2004-01-01

    Mixed-valence manganites with the ABO3 perovskite structure display a variety of magnetic and structural transitions, dramatic changes of electrical conductivity and magnetoresistance effects. The physical properties vary with the relative concentration of Mn3+ and Mn4+ in the octahedral corner-sharing network, and the proportion of these two cations is usually changed by doping the trivalent large A cation (for example, La3+) with divalent cations. As the dopant and the original cation have, in general, different sizes, and as they are distributed randomly in the structure, such systems are characterized by local distortions that make it difficult to obtain direct information about their crystallographic and physical properties. On the other hand, the double oxides of formula AA'3Mn4O12 contain a perovskite-like network of oxygen octahedra centred on the Mn cations, coupled with an ordered arrangement of the A and A' cations, whose valences control the proportion of Mn3+ and Mn4+ in the structure. The compound investigated in this work, (NaMn3+3)(Mn3+2Mn4+2)O12, contains an equal number of Mn3+ and Mn4+ in the octahedral sites. We show that the absence of disorder enables the unambiguous determination of symmetry, the direct observation of full, or nearly full, charge ordering of Mn3+ and Mn4+ in distinct crystallographic sites, and a nearly perfect orbital ordering of the Mn3+ octahedra.

  15. Nematicity in charge and orbital ordered structure: a new description of phase transitions in La0.33Ca0.67MnO3

    Science.gov (United States)

    Tao, Jing; Yin, W. G.; Zhu, Y.; Sun, K.

    2014-03-01

    Doped manganites have a well-known unidirectional superlattice modulation at low temperatures, although the origin of the modulation is still under debate. The phase transition of the modulation in this compound has been characterized by the superlattice reflections and the transition temperature was determined when the modulation becomes long-range. Here we report a new description of the phase transition in La0.33Ca0.67MnO3 from the aspect of symmetry by measuring anisotropy based on transmission electron microscopy results. Instead of one phase transition, we found that the electronic structures undergo smectic, nematic and isotropic behaviors upon warming. Comparing to previous characterizations of the phase transition in La0.33Ca0.67MnO3, this symmetry measurement enables a better unification between electronic structure and other properties such as the crystal lattice variation. Moreover, we directly observed the creation of dislocation pairs in the smectic phase, which is consistent with the dislocation-proliferation mechanism predicted by the nematicity theory in correlated systems. The defect observations also suggest the charge and orbital ordering nature of the modulation in La0.33Ca0.67MnO3.

  16. Response of acoustic phonons to charge and orbital order in LaSr{sub 2}Mn{sub 2}O{sub 7}

    Energy Technology Data Exchange (ETDEWEB)

    Weber, Frank [Karlsruhe Institute of Technology, Institute of Solid State Physics, Karlsruhe (Germany); Materials Science Division, Argonne National Laboratory, Argonne IL (United States); Rosenkranz, Stephan; Castellan, John-Paul; Osborn, Ray; Zheng, Hong; Mitchell, John F. [Materials Science Division, Argonne National Laboratory, Argonne IL (United States); Chen, Ying; Chi, Songxue [NIST Center for Neutron Research, National Institute of Standards and Technology, Gaithersburg, MD (United States); Department of Materials Science and Engineering, University of Maryland (United States); Lynn, Jeffrey W. [NIST Center for Neutron Research, National Institute of Standards and Technology, Gaithersburg, MD (United States); Reznik, Dmitry [Karlsruhe Institute of Technology, Institute of Solid State Physics, Karlsruhe (Germany); Department of Physics, University of Colorado (United States)

    2012-07-01

    The acoustic phonons in the 50% doped bilayer manganite LaSr{sub 2}Mn{sub 2}O{sub 7} exhibiting CE type charge order were investigated using inelastic neutron scattering. At the onset of charge ordering, we observe an abrupt increase (decrease) of the energies (linewidths) of the transverse acoustic phonon along (110), which crosses the CE ordering wave vector. This effect is, however, not localized at the CE ordering wave vector, but is observed over an extended range of momentum transfers, for which the phonon energy is lower than 15 meV. These observations indicate a reduced electron-phonon coupling due to a partial removal of the Fermi surface and provide direct evidence for a link between electron-phonon coupling and charge order in manganites. However, the observed response is not consistent with a standard charge-density-wave mechanism, clearly showing that the transition is unconventional.

  17. Orbital symmetry of charge-density-wave order in La1.875Ba0.125CuO4 and YBa2Cu3O6.67

    Science.gov (United States)

    Achkar, A. J.; He, F.; Sutarto, R.; McMahon, Christopher; Zwiebler, M.; Hücker, M.; Gu, G. D.; Liang, Ruixing; Bonn, D. A.; Hardy, W. N.; Geck, J.; Hawthorn, D. G.

    2016-06-01

    Recent theories of charge-density-wave (CDW) order in high-temperature superconductors have predicted a primarily d CDW orbital symmetry. Here, we report on the orbital symmetry of CDW order in the canonical cuprate superconductors La1.875Ba0.125CuO4 (LBCO) and YBa2Cu3O6.67 (YBCO), using resonant soft X-ray scattering and a model mapped to the CDW orbital symmetry. From measurements sensitive to the O sublattice, we conclude that LBCO has predominantly s' CDW orbital symmetry, in contrast to the d orbital symmetry recently reported in other cuprates. Furthermore, we show for YBCO that the CDW orbital symmetry differs along the a and b crystal axes and that these both differ from LBCO. This work highlights CDW orbital symmetry as an additional key property that distinguishes the different cuprate families. We discuss how the CDW symmetry may be related to the `1/8-anomaly’ and to static spin ordering.

  18. Two-Centered Magical Charge Orbits

    CERN Document Server

    Andrianopoli, Laura; Ferrara, Sergio; Marrani, Alessio; Trigiante, Mario

    2011-01-01

    We determine the two-centered generic charge orbits of magical N = 2 and maximal N = 8 supergravity theories in four dimensions. These orbits are classified by seven U-duality invariant polynomials, which group together into four invariants under the horizontal symmetry group SL(2,R). These latter are expected to disentangle different physical properties of the two-centered black-hole system. The invariant with the lowest degree in charges is the symplectic product (Q1,Q2), known to control the mutual non-locality of the two centers.

  19. The Orbit of Water Droplets around Charged Rod

    Science.gov (United States)

    Ferstl, Andrew; Burns, Andrew

    2013-01-01

    The motion of charges around a centrally charged object is often compared to gravitational orbits (such as satellites around planets). Recently, a video taken by astronaut Don Pettit onboard the International Space Station shows water droplets orbiting a charged knitting needle. Here we attempt to model this motion and estimate the charges on the…

  20. Charged-particle orbits near a magnetic null point

    OpenAIRE

    Jaroensutasinee, K.; Rowlands, G.

    2000-01-01

    An approximate analytical expression is obtained for the orbits of a charged particle moving in a cusp magnetic field. The particle orbits pass close to or through a region of zero magnetic field before being reflected in regions where the magnetic field is strong. Comparison with numerically evaluated orbits shows that the analytical formula is surprisingly good and captures all the main features of the particle motion. A map describing the long-time behaviour of such orbits is obtained.

  1. Polar antiferromagnets produced with orbital order.

    Science.gov (United States)

    Ogawa, Naoki; Ogimoto, Yasushi; Ida, Yoshiaki; Nomura, Yusuke; Arita, Ryotaro; Miyano, Kenjiro

    2012-04-13

    Polar states are realized in pseudocubic manganite films fabricated on high-index substrates, in which a Jahn-Teller (JT) distortion remains an active variable. Several types of orbital orders (OOs) were found to develop large optical second harmonics, signaling broken-inversion symmetry distinct from their bulk forms and films on (100) substrates. The observed symmetry lifting and first-principles calculation both indicate that the modified JT q2 mode drives Mn-site off centering, which can be controlled by a magnetic-field-induced phase transition via a coupling of OO and spin orders.

  2. Orbital Motion of Electrically Charged Spheres in Microgravity

    Science.gov (United States)

    Banerjee, Shubho; Andring, Kevin; Campbell, Desmond; Janeski, John; Keedy, Daniel; Quinn, Sean; Hoffmeister, Brent

    2008-01-01

    The similar mathematical forms of Coulomb's law and Newton's law of gravitation suggest that two uniformly charged spheres should be able to orbit each other just as two uniform spheres of mass are known to do. In this paper we describe an experiment that we performed to demonstrate such an orbit. This is the first published account of a…

  3. Capacity of arbitrary-order orbital angular momentum multiplexing system

    Science.gov (United States)

    Zhao, Yaqin; Zhong, Xin; Ren, Guanghui; He, Shengyang; Wu, Zhilu

    2017-03-01

    Arbitrary-order orbital angular momentum multiplexing (AOAMM) systems utilize OAM modes with both integer and fractional topological charges which are non-orthogonal. In this paper, the transmission matrix and the capacity per unit bandwidth, i.e., the spectral efficiency (SE) of an AOAMM system is derived based on the spatial cross correlations of the OAM submodes under different aperture conditions. The results show that in limited apertures, the SEs of AOAMM systems increase dramatically as the interval of two adjacent OAM submodes decreases by losing orthogonality. AOAMM systems are effective choices for satisfying the explosive growth of the communication requirements. This paper provides insight into the selection of spatially multiplexing approaches and the design of interference mitigation techniques for AOAMM systems with increased SEs.

  4. Interaction induced staggered spin-orbit order in two-dimensional electron gas

    Energy Technology Data Exchange (ETDEWEB)

    Das, Tanmoy [Los Alamos National Laboratory

    2012-06-05

    Decoupling spin and charge transports in solids is among the many prerequisites for realizing spin electronics, spin caloritronics, and spin-Hall effect. Beyond the conventional method of generating and manipulating spin current via magnetic knob, recent advances have expanded the possibility to optical and electrical method which are controllable both internally and externally. Yet, due to the inevitable presence of charge excitations and electrical polarizibility in these methods, the separation between spin and charge degrees of freedom of electrons remains a challenge. Here we propose and formulate an interaction induced staggered spin-orbit order as a new emergent phase of matter. We show that when some form of inherent spin-splitting via Rashba-type spin-orbit coupling renders two helical Fermi surfaces to become significantly nested, a Fermi surface instability arises. To lift this degeneracy, a spontaneous symmetry breaking spin-orbit density wave develops, causing a surprisingly large quasiparticle gapping with chiral electronic states, with no active charge excitations. Since the staggered spin-orbit order is associated with a condensation energy, quantified by the gap value, destroying such spin-orbit interaction costs sufficiently large perturbation field or temperature or de-phasing time. BiAg2 surface state is shown to be a representative system for realizing such novel spin-orbit interaction with tunable and large strength, and the spin-splitting is decoupled from charge excitations.

  5. Charge preserving high order PIC schemes

    Energy Technology Data Exchange (ETDEWEB)

    Londrillo, P., E-mail: pasquale.londrillo@oabo.inaf.i [INAF Bologna Osservatorio Astronomico (Italy); INFN Sezione Bologna (Italy); Benedetti, C.; Sgattoni, A.; Turchetti, G. [INFN Sezione Bologna (Italy); Dipartimento di Fisica dell' Universita di Bologna (Italy)

    2010-08-01

    In this paper we present some new results on our investigation aimed at extending to higher order (HOPIC) the classical PIC framework. After reviewing the basic resolution properties of the Runge-Kutta time integrator, coupled to fourth (sixth) order compact schemes for space derivatives in the Maxwell equations, we focus on the problem of extending charge conservation schemes to a general HOPIC framework. This issue represents the main contribution of the present work. We consider then a few numerical examples of 1D laser-plasma interaction in the under-dense and over-dense regimes relevant for ions acceleration, to test grid convergence and to compare HOPIC results with standard PIC schemes (LOPIC).

  6. Periodic Orbits in Rotating Second Degree and Order Gravity Fields

    Institute of Scientific and Technical Information of China (English)

    Wei-Duo Hu; Daniel J.Scheeres

    2008-01-01

    Periodic orbits in an arbitrary 2nd degree and order uniformly rotating gravity field are studied. We investigate the four equilibrium points in this gravity field. We see that close relation exists between the stability of these equilibria and the existence and stability of their nearby periodic orbits. We check the periodic orbits with non-zero periods. In our searching procedure for these periodic orbits, we remove the two unity eigenvalues from the state transition matrix to find a robust, non-singular linear map to solve for the periodic orbits. The algorithm converges well, especially for stable periodic orbits. Using the searching procedure, which is relatively automatic, we find five basic families of periodic orbits in the rotating second degree and order gravity field for planar motion, and discuss their existence and stability at different central body rotation rates.

  7. Charged aerodynamics of a Low Earth Orbit cylinder

    Science.gov (United States)

    Capon, C. J.; Brown, M.; Boyce, R. R.

    2016-11-01

    This work investigates the charged aerodynamic interaction of a Low Earth Orbiting (LEO) cylinder with the ionosphere. The ratio of charge to neutral drag force on a 2D LEO cylinder with diffusely reflecting cool walls is derived analytically and compared against self-consistent electrostatic Particle-in-Cell (PIC) simulations. Analytical calculations predict that neglecting charged drag in an O+ dominated LEO plasma with a neutral to ion number density ratio of 102 will cause a 10% over-prediction of O density based on body accelerations when body potential (ɸB) is ≤ -390 V. Above 900 km altitude in LEO, where H+ becomes the dominant ion species, analytical predictions suggest charge drag becomes equivalent to neutral drag for ɸB ≤ -0.75 V. Comparing analytical predictions against PIC simulations in the range of 0 PIC simulations, our in-house 6 degree of freedom orbital propagator saw a reduction in the semi-major axis of a 10 kg satellite at 700 km of 6.9 m/day and 0.98 m/day at 900 km compared that caused purely by neutral drag - 0.67 m/day and 0.056 m/day respectively. Hence, this work provides initial evidence that charged aerodynamics may become significant compared to neutral aerodynamics for high voltage LEO bodies.

  8. Charge Orbits of Extremal Black Holes in Five Dimensional Supergravity

    CERN Document Server

    Cerchiai, Bianca L; Marrani, Alessio; Zumino, Bruno

    2010-01-01

    We derive the U-duality charge orbits, as well as the related moduli spaces, of "large" and "small" extremal black holes in non-maximal ungauged Maxwell-Einstein supergravities with symmetric scalar manifolds in d=5 space-time dimensions. The stabilizer groups of the various classes of orbits are obtained by determining and solving suitable U-invariant sets of constraints, both in "bare" and "dressed" charges bases, with various methods. After a general treatment of attractors in real special geometry (also considering non-symmetric cases), the N=2 "magic" theories, as well as the N=2 Jordan symmetric sequence, are analyzed in detail. Finally, the half-maximal (N=4) matter-coupled supergravity is also studied in this context.

  9. Charge conservation effects for high order fluctuations

    CERN Document Server

    Begun, Viktor

    2016-01-01

    The exact charge conservation significantly impacts multiplicity fluctuations. The result depends strongly on the part of the system charge carried by the particles of interest. Along with the expected suppression of fluctuations for large systems, charge conservation may lead to negative skewness or kurtosis for small systems.

  10. Theoretical visualization of charge order in cuprates

    Science.gov (United States)

    Choubey, Peayush; Tu, Wei-Lin; Lee, Ting-Kuo; Hirschfeld, Peter

    The anti-phase charge density wave (AP-CDW) state obtained in by solving the renormalized mean-field theory of the t-J model was shown to have a dominant d-form factor for the bond order. However, the local density of states (LDOS) is only defined at the Cu lattice site. In order to compare with scanning tunneling microscopy (STM) experiments in detail, we compute the continuum LDOS in the AP-CDW state at typical STM tip heights using Bi2Sr2Ca2CuO2 Wannier functions obtained from first principles. The resulting spatial patterns compare very well with experimental results, and show the important role of the planar O2p states filtered through the BiO and SrO layers. In addition, we compute the Cu and O sublattice LDOS and Fourier transform it to obtain the amplitudes of s, s' and d-form factors actually reported in an STM experiment.

  11. Physics of orbital degree of freedom - resonant X-ray scattering for observation of orbital ordering

    CERN Document Server

    Hirota, K

    2003-01-01

    Orbital degree of freedom plays very important roles in electric and magnetic properties in strongly correlated electron systems. The method for measurement of orbital ordering, however, has been limited so far. Recently it has been pointed out that the resonant X-ray scattering (RXS) technique is a very powerful tool to observe the ordering. In ths paper, the principle of RXS and the recent development are described after the general introduction of orbital degree of freedom. Finally the future in orbital physics will be discussed. (author)

  12. Chaos, Order Statistics and Unstable Periodic Orbits

    CERN Document Server

    Valsakumar, M C; Kanmani, S

    1999-01-01

    We present a new method for locating unstable periodic points of one dimensional chaotic maps. This method is based on order statistics. The densities of various maxima of the iterates are discontinuous exactly at unstable periodic points of the map. This is illustrated using logistic map where densities corresponding to a small number of iterates have been obtained in closed form. This technique can be applied to the class of continuous time systems where the successive maxima of the time series behave as if they were generated from a unimodal map. This is demonstrated using Lorenz model.

  13. Magnetic and orbital ordering in the iron-based superconductors. Role of spin-orbit coupling

    Energy Technology Data Exchange (ETDEWEB)

    Ahn, Felix; Eremin, Ilya [Institut fuer Theoretische Physik III, Ruhr-Universitaet Bochum (Germany); Knolle, Johannes [Max Planck Institute for the Physics of Complex Systems, Dresden (Germany); Fernandes, Rafael [School of Physics and Astronomy, University of Minnesota, Minneapolis, MN (United States)

    2015-07-01

    We analyze the magnetic ordering in the iron-based superconductors in presence of spin-orbit coupling. Based on several tight-binding parametrizations of the 3d electron states we show how the spin-orbit coupling introduces the anisotropy of the magnetization of the striped antiferromagnetic state by lifting the degeneracy of all three components of the magnetization m{sub x}, m{sub y} and m{sub z}. The orientation of the magnetic moment is determined by the contribution of the xy, xz, and yz orbitals to the electronic states near the Fermi level of the electron and hole bands and is determined by the electron filling. We find that within an itinerant approach the magnetic ordering is most favorable along the wavevector of the striped AF state. This appears to be a natural consequence of the spin-orbit coupling in the striped AF state where the ferro-orbital order of the xz and yz orbitals is only a consequence of the striped AF order. We further analyze the role of spin-orbit coupling for the C{sub 4} magnetic structure where SDW order parameters with both wavevectors, Q{sub x} = (π,0) and Q{sub y} = (0,π), coexist.

  14. Coherent transfer of optical orbital angular momentum in multi-order Raman sideband generation

    CERN Document Server

    Strohaber, J; Sokolov, A V; Kolomenskii, A A; Paulus, G G; Schuessler, H A

    2012-01-01

    Experimental results from the generation of Raman sidebands using optical vortices are presented. By generating two sets of sidebands originating from different locations in a Raman active crystal, one set containing optical orbital angular momentum and the other serving as a reference, a Young's double slit experiment was simultaneously realized for each sideband. The interference between the two sets of sidebands was used to determine the helicity and topological charge in each order. Topological charges in all orders were found to be discrete and follow selection rules predicted by a cascaded Raman process.

  15. Coherent transfer of optical orbital angular momentum in multi-order Raman sideband generation.

    Science.gov (United States)

    Strohaber, J; Zhi, M; Sokolov, A V; Kolomenskii, A A; Paulus, G G; Schuessler, H A

    2012-08-15

    Experimental results from the generation of Raman sidebands using optical vortices are presented. By generating two sets of sidebands originating from different locations in a Raman-active crystal, one set containing optical orbital angular momentum and the other serving as a reference, Young's double slit experiment was simultaneously realized for each sideband. The interference between the two sets of sidebands was used to determine the helicity and topological charge in each order. Topological charges in all orders were found to be discrete and follow selection rules predicted by a cascaded Raman process.

  16. Magnetism, Superconductivity, and Spontaneous Orbital Order in Iron-Based Superconductors: Which Comes First and Why?

    Science.gov (United States)

    Chubukov, Andrey V.; Khodas, M.; Fernandes, Rafael M.

    2016-10-01

    Magnetism and nematic order are the two nonsuperconducting orders observed in iron-based superconductors. To elucidate the interplay between them and ultimately unveil the pairing mechanism, several models have been investigated. In models with quenched orbital degrees of freedom, magnetic fluctuations promote stripe magnetism, which induces orbital order. In models with quenched spin degrees of freedom, charge fluctuations promote spontaneous orbital order, which induces stripe magnetism. Here, we develop an unbiased approach, in which we treat magnetic and orbital fluctuations on equal footing. Key to our approach is the inclusion of the orbital character of the low-energy electronic states into renormalization group (RG) analysis. We analyze the RG flow of the couplings and argue that the same magnetic fluctuations, which are known to promote s+- superconductivity, also promote an attraction in the orbital channel, even if the bare orbital interaction is repulsive. We next analyze the RG flow of the susceptibilities and show that, if all Fermi pockets are small, the system first develops a spontaneous orbital order, then s+- superconductivity, and magnetic order does not develop down to T =0 . We argue that this scenario applies to FeSe. In systems with larger pockets, such as BaFe2 As2 and LaFeAsO, we find that the leading instability is either towards a spin-density wave or superconductivity. We argue that in this situation nematic order is caused by composite spin fluctuations and is vestigial to stripe magnetism. Our results provide a unifying description of different iron-based materials.

  17. From Order to Chaos in Earth Satellite Orbits

    Science.gov (United States)

    Gkolias, Ioannis; Daquin, Jérôme; Gachet, Fabien; Rosengren, Aaron J.

    2016-11-01

    We consider Earth satellite orbits in the range of semimajor axes where the perturbing effects of Earth’s oblateness and lunisolar gravity are of comparable order. This range covers the medium-Earth orbits (MEO) of the Global Navigation Satellite Systems and the geosynchronous orbits (GEO) of the communication satellites. We recall a secular and quadrupolar model, based on the Milankovitch vector formulation of perturbation theory, which governs the long-term orbital evolution subject to the predominant gravitational interactions. We study the global dynamics of this two-and-a-half degrees-of-freedom Hamiltonian system by means of the fast Lyapunov indicator (FLI), used in a statistical sense. Specifically, we characterize the degree of chaoticity of the action space using angle-averaged normalized FLI maps, thereby overcoming the angle dependencies of the conventional stability maps. Emphasis is placed upon the phase-space structures near secular resonances, which are of primary importance to the space debris community. We confirm and quantify the transition from order to chaos in MEO, stemming from the critical inclinations and find that highly inclined GEO orbits are particularly unstable. Despite their reputed normality, Earth satellite orbits can possess an extraordinarily rich spectrum of dynamical behaviors and, from a mathematical perspective, have all the complications that make them very interesting candidates for testing the modern tools of chaos theory.

  18. From order to chaos in Earth satellite orbits

    CERN Document Server

    Gkolias, Ioannis; Gachet, Fabien; Rosengren, Aaron J

    2016-01-01

    We consider Earth satellite orbits in the range of semi-major axes where the perturbing effects of Earth's oblateness and lunisolar gravity are of comparable order. This range covers the medium-Earth orbits (MEO) of the Global Navigation Satellite Systems and the geosynchronous orbits (GEO) of the communication satellites. We recall a secular and quadrupolar model, based on the Milankovitch vector formulation of perturbation theory, which governs the long-term orbital evolution subject to the predominant gravitational interactions. We study the global dynamics of this two-and-a-half degrees of freedom Hamiltonian system by means of the fast Lyapunov indicator (FLI), used in a statistical sense. Specifically, we characterize the degree of chaoticity of the action space using angles-averaged normalized FLI maps, thereby overcoming the angle dependencies of the conventional stability maps. Emphasis is placed upon the phase-space structures near secular resonances which are of first importance to the space debris...

  19. Orbital order of spinless fermions near an optical Feshbach resonance

    Energy Technology Data Exchange (ETDEWEB)

    Hauke, Philipp [ICFO-Institut de Ciencies Fotoniques, Parc Mediterrani de la Tecnologia, E-08860 Castelldefels (Spain); Kavli Institute for Theoretical Physics, University of California, Santa Barbara, California 93106 (United States); Zhao, Erhai [Kavli Institute for Theoretical Physics, University of California, Santa Barbara, California 93106 (United States); Department of Physics and Astronomy, George Mason University, Fairfax, Virginia 22030 (United States); Goyal, Krittika; Deutsch, Ivan H. [Center for Quantum Information and Control (CQuIC), and Department of Physics and Astronomy, University of New Mexico, Albuquerque, New Mexico 87131 (United States); Liu, W. Vincent [Kavli Institute for Theoretical Physics, University of California, Santa Barbara, California 93106 (United States); Department of Physics and Astronomy, University of Pittsburgh, Pittsburgh, Pennsylvania 15260 (United States); Lewenstein, Maciej [ICFO-Institut de Ciencies Fotoniques, Parc Mediterrani de la Tecnologia, E-08860 Castelldefels (Spain); Kavli Institute for Theoretical Physics, University of California, Santa Barbara, California 93106 (United States); ICREA-Institucio Catalana de Recerca i Estudis Avancats, Lluis Companys 23, E-08010 Barcelona (Spain)

    2011-11-15

    We study the quantum phases of a three-color Hubbard model that arises in the dynamics of the p-band orbitals of spinless fermions in an optical lattice. Strong, color-dependent interactions are induced by an optical Feshbach resonance. Starting from the microscopic scattering properties of ultracold atoms, we derive the orbital exchange constants at 1/3 filling on the cubic optical lattice. Using this, we compute the phase diagram in a Gutzwiller ansatz. We find phases with ''axial orbital order'' in which p{sub z} and p{sub x}+ip{sub y} (or p{sub x}-ip{sub y}) orbitals alternate.

  20. Orbital ordering and the dilute effect in copper fluoride

    Energy Technology Data Exchange (ETDEWEB)

    Tatami, N. [Department of Physics, Tohoku University, Sendai, Miyagi 980-8578 (Japan)]. E-mail: tatam@iiyo.phys.tohoku.ac.jp; Ando, Y. [Department of Physics, Tohoku University, Sendai, Miyagi 980-8578 (Japan); Niioka, S. [Department of Physics, Tohoku University, Sendai, Miyagi 980-8578 (Japan); Kira, H. [Department of Physics, Tohoku University, Sendai, Miyagi 980-8578 (Japan); Onodera, M. [Department of Physics, Tohoku University, Sendai, Miyagi 980-8578 (Japan); Nakao, H. [Department of Physics, Tohoku University, Sendai, Miyagi 980-8578 (Japan); Iwasa, K. [Department of Physics, Tohoku University, Sendai, Miyagi 980-8578 (Japan); Murakami, Y. [Department of Physics, Tohoku University, Sendai, Miyagi 980-8578 (Japan); Kakiuchi, T. [GraduateUniversity for Advanced Studies, Tsukuba 305-0801 (Japan); Wakabayashi, Y. [Photon Factory, IMSS, KEK, Tsukuba, Ibaraki 305-0801 (Japan); Sawa, H. [Photon Factory, IMSS, KEK, Tsukuba, Ibaraki 305-0801 (Japan); Itoh, S. [Neutron Science Laboratory, IMSS, KEK, Tsukuba, Ibaraki 305-0801 (Japan)

    2007-03-15

    We have investigated the dilute effect on a typical orbital ordering system KCuF{sub 3} by partially substituting Zn for Cu. The crystal structure has been examined as a function of Cu concentration at room temperature by X-ray diffraction. It is found that the phase transition from a tetragonal structure to a cubic one occurs with decreasing Cu concentration. This structural phase transition is confirmed to be an orbital order-disorder transition by the resonant X-ray scattering (RXS) technique.

  1. Evidence for orbital ordering in LaCoO3

    NARCIS (Netherlands)

    Maris, G; Ren, Y; Volotchaev, [No Value; Zobel, C; Lorenz, T; Palstra, TTM

    2003-01-01

    We present powder and single-crystal x-ray diffraction data as evidence for a monoclinic distortion in the low-spin (S=0) and intermediate spin states (S=1) of LaCoO3. The alternation of short and long bonds in the ab plane indicates the presence of e(g) orbital ordering induced by a cooperative Jah

  2. Orbital-motion-limited theory of dust charging and plasma response

    CERN Document Server

    Tang, Xian-Zhu

    2015-01-01

    The foundational theory for dusty plasmas is the dust charging theory that provides the dust potential and charge arising from the dust interaction with a plasma. The most widely used dust charging theory for negatively charged dust particles is the so-called orbital motion limited (OML) theory, which predicts the dust potential and heat collection accurately for a variety of applications, but was previously found to be incapable of evaluating the dust charge and plasma response in any situation. Here we report a revised OML formulation that is able to predict the plasma response and hence the dust charge. Numerical solutions of the new OML model show that the widely-used Whipple approximation of dust charge-potential relationship agrees with OML theory in the limit of small dust radius compared with plasma Debye length, but incurs large (order-unity) deviation from the OML prediction when the dust size becomes comparable with or larger than plasma Debye length. This latter case is expected for the important ...

  3. ISS Charging Hazards and Low Earth Orbit Space Weather Effects

    Science.gov (United States)

    Minow, Joseph; Parker, L.; Coffey, V.; Wright K.; Koontz, S.; Edwards, D.

    2008-01-01

    Current collection by high voltage solar arrays on the International Space Station (ISS) drives the vehicle to negative floating potentials in the low Earth orbit daytime plasma environment. Pre-flight predictions of ISS floating potentials Phi greater than |-100 V| suggested a risk for degradation of dielectric thermal control coatings on surfaces in the U.S. sector due to arcing and an electrical shock hazard to astronauts during extravehicular activity (EVA). However, hazard studies conducted by the ISS program have demonstrated that the thermal control material degradation risk is effectively mitigated during the lifetime of the ISS vehicle by a sufficiently large ion collection area present on the vehicle to balance current collection by the solar arrays. To date, crew risk during EVA has been mitigated by operating one of two plasma contactors during EVA to control the vehicle potential within Phi less than or equal to |-40 V| with a backup process requiring reorientation of the solar arrays into a configuration which places the current collection surfaces into wake. This operation minimizes current collection by the solar arrays should the plasma contactors fail. This paper presents an analysis of F-region electron density and temperature variations at low and midlatitudes generated by space weather events to determine what range of conditions represent charging threats to ISS. We first use historical ionospheric plasma measurements from spacecraft operating at altitudes relevant to the 51.6 degree inclination ISS orbit to provide an extensive database of F-region plasma conditions over a variety of solar cycle conditions. Then, the statistical results from the historical data are compared to more recent in-situ measurements from the Floating Potential Measurement Unit (FPMU) operating on ISS in a campaign mode since its installation in August, 2006.

  4. Mean-Field Theory of Intra-Molecular Charge Ordering in (TTM--TTP)I3

    Science.gov (United States)

    Omori, Yukiko; Tsuchiizu, Masahisa; Suzumura, Yoshikazu

    2011-02-01

    We examine an intra-molecular charge-ordered (ICO) state in the multi-orbital molecular compound (TTM--TTP)I3 on the basis of an effective two-orbital model derived from ab initio calculations. Representing the model in terms of the fragment molecular-orbital (MO) picture, the ICO state is described as the charge disproportionation on the left and right fragment MOs. By applying the mean-field theory, the phase diagram of the ground state is obtained as a function of the inter-molecular Coulomb repulsion and the intra-molecular transfer integral. The ICO state is stabilized by large inter-fragment Coulomb interactions, and the small intra-molecular transfer energy between two fragment MOs. Furthermore, we examine the finite-temperature phase diagram. The relevance to the experimental observations in the molecular compound of (TTM--TTP)I3 is also discussed.

  5. Resonant x-ray scattering in 3d-transition-metal oxides: Anisotropy and charge orderings

    Science.gov (United States)

    Subías, G.; García, J.; Blasco, J.; Herrero-Martín, J.; Sánchez, M. C.

    2009-11-01

    The structural, magnetic and electronic properties of transition metal oxides reflect in atomic charge, spin and orbital degrees of freedom. Resonant x-ray scattering (RXS) allows us to perform an accurate investigation of all these electronic degrees. RXS combines high-Q resolution x-ray diffraction with the properties of the resonance providing information similar to that obtained by atomic spectroscopy (element selectivity and a large enhancement of scattering amplitude for this particular element and sensitivity to the symmetry of the electronic levels through the multipole electric transitions). Since electronic states are coupled to the local symmetry, RXS reveals the occurrence of symmetry breaking effects such as lattice distortions, onset of electronic orbital ordering or ordering of electronic charge distributions. We shall discuss the strength of RXS at the K absorption edge of 3d transition-metal oxides by describing various applications in the observation of local anisotropy and charge disproportionation. Examples of these resonant effects are (I) charge ordering transitions in manganites, Fe3O4 and ferrites and (II) forbidden reflections and anisotropy in Mn3+ perovskites, spinel ferrites and cobalt oxides. In all the studied cases, the electronic (charge and/or anisotropy) orderings are determined by the structural distortions.

  6. Tuning the topological charge of laser high-order harmonics

    CERN Document Server

    Gauthier, D; Adhikary, G; Camper, A; Chappuis, C; Cucini, R; Dovillaire, G; Géneaux, R; Poletto, L; Ressel, B; Ruchon, T; Spezzani, C; Stupar, M; De Ninno, G

    2016-01-01

    We report on the generation of optical vortices carrying a controllable amount of orbital angular momentum in laser high-order harmonics in gas. The experiment is based on two-color wave mixing, where a vortex and a Gaussian beam are spatially overlapped in the generation medium. Such a setup allows efficient and robust generation of lower order orbital angular momentum modes. The results constitute the first experimental verification of the conservation rule for orbital angular momentum in high-harmonic generation using two driving beams. Our findings significantly extend the capability of controlling the spatial properties of femtosecond extreme-ultraviolet pulses and could lead to entirely new experiments in the field of light-matter interactions.

  7. Dynamics of Charge Transfer in Ordered and Chaotic Nucleotide Sequences

    CERN Document Server

    Fialko, N S

    2013-01-01

    Charge transfer is considered in systems composed of a donor, an acceptor and bridge sites of (AT) nucleotide pairs. For a bridge consisting of 180 (AT) pairs, three cases are dealt with: a uniform case, when all the nucleotides in each strand are identical; an ordered case, when nucleotides in each DNA strand are arranged in an orderly fashion; a chaotic case, when (AT) and (TA) pairs are arranged randomly. It is shown that in all the cases a charge transfer from a donor to an acceptor can take place. All other factors being equal, the transfer is the most efficient in the uniform case, the ordered and chaotic cases are less and the least efficient, accordingly. The results obtained are in agreement with experimental data on long-range charge transfer in DNA.

  8. Coexistence of charge and ferromagnetic order in fcc Fe.

    Science.gov (United States)

    Hsu, Pin-Jui; Kügel, Jens; Kemmer, Jeannette; Parisen Toldin, Francesco; Mauerer, Tobias; Vogt, Matthias; Assaad, Fakher; Bode, Matthias

    2016-03-14

    Phase coexistence phenomena have been intensively studied in strongly correlated materials where several ordered states simultaneously occur or compete. Material properties critically depend on external parameters and boundary conditions, where tiny changes result in qualitatively different ground states. However, up to date, phase coexistence phenomena have exclusively been reported for complex compounds composed of multiple elements. Here we show that charge- and magnetically ordered states coexist in double-layer Fe/Rh(001). Scanning tunnelling microscopy and spectroscopy measurements reveal periodic charge-order stripes below a temperature of 130 K. Close to liquid helium temperature, they are superimposed by ferromagnetic domains as observed by spin-polarized scanning tunnelling microscopy. Temperature-dependent measurements reveal a pronounced cross-talk between charge and spin order at the ferromagnetic ordering temperature about 70 K, which is successfully modelled within an effective Ginzburg-Landau ansatz including sixth-order terms. Our results show that subtle balance between structural modifications can lead to competing ordering phenomena.

  9. Pressure-induced frustration in charge ordered spinel AlV2O4

    Science.gov (United States)

    Kalavathi, S.; Vennila Raju, Selva; Williams, Quentin; Sahu, P. Ch; Sastry, V. S.; Sahu, H. K.

    2013-07-01

    AlV2O4 is the only spinel compound so far known that exists in the charge ordered state at room temperature. It is known to transform to a charge frustrated cubic spinel structure above 427 ° C. The presence of multivalent V ions in the pyrochlore lattice of the cubic spinel phase brings about the charge frustration that is relieved in the room temperature rhombohedral phase by the clustering of vanadium into a heptamer molecular unit along with a lone V atom. The present work is the first demonstration of pressure-induced frustration in the charge ordered state of AlV2O4. Synchrotron powder x-ray diffraction studies carried out at room temperature on AlV2O4 subjected to high pressure in a diamond anvil cell show that the charge ordered rhombohedral phase becomes unstable under the application of pressure and transforms to the frustrated cubic spinel structure. The frustration is found to be present even after pressure recovery. The possible role of pressure on vanadium t2g orbitals in understanding these observations is discussed.

  10. Charge orders, magnetism and pairings in the cuprate superconductors.

    Science.gov (United States)

    Kloss, T; Montiel, X; de Carvalho, V S; Freire, H; Pépin, C

    2016-08-01

    We review the recent developments in the field of cuprate superconductors with special focus on the recently observed charge order in the underdoped compounds. We introduce new theoretical developments following the study of the antiferromagnetic quantum critical point in two dimensions, in which preemptive orders in both charge and superconducting (SC) sectors emerge, that are in turn related by an SU(2) symmetry. We consider the implications of this proliferation of orders in the underdoped region, and provide a study of the type of fluctuations which characterize the SU(2) symmetry. We identify an intermediate energy scale where the SC fluctuations are dominant and argue that they are unstable towards the formation of a resonant excitonic state at the pseudogap temperature T (*). We discuss the implications of this scenario for a few key experiments.

  11. Superconductivity and spin excitations in orbitally ordered FeSe

    Science.gov (United States)

    Kreisel, Andreas; Mukherjee, Shantanu; Hirschfeld, P. J.; Andersen, B. M.

    We provide a band-structure with low-energy properties consistent with recent photoemission and quantum oscillations measurements on the Fe-based superconductor FeSe, including a mean-field like orbital ordering in the dxz /dyz channel, and show that this model also accounts for the temperature dependence of the measured Knight shift and the spin-relaxation rate. An RPA calculation of the dynamical spin susceptibility yields spin excitations which are peaked at wave vector (π , 0) in the 1-Fe Brillouin zone, with a broad maximum at energies of order a few meV. Furthermore, the superconducting gap structure obtained from spin fluctuation theory exhibits nodes on the electron pockets, consistent with the 'V'-shaped density of states measured by tunneling spectroscopy on this material. The redistribution of spectral weight in the superconducting state creates a (π , 0) ''neutron resonance'' as seen in recent experiments. Comparing to various experimental results, we give predictions for further studies A.K. and B.M.A. acknowledge financial support from a Lundbeckfond fellowship (Grant No. A9318). P.J.H. was partially supported by the Department of Energy under Grant No. DE-FG02-05ER46236.

  12. Benchmark of ACCSIM-ORBIT codes for space charge and electron-lens compensation

    CERN Document Server

    Masamitsu, Aiba

    2008-01-01

    Numerical simulation is a possible approach to evaluate and to understand space charge effects in the CERN injector chain for the LHC. Several codes to simulate space charge effects have been developed, and we performed a benchmark of ACCSIM [1] and ORBIT [2] in this study. The study is highly motivated since beam losses and/or deteriorations in beam quality due to space charge effects are not negligible or sometimes considerable in the complex, especially in the Proton Synchrotron Booster. We also discuss a possibility of compensation of space charge effects by applying “electron-lens”.

  13. Theoretical study of the role of charge ordering in antiferromagnetically ordered manganites

    Science.gov (United States)

    Panda, Saswati; Kar, J. K.; Rout, G. C.

    2016-09-01

    We address the interplay of charge and magnetic orderings in colossal magnetoresistive material manganese oxides. We propose here on-site double exchange spin-spin interaction in the presence of Heisenberg-type spin-spin interaction in localized t 2g core electrons. We consider charge-density wave (CDW) interaction in the crystal lattice as an extra mechanism in the itinerant e g band, to take into account of colossal magnetoresistance (CMR) in the system. We calculate electron Green’s functions by Zubarev’s Green’s function technique and hence calculate the charge-ordering gap and magnetic gap in the conduction band as well as core electron states. These orders are solved self-consistently for different model parameters of the system. We observe that the induced magnetic gap in the conduction band exists near the antiferromagnetic Néel temperature, which accounts for the CMR in the system. For all values of temperature, the CDW coupling lies in the range of g = 0.04 to 0.06, where the induced magnetic gap exists. The temperature-dependent specific heat exhibits anomalous jumps near charge-ordering and magnetic-ordering temperatures. The e g electron density of states exhibits a two-gap structure which explains tunneling conductance spectra measurements.

  14. Orbital quantization in the high-magnetic-field state of a charge-density-wave system

    Science.gov (United States)

    Andres, D.; Kartsovnik, M. V.; Grigoriev, P. D.; Biberacher, W.; Müller, H.

    2003-11-01

    A superposition of the Pauli and orbital couplings of a high magnetic field to charge carriers in a charge-density-wave (CDW) system is proposed to give rise to transitions between subphases with quantized values of the CDW wave vector. By contrast to the purely orbital field-induced density-wave effects which require a strongly imperfect nesting of the Fermi surface, the new transitions can occur even if the Fermi surface is well nested at zero field. We suggest that such transitions are observed in the organic metal α-(BEDT-TTF)2KHg(SCN)4 under a strongly tilted magnetic field.

  15. Charge ordering phenomena and superconductivity in underdoped cuprates

    Energy Technology Data Exchange (ETDEWEB)

    Tassini, Leonardo [Bayerische Akademie der Wissenschaften, Muenchen (Germany). Lehrstuhl E23 fuer Technische Physik

    2008-01-16

    In this thesis electronic properties of two prototypical copper-oxygen superconductors were studied with Raman scattering. The underdoped regime including the onset point of superconductivity p{sub sc1} was investigated. Evidence of quasi one-dimensional (1D) dynamical stripes was found. The 1D structures have a universal preferential orientation along the diagonals of the CuO{sub 2} planes below p{sub sc1}. At p{sub sc1}, lattice and electron dynamics change discontinuously. The results show that charge ordering drives the transition at p{sub sc1} and that the maximal transition temperature to superconductivity at optimal doping T{sub c}{sup MAX} depends on the type of ordering at p{sub sc1}. (orig.)

  16. Experimental Tests of UltraFlex Array Designs in Low Earth Orbital and Geosynchronous Charging Environments

    Science.gov (United States)

    Galofaro, Joel T.; Vayner, Boris V.; Hillard, Grover B.

    2011-01-01

    The present ground based investigations give the first definitive look describing the expected on-orbit charging behavior of Orion UltraFlex array coupons in the Low Earth Orbital and Geosynchronous Environments. Furthermore, it is important to note that the LEO charging environment also applies to the International Space Station as well as to the lunar mission charging environments. The GEO charging environment includes the bounding case for all lunar orbital and lunar surface mission environments. The UltraFlex thin film photovoltaic array technology has been targeted to become the sole power system for life support and on-orbit power for the manned Aires Crew Exploration Vehicle. It is therefore, crucial to gain an understanding of the complex charging behavior to answer some of the basic performance and survivability issues in an attempt to ascertain that a single UltraFlex array design will be able to cope with the projected worst case LEO and GEO charging environments. Testing was limited to four array coupons, two coupons each from two different array manufactures, Emcore and Spectrolab. The layout of each array design is identical and varies only in the actual cell technology used. The individual array cells from each manufacturer have an antireflection layered coating and come in two different varieties either uncoated (only AR coating) or coated with a thin conducting ITO layer. The LEO Plasma tests revealed that all four coupons passed the arc threshold -120 V bias tests. GEO electron gun charging tests revealed that only front side area of ITO coated coupons passed tests. Only the Emcore AR array passed backside Stage 2 GEO Tests.

  17. Persistent Spin and Charge Currents in Open Conducting Ring Subjected to Rashba Spin-Orbit Coupling

    Institute of Scientific and Technical Information of China (English)

    ZHANG Xi-Sua; XIONG Shi-Jie

    2008-01-01

    We investigate persistent charge and spin currents of a one-dimensional ring with Rashba spin-orbit coupling and connected asymmetrically to two external leads spanned with angle (φ)0.Because of the asymmetry of the structure and the spin-reflection,the persistent charge and spin currents can be induced.The magnification of persistent currents can be obtained when tuning the energy of incident electron to the sharp zero and sharp resonance of transmission depending on the Aharonov-Casher (AC) phase due to the spin-orbit coupling and the angle spanned by two leads (φ)0.The general dependence of the charge and spin persistent currents on these parameters is obtained.This suggests a possible method of controlling the magnitude and direction of persistent currents by tuning the AC phase and (φ)0,without the electromagnetic flux though the ring.

  18. Charge ordering in low dimensional organic conductors: Structural aspects

    Energy Technology Data Exchange (ETDEWEB)

    Pouget, Jean-Paul; Foury-Leylekian, Pascale [Laboratoire de Physique des Solides, Universite Paris-sud, CNRS UMR 8502, Batiment 510, 91405 Orsay Cedex (France); Alemany, Pere [Departament de Quimica Fisica and Institut de Quimica Teorica i Computacional (IQTCUB), Universitat de Barcelona, Diagonal 627, 08028 Barcelona (Spain); Canadell, Enric [Institut de Ciencia de Materials de Barcelona, CSIC, Campus UAB, 08193 Bellaterra (Spain)

    2012-05-15

    The paper points out the importance of the coupling between anions and donors in order to achieve the 4k{sub F} charge localization observed in (TMTTF){sub 2}PF{sub 6}, {delta}-(EDT-TTF-CONMe{sub 2}){sub 2}Br and (o-DMTTF){sub 2}Cl/Br salts, the 2k{sub F} charge density wave (CDW) ground state of {alpha}-(BEDT-TTF){sub 2}KHg(SCN){sub 4} and the metal to insulator transition of {alpha}-(BEDT-TTF){sub 2}I{sub 3}. This coupling leads to a cooperative displacement wave of the anions accompanied by a modulation of the density of {pi} holes on the donors. We distinguish two principal anion-donor coupling mechanisms: a direct mechanism via the Hartree anion potential on donor sites and an indirect mechanism via the polarization of {sigma} bonds activated by the modification of the H bonds network. Both kinds of interaction are tuned by the relative displacement of the anions with respect to the donors. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  19. Intra-unit-cell nematic charge order in the titanium-oxypnictide family of superconductors

    Science.gov (United States)

    Frandsen, Benjamin A.; Bozin, Emil S.; Hu, Hefei; Zhu, Yimei; Nozaki, Yasumasa; Kageyama, Hiroshi; Uemura, Yasutomo J.; Yin, Wei-Guo; Billinge, Simon J. L.

    2014-12-01

    Understanding the role played by broken-symmetry states such as charge, spin and orbital orders in the mechanism of emergent properties, such as high-temperature superconductivity, is a major current topic in materials research. That the order may be within one unit cell, such as nematic, was only recently considered theoretically, but its observation in the iron-pnictide and doped cuprate superconductors places it at the forefront of current research. Here, we show that the recently discovered BaTi2Sb2O superconductor and its parent compound BaTi2As2O form a symmetry-breaking nematic ground state that can be naturally explained as an intra-unit-cell nematic charge order with d-wave symmetry, pointing to the ubiquity of the phenomenon. These findings, together with the key structural features in these materials being intermediate between the cuprate and iron-pnictide high-temperature superconducting materials, render the titanium oxypnictides an important new material system to understand the nature of nematic order and its relationship to superconductivity.

  20. Orbital angular momentum of the laser beam and the second order intensity moments

    Institute of Scientific and Technical Information of China (English)

    高春清[1; 魏光辉[2; HorstWeber[3

    2000-01-01

    From the wave equation of a generalized beam the orbital angular momentum is studied. It is shown that the orbital angular momentum exists not only in the Laguerre-Gaussian beam, but in any beam with an angular-dependent structure. By calculating the second order intensity moments of the beam the relation between the orbital angular momentum and the second order moments 〈xθy〉, 〈yθx〉 is given. As an example the orbital angular momentum of the general astigmatic Gaussian beam is studied.

  1. Orbital angular momentum of the laser beam and the second order intensity moments

    Institute of Scientific and Technical Information of China (English)

    2000-01-01

    From the wave equation of a generalized beam the orbital angular momentum is studied. It is shown that the orbital angular momentum exists not only in the Laguerre_Gaussian beam,but in any beam with an angular_dependent structure. By calculating the second order intensity moments of the beam the relation between the orbital angular momentum and the second order moments 〈xθy〉, 〈yθx〉 is given. As an example the orbital angular momentum of the general astigmatic Gaussian beam is studied.

  2. Charge dynamics of the antiferromagnetically ordered Mott insulator

    Science.gov (United States)

    Han, Xing-Jie; Liu, Yu; Liu, Zhi-Yuan; Li, Xin; Chen, Jing; Liao, Hai-Jun; Xie, Zhi-Yuan; Normand, B.; Xiang, Tao

    2016-10-01

    We introduce a slave-fermion formulation in which to study the charge dynamics of the half-filled Hubbard model on the square lattice. In this description, the charge degrees of freedom are represented by fermionic holons and doublons and the Mott-insulating characteristics of the ground state are the consequence of holon-doublon bound-state formation. The bosonic spin degrees of freedom are described by the antiferromagnetic Heisenberg model, yielding long-ranged (Néel) magnetic order at zero temperature. Within this framework and in the self-consistent Born approximation, we perform systematic calculations of the average double occupancy, the electronic density of states, the spectral function and the optical conductivity. Qualitatively, our method reproduces the lower and upper Hubbard bands, the spectral-weight transfer into a coherent quasiparticle band at their lower edges and the renormalisation of the Mott gap, which is associated with holon-doublon binding, due to the interactions of both quasiparticle species with the magnons. The zeros of the Green function at the chemical potential give the Luttinger volume, the poles of the self-energy reflect the underlying quasiparticle dispersion with a spin-renormalised hopping parameter and the optical gap is directly related to the Mott gap. Quantitatively, the square-lattice Hubbard model is one of the best-characterised problems in correlated condensed matter and many numerical calculations, all with different strengths and weaknesses, exist with which to benchmark our approach. From the semi-quantitative accuracy of our results for all but the weakest interaction strengths, we conclude that a self-consistent treatment of the spin-fluctuation effects on the charge degrees of freedom captures all the essential physics of the antiferromagnetic Mott-Hubbard insulator. We remark in addition that an analytical approximation with these properties serves a vital function in developing a full understanding of the

  3. Interplay between the orbital quantization and Pauli effect in a charge-density-wave organic conductor

    Science.gov (United States)

    Kartsovnik, Mark; Andres, Dieter; Grigoriev, Pavel; Biberacher, Werner; Müller, Harald

    2004-04-01

    The interlayer magnetoresistance of the low-dimensional organic metal α-(BEDT-TTF) 2KHg(SCN) 4 under pressure shows features which are likely associated with theoretically predicted field-induced charge-density-wave (FICDW) transitions. At ambient pressure, a magnetic field strongly tilted towards the conducting layers induces a series of hysteretic anomalies. We attribute these anomalies to a novel kind of FICDW originating from a superposition of the orbital quantization of the nesting vector and Pauli effect on the charge-density wave.

  4. Interplay between the orbital quantization and Pauli effect in a charge-density-wave organic conductor

    Energy Technology Data Exchange (ETDEWEB)

    Kartsovnik, Mark; Andres, Dieter; Grigoriev, Pavel; Biberacher, Werner; Mueller, Harald

    2004-04-30

    The interlayer magnetoresistance of the low-dimensional organic metal {alpha}-(BEDT-TTF){sub 2}KHg(SCN){sub 4} under pressure shows features which are likely associated with theoretically predicted field-induced charge-density-wave (FICDW) transitions. At ambient pressure, a magnetic field strongly tilted towards the conducting layers induces a series of hysteretic anomalies. We attribute these anomalies to a novel kind of FICDW originating from a superposition of the orbital quantization of the nesting vector and Pauli effect on the charge-density wave.

  5. Fourth-order gravity gradient torque of spacecraft orbiting asteroids

    CERN Document Server

    Wang, Yue; Xu, Shijie

    2014-01-01

    The dynamical behavior of spacecraft around asteroids is a key element in design of such missions. An asteroid's irregular shape, non-spherical mass distribution and its rotational sate make the dynamics of spacecraft quite complex. This paper focuses on the gravity gradient torque of spacecraft around non-spherical asteroids. The gravity field of the asteroid is approximated as a 2nd degree and order-gravity field with harmonic coefficients C20 and C22. By introducing the spacecraft's higher-order inertia integrals, a full fourth-order gravity gradient torque model of the spacecraft is established through the gravitational potential derivatives. Our full fourth-order model is more precise than previous fourth-order model due to the consideration of higher-order inertia integrals of the spacecraft. Some interesting conclusions about the gravity gradient torque model are reached. Then a numerical simulation is carried out to verify our model. In the numerical simulation, a special spacecraft consisted of 36 po...

  6. Evidence of an odd-parity hidden order in a spin-orbit coupled correlated iridate

    Science.gov (United States)

    Zhao, L.; Torchinsky, D. H.; Chu, H.; Ivanov, V.; Lifshitz, R.; Flint, R.; Qi, T.; Cao, G.; Hsieh, D.

    2016-01-01

    A rare combination of strong spin-orbit coupling and electron-electron correlations makes the iridate Mott insulator Sr2IrO4 a promising host for novel electronic phases of matter. The resemblance of its crystallographic, magnetic and electronic structures to La2CuO4, as well as the emergence on doping of a pseudogap region and a low-temperature d-wave gap, has particularly strengthened analogies to cuprate high-Tc superconductors. However, unlike the cuprate phase diagram, which features a plethora of broken symmetry phases in a pseudogap region that includes charge density wave, stripe, nematic and possibly intra-unit-cell loop-current orders, no broken symmetry phases proximate to the parent antiferromagnetic Mott insulating phase in Sr2IrO4 have been observed so far, making the comparison of iridate to cuprate phenomenology incomplete. Using optical second-harmonic generation, we report evidence of a hidden non-dipolar magnetic order in Sr2IrO4 that breaks both the spatial inversion and rotational symmetries of the underlying tetragonal lattice. Four distinct domain types corresponding to discrete 90°-rotated orientations of a pseudovector order parameter are identified using nonlinear optical microscopy, which is expected from an electronic phase that possesses the symmetries of a magneto-electric loop-current order. The onset temperature of this phase is monotonically suppressed with bulk hole doping, albeit much more weakly than the Néel temperature, revealing an extended region of the phase diagram with purely hidden order. Driving this hidden phase to its quantum critical point may be a path to realizing superconductivity in Sr2IrO4.

  7. Circular orbits and related quasi-harmonic oscillatory motion of charged particles around weakly magnetized rotating black holes

    CERN Document Server

    Tursunov, Arman; Kološ, Martin

    2016-01-01

    We study motion of charged particles in the field of a rotating black hole immersed into an external asymptotically uniform magnetic field, focusing on the epicyclic quasi-circular orbits near the equatorial plane. Separating the circular orbits into four qualitatively different classes according to the sign of the canonical angular momentum of the motion and the orientation of the Lorentz force, we analyse the circular orbits using the so called force formalism. We find the analytical solutions for the radial profiles of velocity, specific angular momentum and specific energy of the circular orbits in dependence on the black hole dimensionless spin and the magnetic field strength. The innermost stable circular orbits are determined for all four classes of the circular orbits. The stable circular orbits with outward oriented Lorentz force can extend to radii lower than the radius of the corresponding photon circular geodesic. We calculate the frequencies of the harmonic oscillatory motion of the charged parti...

  8. Bond patterns and charge-order amplitude in quarter-filled charge-transfer solids

    Science.gov (United States)

    Clay, R. T.; Ward, A. B.; Gomes, N.; Mazumdar, S.

    2017-03-01

    Most quasi-one-dimensional (quasi-1D) quarter-filled organic charge-transfer solids (CTS) with insulating ground states have two thermodynamic transitions: a high-temperature metal-insulator transition followed by a low-temperature magnetic transition. This sequence of transitions can be understood within the 1D Peierls-extended Hubbard (PEH) model. However, in some quasi-1D CTS both transitions occur simultaneously in a direct metal to spin-gapped insulator transition. In this second class of materials the organic stack bond distortion pattern does not follow the pattern of a second dimerization of a dimer lattice. These materials also display charge ordering of a large amplitude below the transition. Using quantum Monte Carlo methods we show that the same PEH model can be used to understand both classes of materials, however, within different parameter regions. We discuss the relevance of our work to experiments on several quarter-filled conductors, focusing in particular on the materials (EDO-TTF)2X and (DMEDO-TTF)2X .

  9. Higher order branching of periodic orbits from polynomial isochrones

    Directory of Open Access Journals (Sweden)

    B. Toni

    1999-09-01

    Full Text Available We discuss the higher order local bifurcations of limit cycles from polynomial isochrones (linearizable centers when the linearizing transformation is explicitly known and yields a polynomial perturbation one-form. Using a method based on the relative cohomology decomposition of polynomial one-forms complemented with a step reduction process, we give an explicit formula for the overall upper bound of branch points of limit cycles in an arbitrary $n$ degree polynomial perturbation of the linear isochrone, and provide an algorithmic procedure to compute the upper bound at successive orders. We derive a complete analysis of the nonlinear cubic Hamiltonian isochrone and show that at most nine branch points of limit cycles can bifurcate in a cubic polynomial perturbation. Moreover, perturbations with exactly two, three, four, six, and nine local families of limit cycles may be constructed.

  10. Homoclinic orbits at infinity for second-order Hamiltonian systems with fixed energy

    Directory of Open Access Journals (Sweden)

    Dong-Lun Wu

    2015-06-01

    Full Text Available We obtain the existence of homoclinic orbits at infinity for a class of second-order Hamiltonian systems with fixed energy. We use the limit for a sequence of approximate solutions which are obtained by variational methods.

  11. Local explicitly correlated second-order Møller-Plesset perturbation theory with pair natural orbitals.

    Science.gov (United States)

    Tew, David P; Helmich, Benjamin; Hättig, Christof

    2011-08-21

    We explore using a pair natural orbital analysis of approximate first-order pair functions as means to truncate the space of both virtual and complementary auxiliary orbitals in the context of explicitly correlated F12 methods using localised occupied orbitals. We demonstrate that this offers an attractive procedure and that only 10-40 virtual orbitals per significant pair are required to obtain second-order valence correlation energies to within 1-2% of the basis set limit. Moreover, for this level of virtual truncation, only 10-40 complementary auxiliary orbitals per pair are required for an accurate resolution of the identity in the computation of the three- and four-electron integrals that arise in explicitly correlated methods.

  12. Spin-orbital order in the undoped manganite LaMnO3 at finite temperature

    Science.gov (United States)

    Snamina, Mateusz; Oleś, Andrzej M.

    2016-12-01

    We investigate the evolution of spin and orbital order in undoped LaMnO3 under increasing temperature with a model including both superexchange and Jahn-Teller interactions. We used several cluster mean field calculation schemes and find coexisting A -type antiferromagnetic and C -type alternating orbital order at low temperature. The value of the Jahn-Teller coupling between strongly correlated eg orbitals is estimated from the orbital transition temperature at TOO≃780 K. By a careful analysis of onsite and on-bond correlations, we demonstrate that spin-orbital entanglement is rather weak. We have verified that the magnetic transition temperature is influenced by entangled spin-orbital operators as well as by entangled orbital operators on the bonds, but the errors introduced by decoupling such operators partly compensate each other. Altogether, these results justify why the commonly used disentangled spin-orbital model is so successful in describing the magnetic properties and the temperature dependence of the optical spectral weights for LaMnO3.

  13. Calculations of differential spacecraft charging in high and low Earth orbits using COULOMB-2 code

    Science.gov (United States)

    Novikov, Lev; Makletsov, Andrei; Sinolits, Vadim

    2016-07-01

    In the paper, we discuss the main physical quantities determining the principle features of spacecraft charging in high and low Earth orbits: characteristic values of magnetosphere plasma particle primary currents, peculiarities of the various particle current angular distributions, typical values of secondary emission currents for a number of spacecraft constructional materials. Methods for computation of electrostatic potential distribution over the spacecraft non-uniform complex shape surface which are used in COULOMB-2 program package for high (GEO) and low orbits (LEO) are described. The physical approximations necessary for calculation of the plasma particles primary currents which enable to use the analytical expressions in the case of high spacecraft surface charging similar to formulas for Langmuir currents, are discussed for GEO and for LEO. Distribution of the electrostatic potential over the spacecraft surface is determined as result of numerical solution of nonlinear algebraic equations system corresponding to the established balance of currents on each of discrete elements (2-5 thousands of elements) of the spacecraft surface. The analytical approach noted above enable to obtain the stationary distribution of the potential for rather small computation time that enables to obtain the results for a large number of the influencing factors orientations in reasonable computation time. Typical electric potential distributions over surfaces of the modern GEO and LEO spacecraft are presented. The principle features of these potential distributions determined by specific conditions of charging in GEO and in LEO are discussed.

  14. Spin order and orbital disorder in LaTiO{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Kikoin, K. E-mail: kikoin@bgumail.bgu.ac.il; Entin-Wohlman, O.; Fleurov, V. E-mail: fleurov@post.tau.ac.il; Aharony, A

    2004-05-01

    A mechanism for the removal of orbital degeneracy in LaTiO{sub 3} is proposed. Assuming an antiferromagnetic spin ordering (presumably induced by some deviations from the fully symmetric Kugel-Khomskii (KK) model Hamiltonian), we show that the two-magnon excitations play a crucial role in the formation of the orbital liquid. The strongly damped orbital excitations (orbitons) merge into a common continuum with the spin excitations. As a result, the orbital dynamics do modify the stiffness of the spin waves but do not participate as a separate branch of excitations in the low-temperature thermodynamics. Therefore, the direct experimental observation of the orbital dynamics at low temperatures is hardly possible.

  15. Gravitational Rutherford scattering and Keplerian orbits for electrically charged bodies in heterotic string theory

    Energy Technology Data Exchange (ETDEWEB)

    Villanueva, J.R. [Universidad de Valparaiso, Instituto de Fisica y Astronomia, Valparaiso (Chile); Centro de Astrofisica de Valparaiso, Valparaiso (Chile); Olivares, Marco [Universidad Diego Portales, Avenida Ejercito Libertador 441, Facultad de Ingenieria, Santiago (Chile)

    2015-11-15

    Properties of the motion of electrically charged particles in the background of the Gibbons-Maeda-Garfinkle-Horowitz-Strominger black hole is presented in this paper. Radial and angular motions are studied analytically for different values of the fundamental parameter. Therefore, gravitational Rutherford scattering and Keplerian orbits are analyzed in detail. Finally, this paper complements previous work by Fernando for null geodesics (Phys Rev D 85:024033, 2012), Olivares and Villanueva (Eur Phys J C 73:2659, 2013) and Blaga (Automat Comp Appl Math 22:41-48, 2013; Serb Astron 190:41, 2015) for time-like geodesics. (orig.)

  16. Topological charge transfer in frequency doubling of fractional orbital angular momentum state

    Science.gov (United States)

    Ni, R.; Niu, Y. F.; Du, L.; Hu, X. P.; Zhang, Y.; Zhu, S. N.

    2016-10-01

    Nonlinear frequency conversion is promising for manipulating photons with orbital angular momentum (OAM). In this letter, we investigate the second harmonic generation (SHG) of light beams carrying fractional OAM. By measuring the OAM components of the generated second harmonic (SH) waves, we find that the integer components of the fundamental beam will interact with each other during the nonlinear optical process; thus, we figure out the law for topological charge transfer in frequency doubling of the fractional OAM state. Theoretical predictions by solving the nonlinear coupled wave equations are consistent with the experimental results.

  17. Gravitational Rutherford scattering and Keplerian orbits for electrically charged bodies in heterotic string theory

    Energy Technology Data Exchange (ETDEWEB)

    Villanueva, J. R., E-mail: jose.villanuevalob@uv.cl [Instituto de Física y Astronomía, Universidad de Valparaíso, Gran Bretaña 1111, Valparaíso (Chile); Centro de Astrofísica de Valparaíso, Gran Bretaña 1111, Playa Ancha, Valparaíso (Chile); Olivares, Marco, E-mail: marco.olivaresr@mail.udp.cl [Facultad de Ingeniería, Universidad Diego Portales, Avenida Ejército Libertador 441, Casilla 298–V, Santiago (Chile)

    2015-11-27

    Properties of the motion of electrically charged particles in the background of the Gibbons–Maeda–Garfinkle–Horowitz–Strominger black hole is presented in this paper. Radial and angular motions are studied analytically for different values of the fundamental parameter. Therefore, gravitational Rutherford scattering and Keplerian orbits are analyzed in detail. Finally, this paper complements previous work by Fernando for null geodesics (Phys Rev D 85:024033, 2012), Olivares and Villanueva (Eur Phys J C 73:2659, 2013) and Blaga (Automat Comp Appl Math 22:41–48, 2013; Serb Astron 190:41, 2015) for time-like geodesics.

  18. Gravitational Rutherford scattering and Keplerian orbits for electrically charged bodies in heterotic string theory

    CERN Document Server

    Villanueva, J R

    2015-01-01

    Properties of the motion of electrically charged particles in the background of the Gibbons-Maeda-Garfinkle-Horowitz-Strominger (GMGHS) black hole is presented in this paper. Radial and angular motion are studied analytically for different values of the fundamental parameter. Therefore, gravitational Rutherford scattering and Keplerian orbits are analysed in detail. Finally, this paper complements previous work by Fernando for null geodesics (Phys. Rev. D 85: 024033, 2012), Olivares & Villanueva (Eur. Phys. J. C 73: 2659, 2013) and Blaga (Automat. Comp. Appl. Math. 22, 41 (2013); Serb. Astron. J. 190, 41 (2015)) for time-like geodesics.

  19. Spin and charge transport in the presence of spin-orbit interaction

    Indian Academy of Sciences (India)

    T P Pareek; P Bruno

    2002-02-01

    We present the study of spin and charge transport in nanostructures in the presence of spin-orbit (SO) interaction. Single band tight binding Hamiltonians for Elliot–Yafet and Rashba SO interaction are derived. Using these tight binding Hamiltonians and spin resolved Landauer–Büttiker formula, spin and charge transport is studied. Specifically numerical results are presented for a new method to perform magnetic scanning tunneling microscopy with non-magnetic tip but in the presence of Elliot–Yafet SO interaction. The spin relaxation phenomena in two-dimensional electron gas in the presence of Rashba SO interaction are studied and contrary to naive expectation, it is shown that disorder helps to reduce spin relaxation.

  20. Metal-insulator and charge ordering transitions in oxide nanostructures

    Science.gov (United States)

    Singh, Sujay Kumar

    . First principles calculations show that the destabilization of the insulating phase during the gating arises due to the formation of oxygen vacancies in VO2; the rutile phase is far more amenable to electrochemical reduction as compared to the monoclinic phase, likely due to its higher electrical conductivity. The generation of oxygen vacancies appears thermodynamically favorable if the removed oxygen atoms from VO2 oxidize the anions in the ionic liquid. Finally, electronic properties of single crystalline, individual nanowires of vanadium oxide bronzes (MxVO 2O5) are presented. The intercalation effects of metal cation and the stoichiometry (x) are explored and discussed. These nanowires exhibit thermally and electrically driven charge ordering and metal to insulator transitions. The electrolyte gating measurements show resistance modulations across the phase transition but the effect is not as dramatic as in VO2.

  1. Closed orbits and limit cycles of second-order autonomous Birkhoff systems

    Institute of Scientific and Technical Information of China (English)

    陈向炜

    2003-01-01

    In this paper,the existence of periodic orbits and the non-existence of limit cycles for the second-order autonomous Birkhoff system are studied.Further the existence of algebraic limit cycles for a generalized second-order autonomous Birkhoff system is studied.

  2. d-Density Wave Scenario Description of the New Hidden Charge Order in Cuprates

    Science.gov (United States)

    Makhfudz, Imam

    2016-06-01

    In this paper, we show that the theory of high Tc superconductivity based on a microscopic model with d-density wave (DDW) scenario in the pseudogap phase is able to reproduce some of the most important features of the recent experimentally discovered hidden charge order in several families of Cuprates. In particular, by computing and comparing energies of charge orders of different modulation directions derived from a full microscopic theory with d-density wave scenario, the axial charge order ϕX(Y) with wavevector Q = (Q0,0)((0,Q0)) is shown to be unambiguously energetically more favorable over the diagonal charge order ϕX±Y with wavevector Q = (Q0, ± Q0) at least in commensurate limit, to be expected also to hold even to more general incommensurate case, in agreement with experiment. The two types of axial charge order ϕX and ϕY are degenerate by symmetry. We find that within the superconducting background, biaxial (checkerboard) charge order is energetically more favorable than uniaxial (stripe) charge order, and therefore checkerboard axial charge order should be the one observed in experiments, assuming a single domain of charge ordered state on each CuO2 plane.

  3. Third-order energy derivative corrections to the Kohn-Sham orbital hardness tensor

    Indian Academy of Sciences (India)

    Tzonka Mineva

    2005-09-01

    The third term in the Taylor expansion of the total energy functional around the number of electrons is evaluated as the second-order derivative of orbital Kohn-Sham energies with respect to orbital occupancy. Present approach is an extension of an efficient algorithm to compute densityfunctional based orbital reactivity indices. Various energy derivatives used to approximate orbital reactivity indices are defined within the space spanned by the orbital occupation numbers and the Kohn-Sham one-electron energies. The third-order energy functional derivative has to be considered for singular hardness tensor ([]). On the contrary, this term has negligible influence on the reactivity index values for atomic or molecular systems with positively defined hardness tensors. In this context, stability of a system in equilibrium state estimated through the eigenvalues of [h] is discussed. Numerical illustration of the Kohn-Sham energy functional derivatives in orbital resolution up to the third order is shown for benchmark molecules such as H2O, H2S, and OH-.

  4. Study on Electric Charge Trapping in Cross-linking Polyethylene and Byproducts by using Molecular Orbital Calculation

    Science.gov (United States)

    Takada, Tatsuo; Hayase, Yuji; Miyake, Hiroaki; Tanaka, Yasuhiro; Yoshida, Masafumi

    This paper reports an examination of hetero-space charge trapping site in cross linked polyethylene (XLPE) using Molecular Orbital calculation. We chose a simple model for polyethylene (C24H50) with one molecular of acetophenone (one of cross linking byproducts), for the examination of XLPE sample. Molecular Orbital calculation can give the microscopic information of electron energy levels, electron density distributions and electro-static potential maps for the simple molecular mode of XLPE. It is presumed that the negative hetero-space charge (electron) and positive hetero-space charge (hole) were trapped at the permanent dipole of acetophenone, and the hole carrier could move in the polyethylene chain.

  5. Phase Diagrams and Ordering in Charged Membranes: Binary Mixtures of Charged and Neutral Lipids.

    Science.gov (United States)

    Shimokawa, Naofumi; Himeno, Hiroki; Hamada, Tsutomu; Takagi, Masahiro; Komura, Shigeyuki; Andelman, David

    2016-07-07

    We propose a model describing the phase behavior of two-component membranes consisting of binary mixtures of electrically charged and neutral lipids. We take into account the structural phase transition (main-transition) of the hydrocarbon chains, and investigate the interplay between this phase transition and the lateral phase separation. The presence of charged lipids significantly affects the phase behavior of the multicomponent membrane. Due to the conservation of lipid molecular volume, the main-transition temperature of charged lipids is lower than that of neutral ones. Furthermore, as compared with binary mixtures of neutral lipids, the membrane phase separation in binary mixtures of charged lipids is suppressed, in accord with recent experiments. We distinguish between two types of charged membranes: mixtures of charged saturated lipid/neutral unsaturated lipid and a second case of mixtures of neutral saturated lipid/charged unsaturated lipid. The corresponding phase behavior is calculated and shown to be very different. Finally, we discuss the effect of added salt on the phase separation and the temperature dependence of the lipid molecular area.

  6. Superconductivity Emerging from an Electronic Phase Separation in the Charge Ordered Phase of RbFe2As2

    Science.gov (United States)

    Civardi, E.; Moroni, M.; Babij, M.; Bukowski, Z.; Carretta, P.

    2016-11-01

    75As, 87Rb, and 85Rb nuclear quadrupole resonance (NQR) and 87Rb nuclear magnetic resonance measurements in a RbFe2As2 iron-based superconductor are presented. We observe a marked broadening of the 75As NQR spectrum below T0≃140 K which is associated with the onset of a charge order in the FeAs planes. Below T0 we observe a power-law decrease in the 75As nuclear spin-lattice relaxation rate down to T*≃20 K . Below T* the nuclei start to probe different dynamics owing to the different local electronic configurations induced by the charge order. A fraction of the nuclei probes spin dynamics associated with electrons approaching a localization while another fraction probes activated dynamics possibly associated with a pseudogap. These different trends are discussed in light of an orbital selective behavior expected for the electronic correlations.

  7. Interference of spin-, charge- and orbital degrees of freedom in low-carrier rare earth compounds, investigated by NMR

    Science.gov (United States)

    Wada, S.

    2006-05-01

    In rare earth compounds, the concentration of charge carriers is known to strongly influence the nature, and the charge carriers caused by valence fluctuations result in a complete suppression of the magnetic state, as typically observed for YbInCu4. The notable exception has been reported for the cubic (NaCl structure) TmX and YbX families with low carrier, that exhibits antiferro-magnetic (AFM) order at low temperatures. Among these families, TmTe and YbSb with degenerate low-lying multiplets have an additional transition of antiferro-quadrupolar (AFQ) orderings. To elucidate the interplay between the electronic transport and magnetic and/or orbital phenomena close to a semiconductor-to-metal transition, we have carried NMR measurements of 63Cu in YbInCu4, 125Te in TmTe, and 121Sb in YbSb down to 1.2 K and the implication of NMR findings is discussed in terms of the CEF splitting.

  8. Abstracts of the workshop on orbital ordering and fluctuations in d- and f-electron systems

    Energy Technology Data Exchange (ETDEWEB)

    Ueda, Kazuo; Hotta, Takashi (eds.) [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment

    2002-12-01

    Strongly correlated f- and d-electron systems including heavy Fermion systems and transition metal oxides are important source of exciting new phenomena in condensed matter physics. Recently it has been recognized in more profound way that the orbital degeneracy of the f- and d-electrons plays very important role underlying those exotic phenomena. The idea of the present workshop is to bring active researchers in the field together and to exchange ideas in informal atmosphere. In the workshop, twenty seven papers were presented and the following subjects were discussed: orbital ordering in transition metal oxides, role of orbital degeneracy in heavy Fermion systems and effect of geometrical frustration on orbital fluctuations. (author)

  9. The Orbiting Wide-Angle Light Collectors (OWL) Mission for Charged-Particle Astronomy

    Science.gov (United States)

    Mitchell, John; Krizmanic, J. F.; Stecker, F. W.; Streitmatter, R. E.

    2009-01-01

    The space-based OWL mission is designed to perform high-statistics measurements of ultra-high-energy cosmic rays (UHECR) using the Earth's atmosphere as a vast particle calorimeter, furthering the field of charged-particle astronomy. OWL has been developed in formal NASA instrument and mission studies and is comprised of two large telescopes separated by approx.600 km in 1000 km, near-equatorial orbits to stereoscopically image the near-UV air fluorescence emitted by UHECR-induced particle cascades. The High Resolution Fly's Eye (HiRes) Collaboration, and subsequently the Pierre Auger Observatory, recently reported confirmation of the expected Greisen-Zatsepin-Kuzmin (GZK) suppression of the UHECR flux above a few times 10(exp 19) eV. This observation is consistent with the majority of UHECR originating in astrophysical objects and reduces the need to invoke exotic physical processes. Particles observed above the GZK threshold energy must have come from sources within about 100 Mpc from the Earth. The small particle deflection angles expected at UHECR energies, with standard assumptions of extragalactic magnetic fields, are on the order of 1 degree. Thus by observing particles above the GZK threshold with sufficient exposure, there is the potential of identifying and characterizing individual UHECR sources. Auger has reported significant anisotropy in the arrival directions of UHECR at energies above about 6 10(exp 19) eV observed in the South, and a correlation to AGN in the 12th VCV catalog, suggesting that the sources of UHECR are traced by the distribution of luminous matter in the Universe. However, with similar statistics and the same event selection criteria, HiRes observations in the North are consistent with isotropy. Extended observations by Auger-South, by Telescope Array in the North, and possibly by the proposed Auger-North, will further these investigations. However, much greater exposures will be required to fully identify individual sources and

  10. Orientational order in a glass of charged platelets with a concentration gradient

    NARCIS (Netherlands)

    Hansen, E.L.; Jabbari-Farouji, S.; Mauroy, H.; Plivelic, T.S.; Bonn, D.; Fossum, J.O.

    2013-01-01

    Colloidal dispersions of anisometric particles can display dynamical arrest and ordering involving both translational and rotational degrees of freedom. We show that orientational order can develop in glassy colloidal dispersions of charged platelets when a concentration gradient is imposed through

  11. Antiferromagnetic and Orbital Ordering on a Diamond Lattice Near Quantum Criticality

    Science.gov (United States)

    Plumb, K. W.; Morey, J. R.; Rodriguez-Rivera, J. A.; Wu, Hui; Podlesnyak, A. A.; McQueen, T. M.; Broholm, C. L.

    2016-10-01

    We present neutron scattering measurements on powder samples of the spinel FeSc2S4 that reveal a previously unobserved magnetic ordering transition occurring at 11.8(2) K. Magnetic ordering occurs subsequent to a subtle cubic-to-tetragonal structural transition that distorts Fe coordinating sulfur tetrahedra and lifts the orbital degeneracy. The orbital ordering is not truly long ranged, but occurs over finite-sized domains that limit magnetic correlation lengths. The application of 1 GPa hydrostatic pressure appears to destabilize this Néel state, reducing the transition temperature to 8.6(8) K and redistributing magnetic spectral weight to higher energies. The relative magnitudes of ordered ⟨m ⟩2=3.1 (2 ) μB2 and fluctuating moments ⟨δ m ⟩=13 (1 ) μB2 show that the magnetically ordered state of FeSc2 S4 is drastically renormalized and close to criticality.

  12. Chiral phase transition in charge ordered 1T-TiSe2.

    Science.gov (United States)

    Castellan, John-Paul; Rosenkranz, Stephan; Osborn, Ray; Li, Qing'an; Gray, K E; Luo, X; Welp, U; Karapetrov, Goran; Ruff, J P C; van Wezel, Jasper

    2013-05-10

    It was recently discovered that the low-temperature, charge-ordered phase of 1T-TiSe(2) has a chiral character. This unexpected chirality in a system described by a scalar order parameter could be explained in a model where the emergence of relative phase shifts between three charge density wave components breaks the inversion symmetry of the lattice. Here, we present experimental evidence for the sequence of phase transitions predicted by that theory, going from disorder to nonchiral and finally to chiral charge order. Employing x-ray diffraction, specific heat, and electrical transport measurements, we find that a novel phase transition occurs ~7 K below the main charge ordering transition in TiSe(2), in agreement with the predicted hierarchy of charge-ordered phases.

  13. Interplay between charge order, ferroelectricity, and ferroelasticity: tungsten bronze structures as a playground for multiferroicity.

    Science.gov (United States)

    Yamauchi, Kunihiko; Picozzi, Silvia

    2010-09-03

    Charge order is proposed as a driving force behind ferroelectricity in iron fluoride K(0.6)Fe(0.6)(II)Fe(0.4)(III)F(3). By means of density functional theory, we propose several noncentrosymmetric d(5)/d(6) charge-ordering patterns, each giving rise to polarization with different direction and magnitude. Accordingly, we introduce the concept of "ferroelectric anisotropy" (peculiar to improper ferroelectrics with polarization induced by electronic degrees of freedom), denoting the small energy difference between competing charge-ordered states. Moreover, we suggest a novel type of charge-order-induced ferroelasticity: a monoclinic distortion is induced by a specific charge-ordering pattern, which, in turn, determines the direction of polarization. K(0.6)Fe(0.6)(II)Fe(0.4)(III)F(3) therefore emerges as a prototypical compound, in which the intimately coupled electronic and structural degrees of freedom result in a peculiar multiferroicity.

  14. Distinguishing Patterns of Charge Order: Stripes or Checkerboards

    Energy Technology Data Exchange (ETDEWEB)

    Robertson, J.A.

    2010-04-06

    In two dimensions, quenched disorder always rounds transitions involving the breaking of spatial symmetries so, in practice, it can often be difficult to infer what form the symmetry breaking would take in the 'ideal,' zero disorder limit. We discuss methods of data analysis which can be useful for making such inferences, and apply them to the problem of determining whether the preferred order in the cuprates is 'stripes' or 'checkerboards.' In many cases we show that the experiments clearly indicate stripe order, while in others (where the observed correlation length is short), the answer is presently uncertain.

  15. Charge-order driven multiferroic and magneto-dielectric properties of rare earth manganates

    Indian Academy of Sciences (India)

    Claudy Rayan Serrao; Jyoti Ranjan Sahu; Anirban Ghosh

    2010-04-01

    Charge-order driven magnetic ferroelectricity is shown to occur in several rare earth manganates of the general formula, Ln1–AMnO3 (Ln = rare earth, A = alkaline earth). Charge-ordered manganates exhibit dielectric constant anomalies around the charge-ordering or the antiferromagnetic transition temperature. Magnetic fields have a marked effect on the dielectric properties of these compounds, indicating the presence of coupling between the magnetic and electrical order parameters. Magneto-dielectric properties are retained in small particles of the manganates. The observation of magneto-ferroelectricity in these manganates is in accordance with theoretical predictions.

  16. Dynamical ordering of non-Birkhoff periodic orbits in a forced pendulum

    Energy Technology Data Exchange (ETDEWEB)

    Yamaguchi, Yoshihiro [Teikyo Heisei Univ., Ichihara, Chiba (Japan); Tanikawa, Kiyotaka [National Astronomical Observatory, Mitaka, Tokyo (Japan)

    2001-12-01

    Forced pendulums induce reversible non-monotone twist mappings. Non-Birkhoff periodic orbits (NBO) are found in these mappings, and hence in the pendulums. The existence of an NBO is equivalent to the non-integrability of the system. Two types of dynamical ordering for NBOs are obtained. (author)

  17. Dynamical Ordering of Non-Birkhoff Periodic Orbits in a Forced Pendulum

    Science.gov (United States)

    Yamaguchi, Y.; Tanikawa, K.

    2001-12-01

    Forced pendulums induce reversible non-monotone twist mappings. Non-Birkhoff periodic orbits (NBO) are found in these mappings, and hence in the pendulums. The existence of an NBO is equivalent to the non-integrability of the system. Two types of dynamical ordering for NBOs are obtained.

  18. Spin-orbit precession for eccentric black hole binaries at first order in the mass ratio

    CERN Document Server

    Akcay, Sarp; Dolan, Sam

    2016-01-01

    We consider spin-orbit ("geodetic") precession for a compact binary in strong-field gravity. Specifically, we compute $\\psi$, the ratio of the accumulated spin-precession and orbital angles over one radial period, for a spinning compact body orbiting a non-rotating black hole. We show that $\\psi$ can be computed for eccentric orbits in both the gravitational self-force and post-Newtonian frameworks, and that the results appear to be consistent. We present a post-Newtonian expansion for $\\psi$ at next-to-next-to-leading order, and a Lorenz-gauge gravitational self-force calculation for $\\psi$ at first order in the mass ratio. The latter provides new numerical data in the strong-field regime to inform the Effective One-Body model of the gravitational two-body problem. We conclude that $\\psi$ complements the Detweiler redshift $z$ as a key invariant quantity characterizing eccentric orbits in the gravitational two-body problem.

  19. Spin–orbit precession for eccentric black hole binaries at first order in the mass ratio

    Science.gov (United States)

    Akcay, Sarp; Dempsey, David; Dolan, Sam R.

    2017-04-01

    We consider spin–orbit (‘geodetic’) precession for a compact binary in strong-field gravity. Specifically, we compute ψ, the ratio of the accumulated spin-precession and orbital angles over one radial period, for a spinning compact body of mass m 1 and spin s 1, with {{s}1}\\ll Gm12/c , orbiting a non-rotating black hole. We show that ψ can be computed for eccentric orbits in both the gravitational self-force and post-Newtonian frameworks, and that the results appear to be consistent. We present a post-Newtonian expansion for ψ at next-to-next-to-leading order, and a Lorenz-gauge gravitational self-force calculation for ψ at first order in the mass ratio. The latter provides new numerical data in the strong-field regime to inform the effective one-body model of the gravitational two-body problem. We conclude that ψ complements the Detweiler redshift z as a key invariant quantity characterizing eccentric orbits in the gravitational two-body problem.

  20. Ferro-Orbital Ordering Transition in Iron Telluride Fe1+yTe

    Energy Technology Data Exchange (ETDEWEB)

    Fobes, David [Brookhaven National Laboratory; Zalinznyak, I. [Brookhaven National Laboratory (BNL); Xu, Zhijun [Brookhaven National Laboratory (BNL); Zhong, Ruidan [Brookhaven National Laboratory (BNL); Gu, Genda [Brookhaven National Laboratory (BNL); Tranquada, John M. [Brookhaven National Laboratory (BNL); Harriger, Leland W. [NIST Center for Neutron Research (NCRN), Gaithersburg, MD; Singh, D. K. [University of Maryland and NIST; Garlea, Vasile O [ORNL; Lumsden, Mark D [ORNL; Winn, Barry L [ORNL

    2014-01-01

    Fe1+yTe with y 0.05 exhibits a first-order phase transition on cooling to a state with a lowered structural symmetry, bicollinear antiferromagnetic order, and metallic conductivity, d /dT > 0. Here, we study samples with y = 0.09(1), where the frustration effects of the interstitial Fe decouple different orders, leading to a sequence of transitions. While the lattice distortion is closely followed by incommensurate magnetic order, the development of bicollinear order and metallic electronic coherence is uniquely associated with a separate hysteretic first-order transition, at a markedly lower temperature, to a phase with dramatically enhanced bond-order wave (BOW) order. The BOW state suggests ferro-orbital ordering, where electronic delocalization in ferromagnetic zigzag chains decreases local spin and results in metallic transport

  1. Ferro-orbital ordering transition in iron telluride Fe(1+y)Te.

    Science.gov (United States)

    Fobes, David; Zaliznyak, Igor A; Xu, Zhijun; Zhong, Ruidan; Gu, Genda; Tranquada, John M; Harriger, Leland; Singh, Deepak; Garlea, V Ovidiu; Lumsden, Mark; Winn, Barry

    2014-05-09

    Fe(1+y)Te with y≲0.05 exhibits a first-order phase transition on cooling to a state with a lowered structural symmetry, bicollinear antiferromagnetic order, and metallic conductivity, dρ/dT>0. Here, we study samples with y=0.09(1), where the frustration effects of the interstitial Fe decouple different orders, leading to a sequence of transitions. While the lattice distortion is closely followed by incommensurate magnetic order, the development of bicollinear order and metallic electronic coherence is uniquely associated with a separate hysteretic first-order transition, at a markedly lower temperature, to a phase with dramatically enhanced bond-order wave (BOW) order. The BOW state suggests ferro-orbital ordering, where electronic delocalization in ferromagnetic zigzag chains decreases local spin and results in metallic transport.

  2. Ferro-Orbital Ordering Transition in Iron Telluride Fe1+yTe

    Science.gov (United States)

    Fobes, David; Zaliznyak, Igor A.; Xu, Zhijun; Zhong, Ruidan; Gu, Genda; Tranquada, John M.; Harriger, Leland; Singh, Deepak; Garlea, V. Ovidiu; Lumsden, Mark; Winn, Barry

    2014-05-01

    Fe1+yTe with y≲0.05 exhibits a first-order phase transition on cooling to a state with a lowered structural symmetry, bicollinear antiferromagnetic order, and metallic conductivity, dρ/dT>0. Here, we study samples with y=0.09(1), where the frustration effects of the interstitial Fe decouple different orders, leading to a sequence of transitions. While the lattice distortion is closely followed by incommensurate magnetic order, the development of bicollinear order and metallic electronic coherence is uniquely associated with a separate hysteretic first-order transition, at a markedly lower temperature, to a phase with dramatically enhanced bond-order wave (BOW) order. The BOW state suggests ferro-orbital ordering, where electronic delocalization in ferromagnetic zigzag chains decreases local spin and results in metallic transport.

  3. Screening charged impurities and lifting the orbital degeneracy in graphene by populating Landau levels.

    Science.gov (United States)

    Luican-Mayer, Adina; Kharitonov, Maxim; Li, Guohong; Lu, Chih-Pin; Skachko, Ivan; Gonçalves, Alem-Mar B; Watanabe, K; Taniguchi, T; Andrei, Eva Y

    2014-01-24

    We report the observation of an isolated charged impurity in graphene and present direct evidence of the close connection between the screening properties of a 2D electron system and the influence of the impurity on its electronic environment. Using scanning tunneling microscopy and Landau level spectroscopy, we demonstrate that in the presence of a magnetic field the strength of the impurity can be tuned by controlling the occupation of Landau-level states with a gate voltage. At low occupation the impurity is screened, becoming essentially invisible. Screening diminishes as states are filled until, for fully occupied Landau levels, the unscreened impurity significantly perturbs the spectrum in its vicinity. In this regime we report the first observation of Landau-level splitting into discrete states due to lifting the orbital degeneracy.

  4. Spin-charge and spin-orbital separations in density-functional theory

    CERN Document Server

    Vieira, Daniel

    2012-01-01

    It is known that the separation of electrons into spinons and chargons, the spin-charge separation, plays a decisive role when describing strongly correlated one-dimensional (1D) Friedel oscillations. Here, we extend the investigation by considering a third electron fractionalization: the separation into spinons and orbitons. Specifically, we deal with two exact constraints of exchange-correlation (XC) density-functionals: (i) The constancy of the highest occupied Kohn-Sham eigenvalues upon fractional electron numbers, and (ii) their discontinuities at integers. By means of 1D Hubbard chains, we show that spin-orbital separation can be decisive when dealing with derivative discontinuities of XC potentials, especially at strong correlations.

  5. Effect of Lattice Distortion on Charge Order in Manganites at Doping x = 0.5

    Institute of Scientific and Technical Information of China (English)

    WANG Hai-Long; TIAN Guang-Shan; LIN Hai-Qing

    2005-01-01

    In the present paper, we continue our investigation on the antiferromagnetic origin of the charge order observed in the half-doped manganese. By introducing a Su-Schrieffer-Heeger (SSH) type of perturbation interaction to the double-exchange Hamiltonian, we calculate again its ground-state phase diagram at filling x = 0.5 by the unrestricted real-space Hartree-Fock approximation method. We find that, as the SSH electron-phonon interaction increases, the charge order parameter decreases to zero rapidly but the CE-type antiferromagnetic order becomes more stable. In other words, the charge order is much more fragile than the CE-type or the Neel-type antiferromagnetic orders under the electron-phonon perturbation. These results support the proposed theory in the recent publications that the charge order in these systems is induced by the antiferromagnetic correlations.

  6. Convergence behavior of the density-matrix renormalization group algorithm for optimized orbital orderings.

    Science.gov (United States)

    Moritz, Gerrit; Hess, Bernd Artur; Reiher, Markus

    2005-01-08

    The density-matrix renormalization group algorithm has emerged as a promising new method in ab initio quantum chemistry. However, many problems still need to be solved before this method can be applied routinely. At the start of such a calculation, the orbitals originating from a preceding quantum chemical calculation must be placed in a specific order on a one-dimensional lattice. This ordering affects the convergence of the density-matrix renormalization group iterations significantly. In this paper, we present two approaches to obtain optimized orderings of the orbitals. First, we use a genetic algorithm to optimize the ordering with respect to a low total electronic energy obtained at a predefined stage of the density-matrix renormalization group algorithm with a given number of total states kept. In addition to that, we derive orderings from the one- and two-electron integrals of our test system. This test molecule is the chromium dimer, which is known to possess a complicated electronic structure. For this molecule, we have carried out calculations for the various orbital orderings obtained. The convergence behavior of the density-matrix renormalization group iterations is discussed in detail.

  7. Higher order sliding mode control of laser pointing for orbital debris mitigation

    Science.gov (United States)

    Palosz, Arthur

    This thesis explores the use of a space-based laser to clean up small orbital debris from near Earth space. This system's challenge is to quickly and precisely aim the laser beam at very small (Kalman Filter (KF) is designed to accurately track the orbital debris and generate a command signal for the controller. A second order Super Twisting Sliding Mode Controller (2-SMC) is designed to follow the command signal generated by the KF and to overcome the parametric uncertainties and external disturbances. The performance of the system is validated with a computer simulation created in MATLAB and Simulink.

  8. Homoclinic orbits for the second-order Hamiltonian systems with obstacle item

    Institute of Scientific and Technical Information of China (English)

    2010-01-01

    This paper is concerned with the existence of homoclinic orbits for the second-order Hamiltonian system with obstacle item, ü(t)-A u(t) =▽F (t, u), where F (t, u) is T-periodic in t with ▽F (t, u) = L(t)u + ▽R(t,u). By using a generalized linking theorem for strongly indefinite functionals, we prove the existence of homoclinic orbits for both the super-quadratic case and the asymptotically linear one.

  9. An energy decomposition analysis for second-order Møller–Plesset perturbation theory based on absolutely localized molecular orbitals

    Energy Technology Data Exchange (ETDEWEB)

    Thirman, Jonathan, E-mail: thirman@berkeley.edu; Head-Gordon, Martin, E-mail: mhg@cchem.berkeley.edu [Department of Chemistry, Kenneth S. Pitzer Center for Theoretical Chemistry, University of California, Berkeley, Berkeley, California 94720 (United States)

    2015-08-28

    An energy decomposition analysis (EDA) of intermolecular interactions is proposed for second-order Møller–Plesset perturbation theory (MP2) based on absolutely localized molecular orbitals (ALMOs), as an extension to a previous ALMO-based EDA for self-consistent field methods. It decomposes the canonical MP2 binding energy by dividing the double excitations that contribute to the MP2 wave function into classes based on how the excitations involve different molecules. The MP2 contribution to the binding energy is decomposed into four components: frozen interaction, polarization, charge transfer, and dispersion. Charge transfer is defined by excitations that change the number of electrons on a molecule, dispersion by intermolecular excitations that do not transfer charge, and polarization and frozen interactions by intra-molecular excitations. The final two are separated by evaluations of the frozen, isolated wave functions in the presence of the other molecules, with adjustments for orbital response. Unlike previous EDAs for electron correlation methods, this one includes components for the electrostatics, which is vital as adjustment to the electrostatic behavior of the system is in some cases the dominant effect of the treatment of electron correlation. The proposed EDA is then applied to a variety of different systems to demonstrate that all proposed components behave correctly. This includes systems with one molecule and an external electric perturbation to test the separation between polarization and frozen interactions and various bimolecular systems in the equilibrium range and beyond to test the rest of the EDA. We find that it performs well on these tests. We then apply the EDA to a halogen bonded system to investigate the nature of the halogen bond.

  10. Comparison of dust charging between Orbital-Motion-Limited theory and Particle-In-Cell simulations

    CERN Document Server

    Delzanno, Gian Luca

    2016-01-01

    The Orbital-Motion-Limited (OML) theory has been modified to predict the dust charge and the results were contrasted with the Whipple approximation [Tang and Delzanno, Phys. Plasmas 21, 123708 (2014)]. To further establish its regime of applicability, in this paper the OML predictions (for a non-electron-emitting, spherical dust grain at rest in a collisionless, unmagnetized plasma) are compared with Particle-In-Cell simulations that retain the absorption radius effect. It is found that for large dust grain radius $r_d$ relative to the plasma Debye length $\\lambda_D$, the revised OML theory remains a very good approximation as, for the parameters considered ($r_d/\\lambda_D\\le10$, equal electron and ion temperatures), it yields the dust charge to within $20\\%$ accuracy. This is a substantial improvement over the Whipple approximation. The dust collected currents and energy fluxes, which remain the same in the revised and standard OML theories, are accurate to within $15-30\\%$.

  11. Theory of Anomalous X-Ray Scattering in Orbital-Ordered Manganites

    Science.gov (United States)

    Ishihara, Sumio; Maekawa, Sadamichi

    1998-04-01

    We study the theory of the anomalous x-ray scattering in relation to its role as a detector of the orbital orderings and excitations in perovskite manganites. The scattering matrix is given by virtual electron excitations in Mn from the 1s level to the unoccupied 4p level. We find that the orbital dependence of the Coulomb interaction between 3d and 4p electrons is essential to the anisotropy of the scattering factor near the K edge. The calculated results in MnO6 clusters explain the forbidden reflections observed in La0.5Sr1.5MnO4 and LaMnO3. The possibility of observing orbital waves with x-ray scattering is discussed as well.

  12. Hidden long-range order in a two-dimensional spin-orbit coupled Bose gas

    CERN Document Server

    Su, Shih-Wei; Gou, Shih-Chuan; Liao, Renyuan; Fialko, Oleksandr; Brand, Joachim

    2016-01-01

    A two-dimensional spin-orbit coupled Bose gas is shown to simultaneously possess quasi and true long-range orders in the total and relative phases, respectively. The total phase undergoes a conventional Berenzinskii- Kosterlitz-Thouless transition, where an quasi long-range order is expected. Additionally, the relative phase undergoes an Ising-type transition building up true long-range order, which is induced by the anisotropic spin- orbit coupling. Based on the Bogoliubov approach, expressions for the total- and relative-phase fluctuations are derived analytically for the low temperature regime. Numerical simulations of the stochastic projected Gross- Pitaevskii equation give a good agreement with the analytical predictions.

  13. Doping driven metal-insulator transitions and charge orderings in the extended Hubbard model

    CERN Document Server

    Kapcia, K J; Capone, M; Amaricci, A

    2016-01-01

    We perform a thorough study of an extended Hubbard model featuring local and nearest-neighbor Coulomb repulsion. Using dynamical mean-field theory we investigated the zero temperature phase-diagram of this model as a function of the chemical doping. The interplay between local and non-local interaction drives a variety of phase-transitions connecting two distinct charge-ordered insulators, i.e., half-filled and quarter-filled, a charge-ordered metal and a Mott insulating phase. We characterize these transitions and the relative stability of the solutions and we show that the two interactions conspire to stabilize the quarter-filled charge ordered phase.

  14. Nonlocal Coulomb Correlations in Metals Close to a Charge Order Insulator Transition

    Science.gov (United States)

    Merino, Jaime

    2007-07-01

    The charge ordering transition induced by the nearest-neighbor Coulomb repulsion V in the 1/4-filled extended Hubbard model is investigated using cellular dynamical mean-field theory. We find a transition to a strongly renormalized charge ordered Fermi liquid at VCO and a metal-to-insulator transition at VMI>VCO. Short range antiferromagnetism occurs concomitantly with the CO transition. Approaching the charge ordered insulator, V≲VMI, the Fermi surface deforms and the scattering rate of electrons develops momentum dependence on the Fermi surface.

  15. Surface Ordering of Orbitals at a Higher Temperature in LaCoO3 Thin Film

    Science.gov (United States)

    Yamasaki, Yuichi; Fujioka, Jun; Nakao, Hironori; Okamoto, Jun; Sudayama, Takaaki; Murakami, Youichi; Nakamura, Masao; Kawasaki, Masashi; Arima, Takahisa; Tokura, Yoshinori

    2016-02-01

    We report on the distinct surface state of electronic orders, including spin, orbital, and spin-state degrees of freedom of Co3+ ion, in an epitaxially strained thin film of LaCoO3 grown on (LaAlO3)0.3(SrAl0.5Ta0.5O3)0.7 (LSAT) substrate. The surface ordered state was detected by the grazing-incidence resonant soft x-ray scattering at Co L-edge, where the probing depth is less than the topmost 4 nm of surface. Comparing with the result of bulk sensitive x-ray diffraction, we revealed that the transition temperature of the orbital order (spin order) at the surface region is about 30 K (20 K) higher (lower) than that of the bulk. A novel phenomenon of the surface order and bulk disorder of the orbital degree of freedom can be attributed to its collective and lattice-coupled nature which is strongly affected by the translational/inversion symmetry breaking at the surface.

  16. PITCH ANGLE RESTRICTIONS IN LATE-TYPE SPIRAL GALAXIES BASED ON CHAOTIC AND ORDERED ORBITAL BEHAVIOR

    Energy Technology Data Exchange (ETDEWEB)

    Perez-Villegas, A.; Pichardo, B.; Moreno, E.; Peimbert, A. [Instituto de Astronomia, Universidad Nacional Autonoma de Mexico, A.P. 70-264, 04510 Mexico D.F. (Mexico); Velazquez, H. M., E-mail: barbara@astroscu.unam.mx [Observatorio Astronomico Nacional, Universidad Nacional Autonoma de Mexico, Apdo. Postal 877, 22800 Ensenada (Mexico)

    2012-01-20

    We built models for low bulge mass spiral galaxies (late type as defined by the Hubble classification) using a three-dimensional self-gravitating model for spiral arms, and analyzed the orbital dynamics as a function of pitch angle, ranging from 10 Degree-Sign to 60 Degree-Sign . Indirectly testing orbital self-consistency, we search for the main periodic orbits and studied the density response. For pitch angles up to approximately {approx}20 Degree-Sign , the response closely supports the potential readily permitting the presence of long-lasting spiral structures. The density response tends to 'avoid' larger pitch angles in the potential by keeping smaller pitch angles in the corresponding response. Spiral arms with pitch angles larger than {approx}20 Degree-Sign would not be long-lasting structures but would rather be transient. On the other hand, from an extensive orbital study in phase space, we also find that for late-type galaxies with pitch angles larger than {approx}50 Degree-Sign , chaos becomes pervasive, destroying the ordered phase space surrounding the main stable periodic orbits and even destroying them. This result is in good agreement with observations of late-type galaxies, where the maximum observed pitch angle is {approx}50 Degree-Sign .

  17. Evidence for Short-Range-Ordered Charge Stripes Far above the Charge-Ordering Transition in La1.67Sr0.33NiO4

    Science.gov (United States)

    Abeykoon, A. M. Milinda; Bozin, Emil S.; Yin, Wei-Guo; Gu, Genda; Hill, John P.; Tranquada, John M.; Billinge, Simon J. L.

    2015-03-01

    The temperature evolution of structural modulation associated with charge and spin order in La1.67Sr0.33NiO4 has been investigated using neutron powder diffraction. For the first time we report an anomalous shrinking of the c/a lattice parameter ratio that correlates with TCO at the temperature where long-range stacking order of charge stripes disappears. The sign of this change can be explained by the change in interlayer Coulomb energy between the static-stripe-ordered state and the fluctuating-stripe-ordered state or the charge-disordered state. In addition, we identify a contribution to the mean-square displacements of Ni and in-plane O atoms whose width correlates quite well with the size of the pseudogap extracted from the reported optical conductivity, with a non-Debye-like component that persists below and well above TCO. Local structural parameters in the atomic pair distribution function (PDF) well-agree with this result. We infer that dynamic charge-stripe correlations survive to T ~ 2TCO. This work was supported by the DOE Grant, DE- AC02-98CH10886.

  18. Charge disproportionation and collinear magnetic order in the frustrated triangular antiferromagnet AgNiO2

    OpenAIRE

    Wawrzynska, E.; Coldea, R.; Wheeler, E M; Sorgel, T.; Jansen, M; Ibberson, R. M.; Radaelli, P. G.; Koza, M. M.

    2007-01-01

    We report a high-resolution neutron diffraction study of the crystal and magnetic structure of the orbitally-degenerate frustrated metallic magnet AgNiO2. At high temperatures the structure is hexagonal with a single crystallographic Ni site, low-spin Ni3+ with spin-1/2 and two-fold orbital degeneracy, arranged in an antiferromagnetic triangular lattice with frustrated spin and orbital order. A structural transition occurs upon cooling below 365 K to a tripled hexagonal unit cell containing t...

  19. Orbital driven impurity spin effect on the magnetic order of quasi-3D cupric oxide

    Science.gov (United States)

    Ganga, B. G.; Santhosh, P. N.; Nanda, B. R. K.

    2017-04-01

    Density functional calculations are performed to study the magnetic order of the severely distorted square planar cupric oxide (CuO) and local spin disorder in it in the presence of the transition metal impurities M (=Cr, Mn, Fe, Co and Ni). The distortion in the crystal structure, arisen to reduce the band energy by minimizing the covalent interaction, creates two crisscrossing zigzag spin-1/2 chains. From the spin dimer analysis we find that while the spin chain along ≤ft[1 0 \\bar{1}\\right] has strong Heisenberg type antiferromagnetic coupling (J ~ 127 meV), along ≤ft[1 0 1\\right] it exhibits weak, but robust, ferromagnetic coupling (J ~ 9 meV) mediated by reminiscent p-d covalent interactions. The impurity effect on the magnetic ordering is independent of M and purely orbital driven. If the given spin-state of M is such that the {{d}{{x2}-{{y}2}}} orbital is spin-polarized, then the original long-range ordering is maintained. However, if {{d}{{x2}-{{y}2}}} orbital is unoccupied, the absence of corresponding covalent interaction breaks the weak ferromagnetic coupling and a spin-flip takes place at the impurity site leading to breakdown of the long range magnetic ordering.

  20. Soft X-ray Resonant Scattering in Manganites as a Probe of Orbital Order: Theoretical Predictions

    Science.gov (United States)

    Altarelli, Massimo

    2001-03-01

    The claim of the detection of orbital order [1] in manganites by resonant x-ray scattering at the Mn K-edge has raised considerable controversy [2] because of the indirect mechanism by which properties of the 3d electrons are probed by a process involving excitation into the 4p states. In particular, the possibility that x-ray experiments probe Jahn-Teller displacements, rather than orbital order, has been debated. An alternative proposal [3] is to use resonant scattering at the Mn L2 and L3 edges, with dipole allowed excitation into 3d states, as a more direct probe allowing to separate effects related to the order of the 3d orbitals from lattice displacements. Given the longer wavelength, only order with a period longer than about 0.97 nm is accessible. There are however systems, like La_1-x(Ca,Sr)_xMnO3 for x=0.5, x=0.33, etc., in addition to La_0.5Sr_1.5MnO4 where this condition is fulfilled. Calculations within an atomic multiplet scheme, with inclusion of crystal field effects, which point to an easier separation of orbital order from lattice displacements in the soft x-ray case, are presented and discussed. Different structures in the energy dependence of the scattering intensity are related predominantly to one of the two mechanisms. Other issues, such as the smaller scattering volume due to photoelectric absorption effects, are also addressed. 1. Y. Murakami et al., Phys. Rev. Lett. 80, 1932 (1998); ibid. 81, 582 (1998). 2. Elfimov et al., Phys. Rev. Lett. 82, 4264 (1998); M. Benfatto et al., Phys. Rev. Lett. 83, 636 (1999); M. Takahashi et al., J. Phys. Soc. Japan 68, 2530 (1999). 3. C.W.M. Castleton and M. Altarelli, Phys. Rev B 62, 1033 (2000).

  1. Simulation of charge-discharge cycling of lithium-ion batteries under low-earth-orbit conditions

    Science.gov (United States)

    Lee, Jong-Won; Anguchamy, Yogesh K.; Popov, Branko N.

    Charge-discharge behavior of SONY 18650 lithium-ion batteries for aerospace applications was simulated under low-earth-orbit (LEO) conditions, by using a first-principles based mathematical model. The model determines the capacity fade on the basis of the irreversible loss of active lithium ions due to electrolyte reduction. The capacity fade during LEO cycling was studied for 5 years of continuous operation with 20% depth of discharge as a function of the cycling parameters such as the end of charge voltage and the charging rate.

  2. On 3d bulk geometry of Virasoro coadjoint orbits: orbit invariant charges and Virasoro hair on locally AdS{sub 3} geometries

    Energy Technology Data Exchange (ETDEWEB)

    Sheikh-Jabbari, M.M. [Institute for Research in Fundamental Sciences (IPM), School of Physics, Tehran (Iran, Islamic Republic of); Yavartanoo, H. [Institute of Theoretical Physics, Chinese Academy of Sciences, State Key Laboratory of Theoretical Physics, Beijing (China)

    2016-09-15

    Expanding upon [arXiv:1404.4472, arXiv:1511.06079], we provide a further detailed analysis of Banados geometries, the most general solutions to the AdS{sub 3} Einstein gravity with Brown-Henneaux boundary conditions. We analyze in some detail the causal, horizon, and boundary structure, and the geodesic motion on these geometries, as well as the two classes of symplectic charges one can associate with these geometries: charges associated with the exact symmetries and the Virasoro charges. We elaborate on the one-to-one relation between the coadjoint orbits of two copies of the Virasoro group and Banados geometries. We discuss that the information as regards the Banados geometries falls into two categories: ''orbit invariant'' information and ''Virasoro hairs''. The former concerns geometric quantities, while the latter are specified by the non-local surface integrals. We elaborate on multi-BTZ geometries which have a number of disconnected pieces at the horizon bifurcation curve. We study multi-BTZ black hole thermodynamics and discuss that the thermodynamic quantities are orbit invariants. We also comment on the implications of our analysis for a 2d CFT dual which could possibly be dual to AdS{sub 3} Einstein gravity. (orig.)

  3. On 3d bulk geometry of Virasoro coadjoint orbits: orbit invariant charges and Virasoro hair on locally AdS_3 geometries

    Science.gov (United States)

    Sheikh-Jabbari, M. M.; Yavartanoo, H.

    2016-09-01

    Expanding upon [arXiv:1404.4472, arXiv:1511.06079], we provide a further detailed analysis of Bañados geometries, the most general solutions to the AdS_3 Einstein gravity with Brown-Henneaux boundary conditions. We analyze in some detail the causal, horizon, and boundary structure, and the geodesic motion on these geometries, as well as the two classes of symplectic charges one can associate with these geometries: charges associated with the exact symmetries and the Virasoro charges. We elaborate on the one-to-one relation between the coadjoint orbits of two copies of the Virasoro group and Bañados geometries. We discuss that the information as regards the Bañados goemetries falls into two categories: "orbit invariant" information and "Virasoro hairs". The former concerns geometric quantities, while the latter are specified by the non-local surface integrals. We elaborate on multi-BTZ geometries which have a number of disconnected pieces at the horizon bifurcation curve. We study multi-BTZ black hole thermodynamics and discuss that the thermodynamic quantities are orbit invariants. We also comment on the implications of our analysis for a 2d CFT dual which could possibly be dual to AdS_3 Einstein gravity.

  4. Optical spin-to-orbital angular momentum conversion in ultra-thin metasurfaces with arbitrary topological charges

    Energy Technology Data Exchange (ETDEWEB)

    Bouchard, Frédéric; De Leon, Israel; Schulz, Sebastian A.; Upham, Jeremy; Karimi, Ebrahim, E-mail: ekarimi@uottawa.ca [Department of Physics, University of Ottawa, 25 Templeton, Ottawa, Ontario K1N 6N5 Canada (Canada); Boyd, Robert W. [Department of Physics, University of Ottawa, 25 Templeton, Ottawa, Ontario K1N 6N5 Canada (Canada); Institute of Optics, University of Rochester, Rochester, New York 14627 (United States)

    2014-09-08

    Orbital angular momentum associated with the helical phase-front of optical beams provides an unbounded “space” for both classical and quantum communications. Among the different approaches to generate and manipulate orbital angular momentum states of light, coupling between spin and orbital angular momentum allows a faster manipulation of orbital angular momentum states because it depends on manipulating the polarisation state of light, which is simpler and generally faster than manipulating conventional orbital angular momentum generators. In this work, we design and fabricate an ultra-thin spin-to-orbital angular momentum converter, based on plasmonic nano-antennas and operating in the visible wavelength range that is capable of converting spin to an arbitrary value of orbital angular momentum ℓ. The nano-antennas are arranged in an array with a well-defined geometry in the transverse plane of the beam, possessing a specific integer or half-integer topological charge q. When a circularly polarised light beam traverses this metasurface, the output beam polarisation switches handedness and the orbital angular momentum changes in value by ℓ=±2qℏ per photon. We experimentally demonstrate ℓ values ranging from ±1 to ±25 with conversion efficiencies of 8.6% ± 0.4%. Our ultra-thin devices are integratable and thus suitable for applications in quantum communications, quantum computations, and nano-scale sensing.

  5. Constraints on the possible long-range orbital ordering in LaCoO3

    Science.gov (United States)

    Phelan, D.

    2014-01-01

    A neutron powder diffraction measurement was performed to distinguish between the proposed monoclinic (I2/a) structure of LaCoO3, which is consistent with orbital ordering, and the rhombohedral (R3¯c) structure, which is inconsistent with orbital ordering. These two structures were differentiated through a measurement of a superlattice reflection with a d-spacing of approximately 4.43 Å which is only generated by I2/a. This reflection was not observed, and instead a restrictive upper bound was placed on its structure factor. The data is inconsistent with the monoclinic structure and suggests that there may be no long-range Jahn-Teller distortion in LaCoO3.

  6. Magnetic field-induced charge-density-wave transitions: The role of the orbital and Pauli effects

    Science.gov (United States)

    Kartsovnik, M. V.; Andres, D.; Biberacher, W.; Müller, H.

    2009-03-01

    Due to a low transition temperature and, correspondingly, a small energy gap, the charge-density-wave (CDW) state of the layered organic metal α-(BEDT-TTF)2KHg(SCN)4 is very sensitive to pressure and magnetic field. The latter couples to the CDW via two competing mechanisms: Pauli paramagnetism and orbital motion of charge carriers in a magnetic field. We study the interplay between the Pauli and orbital effects under a pressure of 2.8 kbar, in the region of the field-induced CDW (FICDW) instability. We find that, in agreement with theoretical predictions, the FICDW state is enhanced when the Zeeman splitting becomes commensurate with the orbital quantization.

  7. Magnetic field-induced charge-density-wave transitions: The role of the orbital and Pauli effects

    Energy Technology Data Exchange (ETDEWEB)

    Kartsovnik, M.V. [Walther-Meissner-Institut, Bayerische Akademie der Wissenschaften, 85748 Garching (Germany)], E-mail: mark.kartsovnik@wmi.badw.de; Andres, D.; Biberacher, W. [Walther-Meissner-Institut, Bayerische Akademie der Wissenschaften, 85748 Garching (Germany); Mueller, H. [European Synchrotron Radiation Facility, F-38043 Grenoble (France)

    2009-03-01

    Due to a low transition temperature and, correspondingly, a small energy gap, the charge-density-wave (CDW) state of the layered organic metal {alpha}-(BEDT-TTF){sub 2}KHg(SCN){sub 4} is very sensitive to pressure and magnetic field. The latter couples to the CDW via two competing mechanisms: Pauli paramagnetism and orbital motion of charge carriers in a magnetic field. We study the interplay between the Pauli and orbital effects under a pressure of 2.8 kbar, in the region of the field-induced CDW (FICDW) instability. We find that, in agreement with theoretical predictions, the FICDW state is enhanced when the Zeeman splitting becomes commensurate with the orbital quantization.

  8. Orbital ordering in {sup 154}SmNiO{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Medarde, M.; Rosenkranz, S. [Paul Scherrer Inst. (PSI), Villigen (Switzerland); Rodrigeuez-Carvajal, J. [Laboratoire Leon Brillouin (LLB) - Centre d`Etudes de Saclay, 91 - Gif-sur-Yvette (France); Lacorre, P. [Lab. Fluorures, LeMans (France); Trounov, V. [PNPI, Gatchina (Russian Federation); Fernandez-Diaz, M.T. [Institut Max von Laue - Paul Langevin, 75 - Paris (France)

    1997-09-01

    We have investigated the existence of a structural distortion associated to the k = (1/2 0 1/2) orbital ordering recently proposed to explain the magnetic structure of RNiO{sub 3} perovskites (R = rare earth). Our results on a {sup 154}SmNiO{sub 3} powder sample indicate that, if existing, the associated superstructure reflections are as a maximum 10{sup 4} times smaller than the largest nuclear reflection. (author) 2 figs., 3 refs.

  9. LARGE MAGNETIC ENTROPY CHANGE NEAR CHARGE-ORDERED TRANSITION TEMPERATURE IN PEROVSKITE-TYPE MANGANITE

    Institute of Scientific and Technical Information of China (English)

    陈鹏; 都有为

    2001-01-01

    The magnetocaloric effect in polycrystalline of Pr1-xSrxMnO3 (x=0.33, 0.43, 0.50) has been investigated. A large magnetic entropy change (7.1J/kgK) was discovered in Pr0.5Sr0.5MnO3 under a low magnetic field of IT at charge-ordered state transition temperature (161K). The physical mechanism is related to a drastic magnetization change at a temperature where the field-induced magnetic, electron and structural phase transitions occur (from the antiferromagnetic charge-ordered state to the ferromagnetic charge-disordered state).

  10. Self-Deflection of Dark Screening Spatial Solitons Based on Higher-Order Space Charge Field

    Institute of Scientific and Technical Information of China (English)

    ZHANG Guang-Yong; LIU Jin-Song; LIU Shi-Xiong; WANG Cheng; ZHANG Hui-Lan

    2007-01-01

    The effects of higher-order space charge field on the self-deflection of dark screening spatial solitons in biased photorefractive crystals are numerically investigated under steady-state conditions. The expression for an induced space-charge electric field including higher-order space-charge field terms is obtained. Numerical results indicate that dark solitons possess a self-deflection process during propagation, and the solitons always bend in the direction of the c axis of the crystal The self-deflection of dark solitons can experience considerable increase especially in the regime of high bias field strengths.

  11. Non-Gaussian properties of second-order wave orbital velocity

    CERN Document Server

    Alberello, Alberto; Gramstad, Odin; Babanin, Alexander V; Toffoli, Alessandro

    2015-01-01

    A stochastic second-order wave model is applied to assess the statistical properties of wave orbital velocity in random sea states below the water surface. Directional spreading effects as well as the dependency of the water depth are investigated by means of a Monte-Carlo approach. Unlike for the surface elevation, sub-harmonics dominate the second-order contribution to orbital velocity. We show that a notable set-down occurs for the most energetic and steepest groups. This engenders a negative skewness in the temporal evolution of the orbital velocity. A substantial deviation of the upper and lower tails of the probability density function from the Gaussian distribution is noticed, velocities are faster below the wave trough and slower below the wave crest when compared with linear theory predictions. Second-order nonlinearity effects strengthen with reducing the water depth, while weaken with the broadening of the wave spectrum. The results are confirmed by laboratory data. Corresponding experiments have b...

  12. Conversion efficiency of spin power to charge power in a normal metal with spin-orbit coupling

    Science.gov (United States)

    Yan, Yonghong; Wu, Haifei; Jiang, Feng

    2016-12-01

    We theoretically investigate the conversion efficiency of spin power to charge power in a normal metal with spin-orbit coupling based on the Green's function method. The normal metal is connected with three leads. A spin current injected in one lead can induce a charge current between another two leads. We find that the conversion efficiency of spin power to charge power is roughly proportional to tSO4 when the spin-orbit coupling tSO is weak, suggesting that the efficiency is limited. Moreover, an increase of temperature may reduce the efficiency. The results may be useful in determining the overall efficiency of a thermoelectric setup based on the longitudinal spin Seebeck effect.

  13. Pitch Angle Restrictions in Late Type Spiral Galaxies Based on Chaotic and Ordered Orbital Behavior

    CERN Document Server

    Perez-Villegas, Angeles; Moreno, Edmundo; Peimbert, Antonio; Velazquez, Hector M

    2011-01-01

    We built models for low bulge mass spiral galaxies (late type as defined by the Hubble classification) using a 3-D self-gravitating model for spiral arms, and analyzed the orbital dynamics as a function of pitch angle, going from 10$\\deg$ to 60$\\deg$. Testing undirectly orbital self-consistency, we search for the main periodic orbits and studied the density response. For pitch angles up to approximately $\\sim 20\\deg$, the response supports closely the potential permitting readily the presence of long lasting spiral structures. The density response tends to "avoid" larger pitch angles in the potential, by keeping smaller pitch angles in the corresponding response. Spiral arms with pitch angles larger than $\\sim 20\\deg$, would not be long-lasting structures but rather transient. On the other hand, from an extensive orbital study in phase space, we also find that for late type galaxies with pitch angles larger than $\\sim 50\\deg$, chaos becomes pervasive destroying the ordered phase space surrounding the main sta...

  14. Development of Monte Carlo configuration interaction: Natural orbitals and second-order perturbation theory

    CERN Document Server

    Coe, J P; 10.1063/1.4767436

    2013-01-01

    Approximate natural orbitals are investigated as a way to improve a Monte Carlo configuration interaction (MCCI) calculation. We introduce a way to approximate the natural orbitals in MCCI and test these and approximate natural orbitals from MP2 and QCISD in MCCI calculations of single-point energies. The efficiency and accuracy of approximate natural orbitals in MCCI potential curve calculations for the double hydrogen dissociation of water, the dissociation of carbon monoxide and the dissociation of the nitrogen molecule are then considered in comparison with standard MCCI when using full configuration interaction as a benchmark. We also use the method to produce a potential curve for water in an aug-cc-pVTZ basis. A new way to quantify the accuracy of a potential curve is put forward that takes into account all of the points and that the curve can be shifted by a constant. We adapt a second-order perturbation scheme to work with MCCI (MCCIPT2) and improve the efficiency of the removal of duplicate states i...

  15. Application of Computational Intelligence in Order to Develop Hybrid Orbit Propagation Methods

    Directory of Open Access Journals (Sweden)

    Iván Pérez

    2013-01-01

    Full Text Available We present a new approach in astrodynamics and celestial mechanics fields, called hybrid perturbation theory. A hybrid perturbation theory combines an integrating technique, general perturbation theory or special perturbation theory or semianalytical method, with a forecasting technique, statistical time series model or computational intelligence method. This combination permits an increase in the accuracy of the integrating technique, through the modeling of higher-order terms and other external forces not considered in the integrating technique. In this paper, neural networks have been used as time series forecasters in order to help two economic general perturbation theories describe the motion of an orbiter only perturbed by the Earth’s oblateness.

  16. Spin state and orbital ordering in CuCr2O4 investigated by NMR

    Science.gov (United States)

    Jo, Euna; Kang, Byeongki; Kim, Changsoo; Kwon, Sangil; Lee, Soonchil

    2013-09-01

    63,65Cu and 53Cr nuclear magnetic resonance spectra for CuCr2O4 were measured at various magnetic fields and temperatures. The microscopic evidence of orbital ordering in CuCr2O4 was obtained from a dipolar hyperfine field, NQR, and magnetic anisotropy analysis of the linewidth broadening of the Cu and Cr NMR spectra measured in the external magnetic field. The energy gap in the dispersion relation of the spin wave excitation was measured from the temperature dependence of the resonance frequency of Cu and Cr ions in CuCr2O4. The energy gap of the Cu ions is about 10 K (± 5 K), and that of the Cr ions is about 40 K (± 5 K). These values imply that the spin-orbit coupling of Cr ions is stronger than that of Cu ions related to the orbital ordering in CuCr2O4. The magnetic field dependence of the Cr NMR frequency shows that the angle between the Cr3+ magnetic moment and the Cu2+ magnetic moment is about 98∘ (± 2∘).

  17. Quantum-orbit analysis of high-order harmonic generation by resonant plasmon field enhancement

    CERN Document Server

    Shaaran, T; Lewenstein, M

    2012-01-01

    We perform a detailed analysis of high-order harmonic generation (HHG) in atoms within the strong field approximation (SFA) by considering spatially inhomogeneous monochromatic laser fields. We investigate how the individual pairs of quantum orbits contribute to the harmonic spectra. We show that in the case of inhomogeneous fields, the electron tunnels with two different canonical momenta. One of them leads to a higher cutoff and the other one develops a lower cutoff. Furthermore, we demonstrate that the quantum orbits have a very different behavior in comparison to the homogeneous field. We also conclude that in the case of the inhomogeneous fields, both odd and even harmonics are present in the HHG spectra. Within our model, we show that the HHG cutoff extends far beyond the semiclassical cutoff as a function of inhomogeneity strength. Our findings are in good agreement both with quantum mechanical and classical models.

  18. Efficient generation and control of different order orbital angular momentum states for communication links

    CERN Document Server

    Slussarenko, Sergei; Piccirillo, Bruno; Marrucci, Lorenzo; Santamato, Enrico

    2010-01-01

    We present a novel optical device to encode and decode two bits of information into different Orbital Angular Momentum (OAM) states of a paraxial optical beam. Our device generates the four angular momentum states of order $\\pm 2$ and $\\pm4$ by Spin-To-Orbital angular momentum Conversion (STOC) in a triangular optical loop arrangement. The switching among the four OAM states is obtained by changing the polarization state of the circulating beam by two quarter wave plates and the two-bit information is transferred to the beam OAM exploiting a single $q$-plate. The polarization of the exit beam is left free for additional one bit of information. The transmission bandwidth of the device may be as large as several megahertz if electro-optical switches are used to change the beam polarization. This may be particularly useful in communication system based on light OAM.

  19. The screened pseudo-charge repulsive potential in perturbed orbitals for band calculations by DFT+U.

    Science.gov (United States)

    Huang, Bolong

    2017-03-06

    The conventional linear response overestimates the U in DFT+U calculations for solids with fully occupied orbitals. Here, we demonstrate that the challenge arises from the incomplete cancellation of the electron-electron Coulomb repulsion energy under external perturbation. We applied the second charge response, denoted as the "pseudo-charge" model, to offset such residue effects. Counteracting between these two charge response-induced Coulomb potentials, the U parameters are self-consistently obtained by fulfilling the conditions for minimizing the non-Koopmans energy. Moreover, the pseudo-charge-induced repulsive potential shows a screening behavior related to the orbital occupation and is potentially in compliance with the screened exact exchange-correlation of electrons. The resultant U parameters are self-consistent solutions for improved band structure calculations by the DFT+U method. This work extends the validity of the linear response method to both partially and fully occupied orbitals and gives a reference for estimating the Hubbard U parameter prior to other advanced methods. The U parameters were determined in a transferability test using both PBE and hybrid density functional methods, and the results showed that this method is independent of the functional. The electronic structures determined from the hybrid-DFT+U(hybrid) approach are provided. Comparisons are also made with the recently developed self-consistent hybrid-DFT+Uw method.

  20. Interplay of charge stripe order with structural distortions: a high pressure x-ray study

    Energy Technology Data Exchange (ETDEWEB)

    Zimmermann, M. von [Hamburger Synchrotronstrahlungslabor HASYLAB at Deutsches Elektronen-Synchrotron, Hamburg (Germany); Huecker, M.; Tranquada, J.M.; Gu, G.D [Brookhaven National Laboratory, Upton, New York (United States); Debessai, M.; Schilling, J.S. [Dept. of Physics, Washington University, St. Louis, Missouri (United States)

    2009-07-01

    The stability of charge stripe order in La{sub 2-x}Ba{sub x}CuO{sub 4} (LBCO) is still poorly understood. At x=1/8 LBCO exhibits a pronounced suppression of superconductivity and a static ordering of of spins and charge into a stripe pattern. At the same doping a structural transition from the usual orthorhombic phase (LTO) into the low temperature tetragonal phase (LTT) is observed. By the application of pressure the stability of the LTT and the LTO phase can be tuned and thus the influence of these structural distortion on the stripe order be studied. Using high energy X-ray diffraction the presence of charge stripes in a lattice without long range distortions could be found, indicating that electronic effects also contribute to the stablity if stripe order.

  1. On 3d Bulk Geometry of Virasoro Coadjoint Orbits: Orbit invariant charges and Virasoro hair on locally AdS3 geometries

    CERN Document Server

    Sheikh-Jabbari, M M

    2016-01-01

    Expanding upon [arXiv:1404.4472, 1511.06079], we provide further detailed analysis of Banados geometries, the most general solutions to the AdS3 Einstein gravity with Brown-Henneaux boundary conditions. We analyze in some detail the causal, horizon and boundary structure, and geodesic motion on these geometries, as well as the two class of symplectic charges one can associate with these geometries: charges associated with the exact symmetries and the Virasoro charges. We elaborate further the one-to-one relation between representations of two copies of Virasoro group (Virasoro coadjoint orbits) and Banados geometries. We discuss that the information about the Banados goemetries fall into two categories: "orbit invariant" information and "Virasoro hairs". The former are geometric quantities while the latter are specified by the non-local surface integrals. We elaborate on multi-BTZ geometries which have some number of disconnected pieces at the horizon bifurcation curve. We study multi-BTZ black hole thermodyn...

  2. 2D Coherent Charge Transport in Highly Ordered Conducting Polymers Doped by Solid State Diffusion

    OpenAIRE

    Kang, Keehoon; Watanabe, Shun; Broch, Katharina; Sepe, Alessandro; Brown, Adam; Nasrallah, Iyad; Nikolka, Mark; Fei, Zhuping; Heeney, Martin; Matsumoto, Daisuke; Marumoto, Kazuhiro; Tanaka, Hisaaki; Kuroda, Shin-ichi; Sirringhaus, Henning

    2016-01-01

    This is the author accepted manuscript. It is currently under an indefinite embargo pending publication by the Nature Publishing Group. Doping is one of the most important methods to control charge carrier concentration in semiconductors. Ideally, the introduction of dopants should not perturb the ordered microstructure of the semiconducting host. In some systems, such as modulation-doped inorganic semiconductors or molecular charge transfer crystals, this can be achieved by spatially sepa...

  3. (2 kF , 2 kF) density-wave orders of interacting p-orbital fermions in square optical lattice

    Science.gov (United States)

    Zhang, Zixu; Liu, W. Vincent

    2011-03-01

    We study instabilities of spinless fermionic atoms in the p- orbital bands in two dimensional optical lattices at non- integer filling against interactions. Stripe charge-density- wave or orbital-density-wave orders are found for attractive and repulsive interactions, respectively. A surprising result is that the superfluid phase, usually expected of attractively interacting fermions, is less energetically favored. Nesting quasi-one-dimensional Fermi surfaces in such systems are independent of filling, which ensures that the stripe density- wave orders occur in a large parameter regime. This work is supported by ARO (W911NF-07-1-0293) and ARO-DARPA-OLE (W911NF-07-1-0464). We also thank the KITP at UCSB for its hospitality where this research is supported in part by NSF Grant No. PHY05-51164.

  4. Relativistic orbits around spinning supermassive black holes. Secular evolution to 4.5 post-Newtonian order

    CERN Document Server

    Will, Clifford M

    2016-01-01

    We derive the secular evolution of the orbital elements of a stellar-mass object orbiting a spinning massive black hole. We use the post-Newtonian approximation in harmonic coordinates, with test-body equations of motion for the conservative dynamics that are valid through 3PN order, including spin-orbit, quadrupole and (spin)$^2$ effects, and with radiation-reaction contributions linear in the mass of the body that are valid through 4.5PN order, including the 4PN damping effects of spin-orbit coupling. The evolution equations for the osculating orbit elements are iterated to high PN orders using a two-timescale approach and averaging over orbital timescales. We derive a criterion for terminating the orbit when its Carter constant drops below a critical value, whereupon the body plunges across the event horizon at the next closest approach. The results are valid for arbitrary eccentricities and arbitrary inclinations. We then analyze numerically the orbits of objects injected into high-eccentricity orbits via...

  5. Charge-transfer (CT) orbitals for the one-electron description of CT excitations in a wide range of donor-acceptor separations

    Science.gov (United States)

    Gritsenko, O. V.

    2017-01-01

    A transformation of the virtual Kohn-Sham orbitals is proposed to a set of charge-transfer orbitals (CTOs) adapted to description of CT excitations. The CTO scheme offers a simple estimate of the CT excitation energy with an orbital energy difference. This estimate reproduces well the reference values of the configuration interaction (CI) method in a wide range of donor-acceptor separations in the paradigmatic He -Be complex. CTO-based orbital energy and shape indices are proposed to assess the suitability of the CT description with virtual orbitals of a given basis set. Both indices yield correct trends for the Kohn-Sham and Hartree-Fock orbitals.

  6. Dynamical evolution of space debris on high-elliptical orbits near high-order resonance zones

    Science.gov (United States)

    Kuznetsov, Eduard; Zakharova, Polina

    Orbital evolution of objects on Molniya-type orbits is considered near high-order resonance zones. Initial conditions correspond to high-elliptical orbits with the critical inclination 63.4 degrees. High-order resonances are analyzed. Resonance orders are more than 5 and less than 50. Frequencies of perturbations caused by the effect of sectorial and tesseral harmonics of the Earth's gravitational potential are linear combinations of the mean motion of a satellite, angular velocities of motion of the pericenter and node of its orbit, and the angular velocity of the Earth. Frequencies of perturbations were calculated by taking into account secular perturbations from the Earth oblateness, the Moon, the Sun, and a solar radiation pressure. Resonance splitting effect leads to three sub-resonances. The study of dynamical evolution on long time intervals was performed on the basis of the results of numerical simulation. We used "A Numerical Model of the Motion of Artificial Earth's Satellites", developed by the Research Institute of Applied Mathematics and Mechanics of the Tomsk State University. The model of disturbing forces taken into account the main perturbing factors: the gravitational field of the Earth, the attraction of the Moon and the Sun, the tides in the Earth’s body, the solar radiation pressure, taking into account the shadow of the Earth, the Poynting-Robertson effect, and the atmospheric drag. Area-to-mass ratio varied from small values corresponding to satellites to big ones corresponding to space debris. The locations and sizes of resonance zones were refined from numerical simulation. The Poynting-Robertson effect results in a secular decrease in the semi-major axis of a spherically symmetrical satellite. In resonance regions the effect weakens slightly. Reliable estimates of secular perturbations of the semi-major axis were obtained from the numerical simulation. Under the Poynting-Robertson effect objects pass through the regions of high-order

  7. Natural Bond Orbital (NBO) Population Analysis, First Order Hyperpolarizabilities and Thermodynamic Properties of Cyclohexanone.

    Science.gov (United States)

    Gangadharan, Rubarani P; Krishnan, S Sampath

    2015-06-01

    The molecular structure of cyclohexanone was calculated by the B3LYP density functional model with 6-31G(d, p) and 6-311++G(d,p) basis set by Gaussian program. The results from natural bond orbital (NBO) analysis have been analyzed in terms of the hybridization of atoms and the electronic structure of the title molecule. The electron density based local reactivity descriptors such as Fukui functions were calculated. The dipole moment (μ) and polarizability (a), anisotropy polarizability (Δα) and first order hyperpolarizability (β(tot)) of the molecule have been reported. Thermodynamic properties of the title compound were calculated at different temperatures.

  8. Natural Bond Orbital (NBO) Population Analysis,First Order Hyperpolarizabilities and Thermodynamic Properties of Cyclohexanone

    Institute of Scientific and Technical Information of China (English)

    Rubarani P Gangadharan; S Sampat H Krishnan

    2015-01-01

    The molecular structure of cyclohexanone was calculated by the B3LYP density functional model with 6‐31G(d ,p) and 6‐311+ +G(d ,p) basis set by Gaussian program .The results from natural bond orbital (NBO) analysis have been analyzed in terms of the hybridization of atoms and the electronic structure of the ti‐tle molecule .The electron density based local reactivity descriptors such as Fukui functions were calculated . The dipole moment (μ) and polarizability (α) ,anisotropy polarizability (Δα) and first order hyperpolarizability (βtot ) of the molecule have been reported .Thermodynamic properties of the title compound were calculated at different temperatures .

  9. First order post-Newtonian gravitational waveforms of binaries on eccentric orbits with Hansen coefficients

    Science.gov (United States)

    Mikóczi, Balázs; Forgács, Péter; Vasúth, Mátyás

    2015-08-01

    The inspiral and merger of supermassive black hole binary systems with high orbital eccentricity are among the promising sources of the advanced gravitational wave observatories. In this paper we compute gravitational waveforms in the frequency domain to the first post-Newtonian order, emitted by compact binary systems with arbitrary eccentricity. Our results are fully analytic, ready-to-use expressions of the waveforms in terms of a suitable generalization of Hansen coefficients known from celestial mechanics. Secular terms induced by the eccentricity are eliminated by introducing a suitable phase shift. The obtained waveforms have a rather simple structure, greatly facilitating their use in applications.

  10. Non-local Coulomb correlations in metals close to a charge order insulator transition

    Science.gov (United States)

    Merino, Jaime

    2008-03-01

    Recent extensions of dynamical mean-field theory (DMFT) to clusters either in its real space (CDMFT) or momentum space versions (DCA) have become important tools for the description of electronic properties of low dimensional strongly correlated systems. In contrast to single site DMFT, short range correlation effects on electronic properties of systems close to the Mott transition can be analyzed. We have investigated the charge ordering transition induced by the nearest-neighbor Coulomb repulsion V in the 1/4-filled extended Hubbard model using CDMFT. We find a transition to a strongly renormalized charge ordered Fermi liquid at VCO and a metal-to- insulator transition at VMI>VCO. Short range antiferromagnetism occurs concomitantly with the CO transition. Approaching the charge ordered insulator, V

  11. High-resolution x-ray scattering studies of charge ordering in highly correlated electron systems

    CERN Document Server

    Ghazi, M E

    2002-01-01

    addition, another very weak satellites with wavevector (1/2, 1, 1/2) were observed possibly due to spin ordering. two-dimensional in nature both by measurements of their correlation lengths and by measurement of the critical exponents of the charge stripe melting transition with an anomaly at x = 0.25. The results show by decreasing the hole concentration from the x = 0.33 to 0.2, the well-correlated charge stripes change to a glassy state at x = 0.25. The electronic transition into the charge stripe phase is second-order without any corresponding structural transition. Above the second-order transition critical scattering was observed due to fluctuations into the charge stripe phase. In a single-crystal of Nd sub 1 sub / sub 2 Sr sub 1 sub / sub 2 MnO sub 3 a series of phase transitions were observed using high-resolution synchrotron X-ray scattering. Above the charge ordering transition temperature, T sub C sub O , by measuring the peak profiles of Bragg reflections as a function of temperature, it was foun...

  12. Zero-field NMR and NQR studies of magnetically ordered state in charge-ordered EuPtP

    Science.gov (United States)

    Koyama, T.; Maruyama, T.; Ueda, K.; Mito, T.; Mitsuda, A.; Umeda, M.; Sugishima, M.; Wada, H.

    2015-03-01

    EuPtP undergoes two valence transitions and has two kinds of valence states of Eu ions at low temperatures. In the charge-ordered state, this compound shows an antiferromagnetic order ascribed to magnetic divalent Eu ions. We investigated the antiferromagnetically ordered state of EuPtP by nuclear magnetic resonance (NMR) measurement and nuclear quadrupole resonance (NQR) measurement in a zero external magnetic field. The observed 153Eu NMR signals of a magnetic divalent state and Eu,153151 NQR signals of a nonmagnetic trivalent state clearly demonstrate that the spins order in the hexagonal basal plane and the internal magnetic field is not canceled out, even at the Eu3 + layers which are in the middle of magnetic Eu2 + layers. In addition, the observation of 31P and 195Pt NMR spectra allowed us to discuss a possible magnetic structure. We also evaluated the nuclear quadrupole frequencies for both Eu2 + and Eu3 + ion states.

  13. Spectroscopic studies and molecular orbital calculations of charge transfer complexation between 3,5-dimethylpyrazole with DDQ in acetonitrile.

    Science.gov (United States)

    Habeeb, Moustafa M; Al-Attas, Amirah S; Al-Raimi, Doaa S

    2015-05-05

    Charge transfer (CT) interaction between 3,5-dimethylpyrazole (DMP) with the π-acceptor 2,3-dichloro-5,6-dicyano-p-benzoquinon (DDQ) has been investigated spectrophotometrically in acetonitrile (AN). Simultaneous reddish brown color has been observed upon mixing donor with acceptor solutions attributing to CT complex formation. The electronic spectra of the formed complex exhibited multi-charge transfer bands at 429, 447, 506, 542 and 589nm, respectively. Job(')s method of continuous variations and spectrophotometric titration methods confirmed the formation of the studied complex in 1:2 ratio between DMP and DDQ. Benesi-Hildebrand equation has been applied to calculate the stability constant of the formed complex where it recorded high value supporting formation of stable complex. Molecular orbital calculations using MM2 method and GAMESS (General Atomic and Molecular Electronic Structure System) interface computations as a package of ChemBio3D Ultra12 software were carried out for more analysis of the formed complex in the gas phase. The computational analysis included energy minimisation, stabilisation energy, molecular geometry, Mullikan charges, molecular electrostatic potential (MEP) surfaces of reactants and complex as well as characterization of the higher occupied molecular orbitals (HOMO) and lower unoccupied molecular orbitals (LUMO) surfaces of the complex. A good consistency between experimental and theoretical results has been recorded.

  14. Phase fluctuations and the absence of topological defects in photo-excited charge ordered nickelate

    Energy Technology Data Exchange (ETDEWEB)

    Lee, W.S.; Chuang, Y.D.; Moore, R.G.; Zhu, Y.; Patthey, L.; Trigo, M.; Lu, D.H.; Kirchmann, P.S.; Krupin, O.; Yi, M.; Langner, M.; Huse, N.; Robinson, J.S.; Chen, Y.; Zhou, S.Y.; Coslovich, G.; Huber, B.; Reis, D.A.; Kaindl, R.A.; Schoenlein, R.W.; Doering, D.; Denes, P.; Schlotter, W.F.; Turner, J.J.; Johnson, S.L.; F& #246; rst, M.; Sasagawa, T.; Kung, Y.F.; Sorini, A.P.; Kemper, A.F.; Moritz, B.; Devereaux, T.P.; Lee, D.-H.; Shen, Z.X.; Hussain, Z.

    2012-01-01

    The dynamics of an order parameter's amplitude and phase determines the collective behaviour of novel states emerging in complex materials. Time- and momentum-resolved pump-probe spectroscopy, by virtue of measuring material properties at atomic and electronic time scales out of equilibrium, can decouple entangled degrees of freedom by visualizing their corresponding dynamics in the time domain. Here we combine time-resolved femotosecond optical and resonant X-ray diffraction measurements on charge ordered La1.75Sr0.25NiO4 to reveal unforeseen photoinduced phase fluctuations of the charge order parameter. Such fluctuations preserve long-range order without creating topological defects, distinct from thermal phase fluctuations near the critical temperature in equilibrium. Importantly, relaxation of the phase fluctuations is found to be an order of magnitude slower than that of the order parameter's amplitude fluctuations, and thus limits charge order recovery. This new aspect of phase fluctuations provides a more holistic view of the phase's importance in ordering phenomena of quantum matter.

  15. Phase Fluctuations and the Absence of Topological Defects in Photo-excited Charge Ordered Nickelate

    Energy Technology Data Exchange (ETDEWEB)

    Lee, W.S.; Chuang, Y.D.; Moore, R.G.; Zhu, Y.; Patthey, L.; Trigo, M.; Lu, D.H.; Kirchmann, P.S.; Krupin, O.; Yi, M.; Langner, M.; Huse, N.; Robinson, J.S.; Chen, Y.; Zhou, S.Y.; Coslovich, G.; Huber, B.; Reis, D.A.; Kaindl, R.A.; Schoenlein, R.W.; Doering, D.

    2012-05-15

    The dynamics of an order parameter's amplitude and phase determines the collective behaviour of novel states emerging in complex materials. Time- and momentum-resolved pump-probe spectroscopy, by virtue of measuring material properties at atomic and electronic time scales out of equilibrium, can decouple entangled degrees of freedom by visualizing their corresponding dynamics in the time domain. Here we combine time-resolved femotosecond optical and resonant X-ray diffraction measurements on charge ordered La{sub 1.75}Sr{sub 0.25}NiO{sub 4} to reveal unforeseen photoinduced phase fluctuations of the charge order parameter. Such fluctuations preserve long-range order without creating topological defects, distinct from thermal phase fluctuations near the critical temperature in equilibrium. Importantly, relaxation of the phase fluctuations is found to be an order of magnitude slower than that of the order parameter's amplitude fluctuations, and thus limits charge order recovery. This new aspect of phase fluctuations provides a more holistic view of the phase's importance in ordering phenomena of quantum matter.

  16. Unconventional charge order in a co-doped high-Tc superconductor

    Science.gov (United States)

    Pelc, D.; Vučković, M.; Grafe, H.-J.; Baek, S.-H.; Požek, M.

    2016-09-01

    Charge-stripe order has recently been established as an important aspect of cuprate high-Tc superconductors. However, owing to the complex interplay between competing phases and the influence of disorder, it is unclear how it emerges from the parent high-temperature state. Here we report on the discovery of an unconventional ordered phase between charge-stripe order and (pseudogapped) metal in the cuprate La1.8-xEu0.2SrxCuO4. We use three complementary experiments--nuclear quadrupole resonance, nonlinear conductivity and specific heat--to demonstrate that the order appears through a sharp phase transition and exists in a dome-shaped region of the phase diagram. Our results imply that the new phase is a state, which preserves translational symmetry: a charge nematic. We thus resolve the process of charge-stripe development in cuprates, show that this nematic phase is distinct from high-temperature pseudogap and establish a link with other strongly correlated electronic materials with prominent nematic order.

  17. Unconventional charge order in a co-doped high-Tc superconductor.

    Science.gov (United States)

    Pelc, D; Vučković, M; Grafe, H-J; Baek, S-H; Požek, M

    2016-01-01

    Charge-stripe order has recently been established as an important aspect of cuprate high-Tc superconductors. However, owing to the complex interplay between competing phases and the influence of disorder, it is unclear how it emerges from the parent high-temperature state. Here we report on the discovery of an unconventional ordered phase between charge-stripe order and (pseudogapped) metal in the cuprate La1.8-xEu0.2SrxCuO4. We use three complementary experiments-nuclear quadrupole resonance, nonlinear conductivity and specific heat-to demonstrate that the order appears through a sharp phase transition and exists in a dome-shaped region of the phase diagram. Our results imply that the new phase is a state, which preserves translational symmetry: a charge nematic. We thus resolve the process of charge-stripe development in cuprates, show that this nematic phase is distinct from high-temperature pseudogap and establish a link with other strongly correlated electronic materials with prominent nematic order.

  18. Pressure-dependent optical investigations of Fabre salts in the charge-ordered state

    Science.gov (United States)

    Voloshenko, Ievgen; Herter, Melina; Beyer, Rebeca; Pustogow, Andrej; Dressel, Martin

    2017-03-01

    In a comprehensive infrared study, the molecular vibrational features of (TMTTF)2SbF6, (TMTTF)2AsF6 and (TMTTF)2PF6 single crystals have been measured down to temperatures as low as 7 K by applying hydrostatic pressure up to 11 kbar. We follow the charge disproportionation below the critical temperatures T CO as pressure increases, and determine the critical pressure values p CO at which the charge-ordered phase is suppressed. The coexistence of the spin-Peierls phase with charge order is explored at low temperatures, and the competition of these two phases is observed. Based on our measurements we construct a generic phase diagram of the Fabre salts with centrosymmetric anions. The pressure-dependent anion and methyl-group dynamics in these quasi-one-dimensional charge transfer compounds yields information about the interplay of the organic molecules in the stacks and the anions, and how this interaction varies upon the transition to the charge-ordered state.

  19. Partner orbits and action differences on compact factors of the hyperbolic plane. II: Higher-order encounters

    Science.gov (United States)

    Huynh, Minh Hien

    2016-01-01

    Physicists have argued that periodic orbit bunching leads to universal spectral fluctuations for chaotic quantum systems. To establish a more detailed mathematical understanding of this fact, it is first necessary to look more closely at the classical side of the problem and determine orbit pairs consisting of orbits which have similar actions. We specialize to the geodesic flow on compact factors of the hyperbolic plane as a classical chaotic system. The companion paper (Huynh and Kunze, 2015) proved the existence of a unique periodic partner orbit for a given periodic orbit with a small-angle self-crossing in configuration space that is a 2-encounter and derived an estimate for the action difference of the orbit pair. In this paper, we provide an inductive argument to deal with higher-order encounters: we prove that a given periodic orbit including an L-parallel encounter has (L - 1) ! - 1 partner orbits; we construct partner orbits and give estimates for the action differences between orbit pairs.

  20. Local Intermolecular Order Controls Photoinduced Charge Separation at Donor/Acceptor Interfaces in Organic Semiconductors

    Energy Technology Data Exchange (ETDEWEB)

    Feier, Hilary M.; Reid, Obadiah G.; Pace, Natalie A.; Park, Jaehong; Bergkamp, Jesse J.; Sellinger, Alan; Gust, Devens; Rumbles, Garry

    2016-03-23

    How free charge is generated at organic donor-acceptor interfaces is an important question, as the binding energy of the lowest energy (localized) charge transfer states should be too high for the electron and hole to escape each other. Recently, it has been proposed that delocalization of the electronic states participating in charge transfer is crucial, and aggregated or otherwise locally ordered structures of the donor or the acceptor are the precondition for this electronic characteristic. The effect of intermolecular aggregation of both the polymer donor and fullerene acceptor on charge separation is studied. In the first case, the dilute electron acceptor triethylsilylhydroxy-1,4,8,11,15,18,22,25-octabutoxyphthalocyaninatosilicon(IV) (SiPc) is used to eliminate the influence of acceptor aggregation, and control polymer order through side-chain regioregularity, comparing charge generation in 96% regioregular (RR-) poly(3-hexylthiophene) (P3HT) with its regiorandom (RRa-) counterpart. In the second case, ordered phases in the polymer are eliminated by using RRa-P3HT, and phenyl-C61-butyric acid methyl ester (PC61BM) is used as the acceptor, varying its concentration to control aggregation. Time-resolved microwave conductivity, time-resolved photoluminescence, and transient absorption spectroscopy measurements show that while ultrafast charge transfer occurs in all samples, long-lived charge carriers are only produced in films with intermolecular aggregates of either RR-P3HT or PC61BM, and that polymer aggregates are just as effective in this regard as those of fullerenes.

  1. Effect of screening by external charges on the atomic orbitals and photoinduced processes within the Hartree-Fock-Slater atom

    Energy Technology Data Exchange (ETDEWEB)

    Thiele, Robert; Son, Sang-Kil [Center for Free-Electron Laser Science, DESY, 22607 Hamburg (Germany); Ziaja, Beata [Center for Free-Electron Laser Science, DESY, 22607 Hamburg (Germany); Institute of Nuclear Physics, Polish Academy of Sciences, Radzikowskiego 152, 31-342 Krakow (Poland); Santra, Robin [Center for Free-Electron Laser Science, DESY, 22607 Hamburg (Germany); Department of Physics, University of Hamburg, 20355 Hamburg (Germany)

    2013-07-01

    X-ray free-electron lasers (XFELs) are a promising tool for the structural determination of macro- and biomolecules, using coherent diffractive imaging. During imaging, the intense XFEL pulses also efficiently ionize the molecules, so it is important to estimate how the charged environment within the molecule modifies atomic properties, in comparison to the case of an isolated atom. Here, we apply the XATOM toolkit to obtain predictions on the modified ionization thresholds and rates of some photoinduced processes in carbon. The Hartree-Fock-Slater model is extended to include the electron screening and ion correlation effects, induced by external charges. With this extended model, we obtain predictions on modifications of orbital energies, photoabsorption cross sections, Auger decay rates, fluorescence emission rates, and atomic scattering factors as a function of the density and temperature of the surrounding charges. Our results have implications for the studies of dynamics within XFEL irradiated samples, in particular for those dedicated to coherent diffraction imaging.

  2. Ab initio study of the charge order and Zener polaron formation in half-doped manganites

    NARCIS (Netherlands)

    de Graaf, Coen; Sousa, C; Broer, R.

    2004-01-01

    The character of the electronic ground state of La0.5Ca0.5MnO3 has been addressed with quantum chemical calculations on large embedded clusters. We find a charge ordered state for the crystal structure reported by Radaelli [Phys. Rev. B 55, 3015 (1997)] and Zener polaron formation in the crystal str

  3. Fragile charge order in the nonsuperconducting ground state of the underdoped high-temperature superconductors.

    Science.gov (United States)

    Tan, B S; Harrison, N; Zhu, Z; Balakirev, F; Ramshaw, B J; Srivastava, A; Sabok-Sayr, S A; Sabok, S A; Dabrowski, B; Lonzarich, G G; Sebastian, Suchitra E

    2015-08-04

    The normal state in the hole underdoped copper oxide superconductors has proven to be a source of mystery for decades. The measurement of a small Fermi surface by quantum oscillations on suppression of superconductivity by high applied magnetic fields, together with complementary spectroscopic measurements in the hole underdoped copper oxide superconductors, point to a nodal electron pocket from charge order in YBa2Cu3(6+δ). Here, we report quantum oscillation measurements in the closely related stoichiometric material YBa2Cu4O8, which reveals similar Fermi surface properties to YBa2Cu3(6+δ), despite the nonobservation of charge order signatures in the same spectroscopic techniques, such as X-ray diffraction, that revealed signatures of charge order in YBa2Cu3(6+δ). Fermi surface reconstruction in YBa2Cu4O8 is suggested to occur from magnetic field enhancement of charge order that is rendered fragile in zero magnetic fields because of its potential unconventional nature and/or its occurrence as a subsidiary to more robust underlying electronic correlations.

  4. Fourth-order master equation for a charged harmonic oscillator interacting with the electromagnetic field

    Science.gov (United States)

    Kurt, Arzu; Eryigit, Resul

    2015-12-01

    The master equation for a charged harmonic oscillator coupled to an electromagnetic reservoir is investigated up to fourth order in the interaction strength by using Krylov averaging method. The interaction is in the velocity-coupling form and includes a diamagnetic term. Exact analytical expressions for the second-, the third-, and the fourth-order contributions to mass renormalization, decay constant, normal and anomalous diffusion coefficients are obtained for the blackbody type environment. It is found that, generally, the third- and the fourth-order contributions have opposite signs when their magnitudes are comparable to that of the second-order one.

  5. Improved Nonlinear Model of a Second-Order Charge-Pump Pll

    Science.gov (United States)

    Gillespie, Diarmaid; Kennedy, Michael Peter; Kolumbán, Géza

    An improved model of a second-order Charge-Pump Phase-Locked Loop (CP-PLL) is proposed. An event-driven second-order CP-PLL o-model is further developed from that described by Hedayat [1]. This model is made practical by taking account of VCO overload. Transient simulations are shown which illustrate the nature of phase-locking.

  6. FOB-SH: Fragment orbital-based surface hopping for charge carrier transport in organic and biological molecules and materials

    Science.gov (United States)

    Spencer, J.; Gajdos, F.; Blumberger, J.

    2016-08-01

    We introduce a fragment orbital-based fewest switches surface hopping method, FOB-SH, designed to efficiently simulate charge carrier transport in strongly fluctuating condensed phase systems such as organic semiconductors and biomolecules. The charge carrier wavefunction is expanded and the electronic Hamiltonian constructed in a set of singly occupied molecular orbitals of the molecular sites that mediate the charge transfer. Diagonal elements of the electronic Hamiltonian (site energies) are obtained from a force field, whereas the off-diagonal or electronic coupling matrix elements are obtained using our recently developed analytic overlap method. We derive a general expression for the exact forces on the adiabatic ground and excited electronic state surfaces from the nuclear gradients of the charge localized electronic states. Applications to electron hole transfer in a model ethylene dimer and through a chain of ten model ethylenes validate our implementation and demonstrate its computational efficiency. On the larger system, we calculate the qualitative behaviour of charge mobility with change in temperature T for different regimes of the intermolecular electronic coupling. For small couplings, FOB-SH predicts a crossover from a thermally activated regime at low temperatures to a band-like transport regime at higher temperatures. For higher electronic couplings, the thermally activated regime disappears and the mobility decreases according to a power law. This is interpreted by a gradual loss in probability for resonance between the sites as the temperature increases. The polaron hopping model solved for the same system gives a qualitatively different result and underestimates the mobility decay at higher temperatures. Taken together, the FOB-SH methodology introduced here shows promise for a realistic investigation of charge carrier transport in complex organic, aqueous, and biological systems.

  7. The Bond Order of C2 from a Strictly N-Representable Natural Orbital Energy Functional Perspective.

    Science.gov (United States)

    Piris, Mario; Lopez, Xabier; Ugalde, Jesus M

    2016-03-14

    The bond order of the ground electronic state of the carbon dimer has been analyzed in the light of natural orbital functional theory calculations carried out with an approximate, albeit strictly N-representable, energy functional. Three distinct solutions have been found from the Euler equations of the minimization of the energy functional with respect to the natural orbitals and their occupation numbers, which expand upon increasing values of the internuclear coordinate. In the close vicinity of the minimum energy region, two of the solutions compete around a discontinuity point. The former, corresponding to the absolute minimum energy, features two valence natural orbitals of each of the following symmetries, σ, σ*, π and π*, and has three bonding interactions and one antibonding interaction, which is very suggestive of a bond order large than two but smaller than three. The latter, features one σ-σ* linked pair of natural orbitals and three degenerate pseudo-bonding like orbitals, paired each with one triply degenerate pseudo-antibonding orbital, which points to a bond order larger than three. When correlation effects, other than Hartree-Fock for example, between the paired natural orbitals are accounted for, this second solution vanishes yielding a smooth continuous dissociation curve. Comparison of the vibrational energies and electron ionization energies, calculated on this curve, with their corresponding experimental marks, lend further support to a bond order for C2 intermediate between acetylene and ethylene.

  8. Explicitly correlated atomic orbital basis second order Møller-Plesset theory.

    Science.gov (United States)

    Hollman, David S; Wilke, Jeremiah J; Schaefer, Henry F

    2013-02-14

    The scope of problems treatable by ab initio wavefunction methods has expanded greatly through the application of local approximations. In particular, atomic orbital (AO) based wavefunction methods have emerged as powerful techniques for exploiting sparsity and have been applied to biomolecules as large as 1707 atoms [S. A. Maurer, D. S. Lambrecht, D. Flaig, and C. Ochsenfeld, J. Chem. Phys. 136, 144107 (2012)]. Correlated wavefunction methods, however, converge notoriously slowly to the basis set limit and, excepting the use of large basis sets, will suffer from a severe basis set incompleteness error (BSIE). The use of larger basis sets is prohibitively expensive for AO basis methods since, for example, second-order Møller-Plesset perturbation theory (MP2) scales linearly with the number of atoms, but still scales as O(N(5)) in the number of functions per atom. Explicitly correlated F12 methods have been shown to drastically reduce BSIE for even modestly sized basis sets. In this work, we therefore explore an atomic orbital based formulation of explicitly correlated MP2-F12 theory. We present working equations for the new method, which produce results identical to the widely used molecular orbital (MO) version of MP2-F12 without resorting to a delocalized MO basis. We conclude with a discussion of several possible approaches to a priori screening of contraction terms in our method and the prospects for a linear scaling implementation of AO-MP2-F12. The discussion includes concrete examples involving noble gas dimers and linear alkane chains.

  9. High post-Newtonian order gravitational self-force analytical results for eccentric orbits around a Kerr black hole

    CERN Document Server

    Bini, Donato; Geralico, Andrea

    2016-01-01

    We present the first analytic computation of the Detweiler-Barack-Sago gauge-invariant redshift function for a small mass in {\\it eccentric} orbit around a {\\it spinning} black hole. Our results give the redshift contributions that mix eccentricity and spin effects, through second order in eccentricity, second order in spin parameter, and the eight-and-a-half post-Newtonian order.

  10. Structural properties and charge ordered states in RMnO3 (R=La, Pr, Nd, Ca, Sr) and (La, Sr)2NiO4.

    Science.gov (United States)

    Li, J Q; Chen, H Y; Zhang, H R; Yu, H C; Shi, Y G; Liu, L B; Tian, H F; Zhu, Y; Tranquada, J M

    2004-01-01

    Structural distortions arising from the condensations of two essential kinds of phonon modes: the triply degenerate rotational modes (phix, phiy, phiz) of MnO(6) and the doubly degenerate Jahn-Teller active modes (Q1, Q2) have been systematically investigated in the perovskite manganites. Microstructural features associated with certain types of distortions have been observed by transmission electron microscopy (TEM). In RMnO(3) and La(Sr)(2)NiO(4), we characterize the local structure, charge ordered states and orbital ordering by means of low-temperature TEM. We present direct evidence that the stripe modulation in La(Sr)(2)NiO(4) is indeed one-dimensional within each NiO(2) plane. Several typical kinds of defect structures, including antiphase boundaries and the 90 degrees -twin domains, appear commonly in the charge-ordered states.

  11. Spin and orbital ordering in TlMnO3: Neutron diffraction study

    Science.gov (United States)

    Khalyavin, Dmitry D.; Manuel, Pascal; Yi, Wei; Belik, Alexei A.

    2016-10-01

    Crystal and magnetic structures of the high-pressure stabilized perovskite phase of TlMnO3 have been studied by neutron powder diffraction. The crystal structure involves two types of primary structural distortions: a+b-b- octahedral tilting and antiferrodistortive type of orbital ordering, whose common action reduces the symmetry down to triclinic P 1 ¯ . The orbital pattern and the way it is combined with the octahedral tilting are different from the family of LnMnO3 (Ln = lanthanide or Y) manganites who share with TlMnO3 the same tilting scheme. The experimentally determined magnetic structure with the k =(1 /2 ,0 ,1 /2 ) propagation vector and PS1 ¯ symmetry implies anisotropic exchange interactions with a ferromagnetic coupling within the (1 ,0 ,1 ¯) planes and an antiferromagnetic one between them (A type). The spins in the primary magnetic mode were found to be confined close to the (1 ,0 ,1 ¯) plane, which underlines the predominant role of the single ion anisotropy with the local easy axes of Mn3 + following the Jahn-Teller distortions of the octahedra. In spite of the same octahedral tilting scheme in the perovskite structures of both LnMnO3 and TlMnO3 manganites, a coupling of the secondary ferromagnetic component to the primary A-type spin configuration through antisymmetric exchange interaction is allowed in the former and forbidden in the latter cases.

  12. Chiral charge order from interlayer tunneling in the hole doped cuprates

    Science.gov (United States)

    Maharaj, Akash; Raghu, Srinivas

    2014-03-01

    We show how charge density waves in layered materials can be gyrotropic, i.e. break spatial inversion and all mirror symmetries. This order is stabilized by coherent interlayer tunneling whose amplitude depends on in-plane momentum. We present mean field calculations which demonstrate the presence of this chiral configuration of charge density waves, and justify these results using a Landau-Ginzburg theory. The implications for recent experiments (e.g. Kerr, X-ray etc.) in underdoped YBCO are also discussed. DOE Office of Basic Energy Sciences, Materials Sciences and Engineering Division, under Contract DE-AC02-76SF00515, and the Alfred P. Sloan Foundation.

  13. X-ray absorption measurements of charge-ordered La{sub 0.5}Sr{sub 1.5}MnO{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Saitoh, T.; Villella, P.M.; Dessau, D.S. [Univ. of Colorado, Boulder, CO (United States)] [and others

    1997-04-01

    Perovskite and {open_quotes}layered perovskite{close_quotes}-type manganese oxides show a variety of electronic and magnetic properties such as the colossal magnetoresistance (CMR) or the charge ordering. Among them, La{sub 0.5}Sr{sub 1.5}MnO{sub 4} (K{sub 2}NiF{sub 4} structure) which has 0.5 holes per Mn site (d{sup 3.5}) shows the charge-order transition at {approximately}220 K below which Mn{sup 3+} and Mn{sup 4+} sites are believed to order in the CE-type. Although the charge ordering phenomenon has also been observed in the perovskite manganites Pr{sub 0.5}Sr{sub 1.5}MnO{sub 3} or Pr{sub 0.5}Ca{sub 1.5}MnO{sub 3}, the present system has another advantage that it has a layered structure. This enables the authors to address the issue of the orbital symmetry which should be directly related to the charge ordering. In this report, they present the results of x-ray absorption spectroscopy (XAS) on La{sub 0.5}Sr{sub 1.5}MnO{sub 4}, for two polarization angles and two (above and below the transition temperature T{sub CO}) temperatures.

  14. Surface enhanced Raman scattering, natural bond orbitals and Mulliken atomic charge distribution in the normal modes of diethyldithiocarbamate cadmium (II) complex, [Cd(DDTC)2

    Science.gov (United States)

    Téllez Soto, C. A.; Costa, A. C.; Versiane, O.; Lemma, T.; Machado, N. C. F.; Mondragón, M. A.; Martin, A. A.

    2015-07-01

    Theoretical and experimental bands have been assigned to the Fourier Transform Infrared (FT-IR) and FT-Raman spectra of the bis(diethyldithiocarbamate)Cd(II) complex, abbreviated as ([Cd(DDTC)2]). The calculations and spectral interpretation have been based on the DFT/B3LYP method, infrared and Raman second derivative spectra, and band deconvolution analysis to assist in the assignment of observed fundamentals. This study validated the unusual pseudo tetrahedral molecular structure formed around the Cd(II) cation. Surface-enhanced Raman scattering (SERS) was used to determine the interactions of the normal-modes of the diethyldithiocarbamate cadmium (II) complex on nano-structured silver surfaces. Natural bond orbital (NBO) analysis was also carried out to study the Cd(II) hybridization causing the pseudo tetrahedral geometry of the framework of the [Cd(DDTC)2] complex, and to confirm the charge transfer mechanisms through second order perturbation theory analysis of the Fox Matrix. In order to find out the electronic dispersion of the Mulliken atomic charges (MAC) in the normal modes, we calculated the MAC for each normal mode and correlated these values with the SERS effect. Experimental UV-Vis spectra were obtained and charge transfer bands were assigned. Good agreement between the calculated and experimental values for the vibrational and UV-Vis spectra was obtained.

  15. Orbital period changes and the higher-order multiplicity fraction amongst SuperWASP eclipsing binaries

    CERN Document Server

    Lohr, M E; Payne, S G; West, R G; Wheatley, P J

    2015-01-01

    Orbital period changes of binary stars may be caused by the presence of a third massive body in the system. Here we have searched the archive of the Wide Angle Search for Planets (SuperWASP) project for evidence of period variations in 13927 eclipsing binary candidates. Sinusoidal period changes, strongly suggestive of third bodies, were detected in 2% of cases; however, linear period changes were observed in a further 22% of systems. We argue on distributional grounds that the majority of these apparently linear changes are likely to reflect longer-term sinusoidal period variations caused by third bodies, and thus estimate a higher-order multiplicity fraction of 24% for SuperWASP binaries, in good agreement with other recent figures for the fraction of triple systems amongst binary stars in general.

  16. Non-thermal separation of electronic and structural orders in a persisting charge density wave

    CERN Document Server

    Porer, M; Ménard, J -M; Dachraoui, H; Mouchliadis, L; Perakis, I E; Heinzmann, U; Demsar, J; Rossnagel, K; Huber, R

    2016-01-01

    The simultaneous ordering of different degrees of freedom in complex materials undergoing spontaneous symmetry-breaking transitions often involves intricate couplings that have remained elusive in phenomena as wide ranging as stripe formation, unconventional superconductivity or colossal magnetoresistance. Ultrafast optical, x-ray and electron pulses can elucidate the microscopic interplay between these orders by probing the electronic and lattice dynamics separately, but a simultaneous direct observation of multiple orders on the femtosecond scale has been challenging. Here we show that ultrabroadband terahertz pulses can simultaneously trace the ultrafast evolution of coexisting lattice and electronic orders. For the example of a charge-density-wave (CDW) in 1T-TiSe2, we demonstrate that two components of the CDW order parameter - excitonic correlations and a periodic lattice distortion (PLD) - respond very differently to 12-fs optical excitation. Even when the excitonic order of the CDW is quenched, the PL...

  17. 2D coherent charge transport in highly ordered conducting polymers doped by solid state diffusion

    Science.gov (United States)

    Kang, Keehoon; Watanabe, Shun; Broch, Katharina; Sepe, Alessandro; Brown, Adam; Nasrallah, Iyad; Nikolka, Mark; Fei, Zhuping; Heeney, Martin; Matsumoto, Daisuke; Marumoto, Kazuhiro; Tanaka, Hisaaki; Kuroda, Shin-Ichi; Sirringhaus, Henning

    2016-08-01

    Doping is one of the most important methods to control charge carrier concentration in semiconductors. Ideally, the introduction of dopants should not perturb the ordered microstructure of the semiconducting host. In some systems, such as modulation-doped inorganic semiconductors or molecular charge transfer crystals, this can be achieved by spatially separating the dopants from the charge transport pathways. However, in conducting polymers, dopants tend to be randomly distributed within the conjugated polymer, and as a result the transport properties are strongly affected by the resulting structural and electronic disorder. Here, we show that in the highly ordered lamellar microstructure of a regioregular thiophene-based conjugated polymer, a small-molecule p-type dopant can be incorporated by solid state diffusion into the layers of solubilizing side chains without disrupting the conjugated layers. In contrast to more disordered systems, this allows us to observe coherent, free-electron-like charge transport properties, including a nearly ideal Hall effect in a wide temperature range, a positive magnetoconductance due to weak localization and the Pauli paramagnetic spin susceptibility.

  18. ORBXYZ: A 3D single-particle orbit code for following charged particle trajectories in equilibrium magnetic fields

    Science.gov (United States)

    Anderson, D. V.; Cohen, R. H.; Ferguson, J. R.; Johnston, B. M.; Sharp, C. B.; Willmann, P. A.

    1981-06-01

    The single particle orbit code, TIBRO, was modified extensively to improve the interpolation methods used and to allow use of vector potential fields in the simulation of charged particle orbits on a 3D domain. A 3D cubic B-spline algorithm is used to generate spline coefficients used in the interpolation. Smooth and accurate field representations are obtained. When vector potential fields are used, the 3D cubic spline interpolation formula analytically generates the magnetic field used to push the particles. This field has del.BETA = 0 to computer roundoff. When magnetic induction is used the interpolation allows del.BETA does not equal 0, which can lead to significant nonphysical results. Presently the code assumes quadrupole symmetry, but this is not an essential feature of the code and could be easily removed for other applications.

  19. Measurement of the azimuthal ordering of charged hadrons with the ATLAS detector

    CERN Document Server

    Aad, Georges; Abdallah, Jalal; Abdelalim, Ahmed Ali; Abdesselam, Abdelouahab; Abdinov, Ovsat; Abi, Babak; Abolins, Maris; AbouZeid, Ossama; Abramowicz, Halina; Abreu, Henso; Acerbi, Emilio; Acharya, Bobby Samir; Adamczyk, Leszek; Adams, David; Addy, Tetteh; Adelman, Jahred; Aderholz, Michael; Adomeit, Stefanie; Adragna, Paolo; Adye, Tim; Aefsky, Scott; Aguilar-Saavedra, Juan Antonio; Aharrouche, Mohamed; Ahlen, Steven; Ahles, Florian; Ahmad, Ashfaq; Ahsan, Mahsana; Aielli, Giulio; Akdogan, Taylan; Åkesson, Torsten Paul Ake; Akimoto, Ginga; Akimov, Andrei; Akiyama, Kunihiro; Alam, Mohammad; Alam, Muhammad Aftab; Albert, Justin; Albrand, Solveig; Aleksa, Martin; Aleksandrov, Igor; Alessandria, Franco; Alexa, Calin; Alexander, Gideon; Alexandre, Gauthier; Alexopoulos, Theodoros; Alhroob, Muhammad; Aliev, Malik; Alimonti, Gianluca; Alison, John; Aliyev, Magsud; Allport, Phillip; Allwood-Spiers, Sarah; Almond, John; Aloisio, Alberto; Alon, Raz; Alonso, Alejandro; Alvarez Gonzalez, Barbara; Alviggi, Mariagrazia; Amako, Katsuya; Amaral, Pedro; Amelung, Christoph; Ammosov, Vladimir; Amorim, Antonio; Amorós, Gabriel; Amram, Nir; Anastopoulos, Christos; Ancu, Lucian Stefan; Andari, Nansi; Andeen, Timothy; Anders, Christoph Falk; Anders, Gabriel; Anderson, Kelby; Andreazza, Attilio; Andrei, George Victor; Andrieux, Marie-Laure; Anduaga, Xabier; Angerami, Aaron; Anghinolfi, Francis; Anisenkov, Alexey; Anjos, Nuno; Annovi, Alberto; Antonaki, Ariadni; Antonelli, Mario; Antonov, Alexey; Antos, Jaroslav; Anulli, Fabio; Aoun, Sahar; Aperio Bella, Ludovica; Apolle, Rudi; Arabidze, Giorgi; Aracena, Ignacio; Arai, Yasuo; Arce, Ayana; Archambault, John-Paul; Arfaoui, Samir; Arguin, Jean-Francois; Arik, Engin; Arik, Metin; Armbruster, Aaron James; Arnaez, Olivier; Arnault, Christian; Artamonov, Andrei; Artoni, Giacomo; Arutinov, David; Asai, Shoji; Asfandiyarov, Ruslan; Ask, Stefan; Åsman, Barbro; Asquith, Lily; Assamagan, Ketevi; Astbury, Alan; Astvatsatourov, Anatoli; Aubert, Bernard; Auge, Etienne; Augsten, Kamil; Aurousseau, Mathieu; Avolio, Giuseppe; Avramidou, Rachel Maria; Axen, David; Ay, Cano; Azuelos, Georges; Azuma, Yuya; Baak, Max; Baccaglioni, Giuseppe; Bacci, Cesare; Bach, Andre; Bachacou, Henri; Bachas, Konstantinos; Bachy, Gerard; Backes, Moritz; Backhaus, Malte; Badescu, Elisabeta; Bagnaia, Paolo; Bahinipati, Seema; Bai, Yu; Bailey, David; Bain, Travis; Baines, John; Baker, Oliver Keith; Baker, Mark; Baker, Sarah; Banas, Elzbieta; Banerjee, Piyali; Banerjee, Swagato; Banfi, Danilo; Bangert, Andrea Michelle; Bansal, Vikas; Bansil, Hardeep Singh; Barak, Liron; Baranov, Sergei; Barashkou, Andrei; Barbaro Galtieri, Angela; Barber, Tom; Barberio, Elisabetta Luigia; Barberis, Dario; Barbero, Marlon; Bardin, Dmitri; Barillari, Teresa; Barisonzi, Marcello; Barklow, Timothy; Barlow, Nick; Barnett, Bruce; Barnett, Michael; Baroncelli, Antonio; Barone, Gaetano; Barr, Alan; Barreiro, Fernando; Barreiro Guimarães da Costa, João; Barrillon, Pierre; Bartoldus, Rainer; Barton, Adam Edward; Bartsch, Valeria; Bates, Richard; Batkova, Lucia; Batley, Richard; Battaglia, Andreas; Battistin, Michele; Bauer, Florian; Bawa, Harinder Singh; Beale, Steven; Beare, Brian; Beau, Tristan; Beauchemin, Pierre-Hugues; Beccherle, Roberto; Bechtle, Philip; Beck, Hans Peter; Becker, Sebastian; Beckingham, Matthew; Becks, Karl-Heinz; Beddall, Andrew; Beddall, Ayda; Bedikian, Sourpouhi; Bednyakov, Vadim; Bee, Christopher; Begel, Michael; Behar Harpaz, Silvia; Behera, Prafulla; Beimforde, Michael; Belanger-Champagne, Camille; Bell, Paul; Bell, William; Bella, Gideon; Bellagamba, Lorenzo; Bellina, Francesco; Bellomo, Massimiliano; Belloni, Alberto; Beloborodova, Olga; Belotskiy, Konstantin; Beltramello, Olga; Ben Ami, Sagi; Benary, Odette; Benchekroun, Driss; Benchouk, Chafik; Bendel, Markus; Benekos, Nektarios; Benhammou, Yan; Benhar Noccioli, Eleonora; Benitez Garcia, Jorge-Armando; Benjamin, Douglas; Benoit, Mathieu; Bensinger, James; Benslama, Kamal; Bentvelsen, Stan; Berge, David; Bergeaas Kuutmann, Elin; Berger, Nicolas; Berghaus, Frank; Berglund, Elina; Beringer, Jürg; Bernat, Pauline; Bernhard, Ralf; Bernius, Catrin; Berry, Tracey; Bertella, Claudia; Bertin, Antonio; Bertinelli, Francesco; Bertolucci, Federico; Besana, Maria Ilaria; Besson, Nathalie; Bethke, Siegfried; Bhimji, Wahid; Bianchi, Riccardo-Maria; Bianco, Michele; Biebel, Otmar; Bieniek, Stephen Paul; Bierwagen, Katharina; Biesiada, Jed; Biglietti, Michela; Bilokon, Halina; Bindi, Marcello; Binet, Sebastien; Bingul, Ahmet; Bini, Cesare; Biscarat, Catherine; Bitenc, Urban; Black, Kevin; Blair, Robert; Blanchard, Jean-Baptiste; Blanchot, Georges; Blazek, Tomas; Blocker, Craig; Blocki, Jacek; Blondel, Alain; Blum, Walter; Blumenschein, Ulrike; Bobbink, Gerjan; Bobrovnikov, Victor; Bocchetta, Simona Serena; Bocci, Andrea; Boddy, Christopher Richard; Boehler, Michael; Boek, Jennifer; Boelaert, Nele; Böser, Sebastian; Bogaerts, Joannes Andreas; Bogdanchikov, Alexander; Bogouch, Andrei; Bohm, Christian; Boisvert, Veronique; Bold, Tomasz; Boldea, Venera; Bolnet, Nayanka Myriam; Bona, Marcella; Bondarenko, Valery; Bondioli, Mario; Boonekamp, Maarten; Boorman, Gary; Booth, Chris; Bordoni, Stefania; Borer, Claudia; Borisov, Anatoly; Borissov, Guennadi; Borjanovic, Iris; Borroni, Sara; Bos, Kors; Boscherini, Davide; Bosman, Martine; Boterenbrood, Hendrik; Botterill, David; Bouchami, Jihene; Boudreau, Joseph; Bouhova-Thacker, Evelina Vassileva; Boumediene, Djamel Eddine; Bourdarios, Claire; Bousson, Nicolas; Boveia, Antonio; Boyd, James; Boyko, Igor; Bozhko, Nikolay; Bozovic-Jelisavcic, Ivanka; Bracinik, Juraj; Braem, André; Branchini, Paolo; Brandenburg, George; Brandt, Andrew; Brandt, Gerhard; Brandt, Oleg; Bratzler, Uwe; Brau, Benjamin; Brau, James; Braun, Helmut; Brelier, Bertrand; Bremer, Johan; Brenner, Richard; Bressler, Shikma; Breton, Dominique; Britton, Dave; Brochu, Frederic; Brock, Ian; Brock, Raymond; Brodbeck, Timothy; Brodet, Eyal; Broggi, Francesco; Bromberg, Carl; Bronner, Johanna; Brooijmans, Gustaaf; Brooks, William; Brown, Gareth; Brown, Heather; Bruckman de Renstrom, Pawel; Bruncko, Dusan; Bruneliere, Renaud; Brunet, Sylvie; Bruni, Alessia; Bruni, Graziano; Bruschi, Marco; Buanes, Trygve; Buat, Quentin; Bucci, Francesca; Buchanan, James; Buchanan, Norman; Buchholz, Peter; Buckingham, Ryan; Buckley, Andrew; Buda, Stelian Ioan; Budagov, Ioulian; Budick, Burton; Büscher, Volker; Bugge, Lars; Bulekov, Oleg; Bunse, Moritz; Buran, Torleiv; Burckhart, Helfried; Burdin, Sergey; Burgess, Thomas; Burke, Stephen; Busato, Emmanuel; Bussey, Peter; Buszello, Claus-Peter; Butin, François; Butler, Bart; Butler, John; Buttar, Craig; Butterworth, Jonathan; Buttinger, William; Cabrera Urbán, Susana; Caforio, Davide; Cakir, Orhan; Calafiura, Paolo; Calderini, Giovanni; Calfayan, Philippe; Calkins, Robert; Caloba, Luiz; Caloi, Rita; Calvet, David; Calvet, Samuel; Camacho Toro, Reina; Camarri, Paolo; Cambiaghi, Mario; Cameron, David; Caminada, Lea Michaela; Campana, Simone; Campanelli, Mario; Canale, Vincenzo; Canelli, Florencia; Canepa, Anadi; Cantero, Josu; Capasso, Luciano; Capeans Garrido, Maria Del Mar; Caprini, Irinel; Caprini, Mihai; Capriotti, Daniele; Capua, Marcella; Caputo, Regina; Caramarcu, Costin; Cardarelli, Roberto; Carli, Tancredi; Carlino, Gianpaolo; Carminati, Leonardo; Caron, Bryan; Caron, Sascha; Carrillo Montoya, German D; Carter, Antony; Carter, Janet; Carvalho, João; Casadei, Diego; Casado, Maria Pilar; Cascella, Michele; Caso, Carlo; Castaneda Hernandez, Alfredo Martin; Castaneda-Miranda, Elizabeth; Castillo Gimenez, Victoria; Castro, Nuno Filipe; Cataldi, Gabriella; Cataneo, Fernando; Catinaccio, Andrea; Catmore, James; Cattai, Ariella; Cattani, Giordano; Caughron, Seth; Cauz, Diego; Cavalleri, Pietro; Cavalli, Donatella; Cavalli-Sforza, Matteo; Cavasinni, Vincenzo; Ceradini, Filippo; Cerqueira, Augusto Santiago; Cerri, Alessandro; Cerrito, Lucio; Cerutti, Fabio; Cetin, Serkant Ali; Cevenini, Francesco; Chafaq, Aziz; Chakraborty, Dhiman; Chan, Kevin; Chapleau, Bertrand; Chapman, John Derek; Chapman, John Wehrley; Chareyre, Eve; Charlton, Dave; Chavda, Vikash; Chavez Barajas, Carlos Alberto; Cheatham, Susan; Chekanov, Sergei; Chekulaev, Sergey; Chelkov, Gueorgui; Chelstowska, Magda Anna; Chen, Chunhui; Chen, Hucheng; Chen, Shenjian; Chen, Tingyang; Chen, Xin; Cheng, Shaochen; Cheplakov, Alexander; Chepurnov, Vladimir; Cherkaoui El Moursli, Rajaa; Chernyatin, Valeriy; Cheu, Elliott; Cheung, Sing-Leung; Chevalier, Laurent; Chiefari, Giovanni; Chikovani, Leila; Childers, John Taylor; Chilingarov, Alexandre; Chiodini, Gabriele; Chizhov, Mihail; Choudalakis, Georgios; Chouridou, Sofia; Christidi, Illectra-Athanasia; Christov, Asen; Chromek-Burckhart, Doris; Chu, Ming-Lee; Chudoba, Jiri; Ciapetti, Guido; Ciba, Krzysztof; Ciftci, Abbas Kenan; Ciftci, Rena; Cinca, Diane; Cindro, Vladimir; Ciobotaru, Matei Dan; Ciocca, Claudia; Ciocio, Alessandra; Cirilli, Manuela; Citterio, Mauro; Ciubancan, Mihai; Clark, Allan G; Clark, Philip James; Cleland, Bill; Clemens, Jean-Claude; Clement, Benoit; Clement, Christophe; Clifft, Roger; Coadou, Yann; Cobal, Marina; Coccaro, Andrea; Cochran, James H; Coe, Paul; Cogan, Joshua Godfrey; Coggeshall, James; Cogneras, Eric; Colas, Jacques; Colijn, Auke-Pieter; Collins, Neil; Collins-Tooth, Christopher; Collot, Johann; Colon, German; Conde Muiño, Patricia; Coniavitis, Elias; Conidi, Maria Chiara; Consonni, Michele; Consorti, Valerio; Constantinescu, Serban; Conta, Claudio; Conventi, Francesco; Cook, James; Cooke, Mark; Cooper, Ben; Cooper-Sarkar, Amanda; Copic, Katherine; Cornelissen, Thijs; Corradi, Massimo; Corriveau, Francois; Cortes-Gonzalez, Arely; Cortiana, Giorgio; Costa, Giuseppe; Costa, María José; Costanzo, Davide; Costin, Tudor; Côté, David; Coura Torres, Rodrigo; Courneyea, Lorraine; Cowan, Glen; Cowden, Christopher; Cox, Brian; Cranmer, Kyle; Crescioli, Francesco; Cristinziani, Markus; Crosetti, Giovanni; Crupi, Roberto; Crépé-Renaudin, Sabine; Cuciuc, Constantin-Mihai; Cuenca Almenar, Cristóbal; Cuhadar Donszelmann, Tulay; Curatolo, Maria; Curtis, Chris; Cuthbert, Cameron; Cwetanski, Peter; Czirr, Hendrik; Czodrowski, Patrick; Czyczula, Zofia; D'Auria, Saverio; D'Onofrio, Monica; D'Orazio, Alessia; Da Silva, Paulo Vitor; Da Via, Cinzia; Dabrowski, Wladyslaw; Dai, Tiesheng; Dallapiccola, Carlo; Dam, Mogens; Dameri, Mauro; Damiani, Daniel; Danielsson, Hans Olof; Dannheim, Dominik; Dao, Valerio; Darbo, Giovanni; Darlea, Georgiana Lavinia; Daum, Cornelis; Davey, Will; Davidek, Tomas; Davidson, Nadia; Davidson, Ruth; Davies, Eleanor; Davies, Merlin; Davison, Adam; Davygora, Yuriy; Dawe, Edmund; Dawson, Ian; Dawson, John; Daya-Ishmukhametova, Rozmin; De, Kaushik; de Asmundis, Riccardo; De Castro, Stefano; De Castro Faria Salgado, Pedro; De Cecco, Sandro; de Graat, Julien; De Groot, Nicolo; de Jong, Paul; De La Taille, Christophe; De la Torre, Hector; De Lotto, Barbara; de Mora, Lee; De Nooij, Lucie; De Pedis, Daniele; De Salvo, Alessandro; De Sanctis, Umberto; De Santo, Antonella; De Vivie De Regie, Jean-Baptiste; Dean, Simon; Dearnaley, William James; Debbe, Ramiro; Debenedetti, Chiara; Dedovich, Dmitri; Degenhardt, James; Dehchar, Mohamed; Del Papa, Carlo; Del Peso, Jose; Del Prete, Tarcisio; Delemontex, Thomas; Deliyergiyev, Maksym; Dell'Acqua, Andrea; Dell'Asta, Lidia; Della Pietra, Massimo; della Volpe, Domenico; Delmastro, Marco; Delruelle, Nicolas; Delsart, Pierre-Antoine; Deluca, Carolina; Demers, Sarah; Demichev, Mikhail; Demirkoz, Bilge; Deng, Jianrong; Denisov, Sergey; Derendarz, Dominik; Derkaoui, Jamal Eddine; Derue, Frederic; Dervan, Paul; Desch, Klaus Kurt; Devetak, Erik; Deviveiros, Pier-Olivier; Dewhurst, Alastair; DeWilde, Burton; Dhaliwal, Saminder; Dhullipudi, Ramasudhakar; Di Ciaccio, Anna; Di Ciaccio, Lucia; Di Girolamo, Alessandro; Di Girolamo, Beniamino; Di Luise, Silvestro; Di Mattia, Alessandro; Di Micco, Biagio; Di Nardo, Roberto; Di Simone, Andrea; Di Sipio, Riccardo; Diaz, Marco Aurelio; Diblen, Faruk; Diehl, Edward; Dietrich, Janet; Dietzsch, Thorsten; Diglio, Sara; Dindar Yagci, Kamile; Dingfelder, Jochen; Dionisi, Carlo; Dita, Petre; Dita, Sanda; Dittus, Fridolin; Djama, Fares; Djobava, Tamar; do Vale, Maria Aline Barros; Do Valle Wemans, André; Doan, Thi Kieu Oanh; Dobbs, Matt; Dobinson, Robert; Dobos, Daniel; Dobson, Ellie; Dodd, Jeremy; Doglioni, Caterina; Doherty, Tom; Doi, Yoshikuni; Dolejsi, Jiri; Dolenc, Irena; Dolezal, Zdenek; Dolgoshein, Boris; Dohmae, Takeshi; Donadelli, Marisilvia; Donega, Mauro; Donini, Julien; Dopke, Jens; Doria, Alessandra; Dos Anjos, Andre; Dosil, Mireia; Dotti, Andrea; Dova, Maria-Teresa; Dowell, John; Doxiadis, Alexander; Doyle, Tony; Drasal, Zbynek; Drees, Jürgen; Dressnandt, Nandor; Drevermann, Hans; Driouichi, Chafik; Dris, Manolis; Dubbert, Jörg; Dube, Sourabh; Duchovni, Ehud; Duckeck, Guenter; Dudarev, Alexey; Dudziak, Fanny; Dührssen, Michael; Duerdoth, Ian; Duflot, Laurent; Dufour, Marc-Andre; Dunford, Monica; Duran Yildiz, Hatice; Duxfield, Robert; Dwuznik, Michal; Dydak, Friedrich; Düren, Michael; Ebenstein, William; Ebke, Johannes; Eckweiler, Sebastian; Edmonds, Keith; Edwards, Clive; Edwards, Nicholas Charles; Ehrenfeld, Wolfgang; Ehrich, Thies; Eifert, Till; Eigen, Gerald; Einsweiler, Kevin; Eisenhandler, Eric; Ekelof, Tord; El Kacimi, Mohamed; Ellert, Mattias; Elles, Sabine; Ellinghaus, Frank; Ellis, Katherine; Ellis, Nicolas; Elmsheuser, Johannes; Elsing, Markus; Emeliyanov, Dmitry; Engelmann, Roderich; Engl, Albert; Epp, Brigitte; Eppig, Andrew; Erdmann, Johannes; Ereditato, Antonio; Eriksson, Daniel; Ernst, Jesse; Ernst, Michael; Ernwein, Jean; Errede, Deborah; Errede, Steven; Ertel, Eugen; Escalier, Marc; Escobar, Carlos; Espinal Curull, Xavier; Esposito, Bellisario; Etienne, Francois; Etienvre, Anne-Isabelle; Etzion, Erez; Evangelakou, Despoina; Evans, Hal; Fabbri, Laura; Fabre, Caroline; Fakhrutdinov, Rinat; Falciano, Speranza; Fang, Yaquan; Fanti, Marcello; Farbin, Amir; Farilla, Addolorata; Farley, Jason; Farooque, Trisha; Farrington, Sinead; Farthouat, Philippe; Fassnacht, Patrick; Fassouliotis, Dimitrios; Fatholahzadeh, Baharak; Favareto, Andrea; Fayard, Louis; Fazio, Salvatore; Febbraro, Renato; Federic, Pavol; Fedin, Oleg; Fedorko, Woiciech; Fehling-Kaschek, Mirjam; Feligioni, Lorenzo; Fellmann, Denis; Feng, Cunfeng; Feng, Eric; Fenyuk, Alexander; Ferencei, Jozef; Ferland, Jonathan; Fernando, Waruna; Ferrag, Samir; Ferrando, James; Ferrara, Valentina; Ferrari, Arnaud; Ferrari, Pamela; Ferrari, Roberto; Ferrer, Antonio; Ferrer, Maria Lorenza; Ferrere, Didier; Ferretti, Claudio; Ferretto Parodi, Andrea; Fiascaris, Maria; Fiedler, Frank; Filipčič, Andrej; Filippas, Anastasios; Filthaut, Frank; Fincke-Keeler, Margret; Fiolhais, Miguel; Fiorini, Luca; Firan, Ana; Fischer, Gordon; Fischer, Peter; Fisher, Matthew; Flechl, Martin; Fleck, Ivor; Fleckner, Johanna; Fleischmann, Philipp; Fleischmann, Sebastian; Flick, Tobias; Flores Castillo, Luis; Flowerdew, Michael; Fokitis, Manolis; Fonseca Martin, Teresa; Forbush, David Alan; Formica, Andrea; Forti, Alessandra; Fortin, Dominique; Foster, Joe; Fournier, Daniel; Foussat, Arnaud; Fowler, Andrew; Fowler, Ken; Fox, Harald; Francavilla, Paolo; Franchino, Silvia; Francis, David; Frank, Tal; Franklin, Melissa; Franz, Sebastien; Fraternali, Marco; Fratina, Sasa; French, Sky; Friedrich, Felix; Froeschl, Robert; Froidevaux, Daniel; Frost, James; Fukunaga, Chikara; Fullana Torregrosa, Esteban; Fuster, Juan; Gabaldon, Carolina; Gabizon, Ofir; Gadfort, Thomas; Gadomski, Szymon; Gagliardi, Guido; Gagnon, Pauline; Galea, Cristina; Gallas, Elizabeth; Gallo, Valentina Santina; Gallop, Bruce; Gallus, Petr; Gan, KK; Gao, Yongsheng; Gapienko, Vladimir; Gaponenko, Andrei; Garberson, Ford; Garcia-Sciveres, Maurice; García, Carmen; García Navarro, José Enrique; Gardner, Robert; Garelli, Nicoletta; Garitaonandia, Hegoi; Garonne, Vincent; Garvey, John; Gatti, Claudio; Gaudio, Gabriella; Gaumer, Olivier; Gaur, Bakul; Gauthier, Lea; Gavrilenko, Igor; Gay, Colin; Gaycken, Goetz; Gayde, Jean-Christophe; Gazis, Evangelos; Ge, Peng; Gee, Norman; Geerts, Daniël Alphonsus Adrianus; Geich-Gimbel, Christoph; Gellerstedt, Karl; Gemme, Claudia; Gemmell, Alistair; Genest, Marie-Hélène; Gentile, Simonetta; George, Matthias; George, Simon; Gerlach, Peter; Gershon, Avi; Geweniger, Christoph; Ghazlane, Hamid; Ghodbane, Nabil; Giacobbe, Benedetto; Giagu, Stefano; Giakoumopoulou, Victoria; Giangiobbe, Vincent; Gianotti, Fabiola; Gibbard, Bruce; Gibson, Adam; Gibson, Stephen; Gilbert, Laura; Gilewsky, Valentin; Gillberg, Dag; Gillman, Tony; Gingrich, Douglas; Ginzburg, Jonatan; Giokaris, Nikos; Giordani, MarioPaolo; Giordano, Raffaele; Giorgi, Francesco Michelangelo; Giovannini, Paola; Giraud, Pierre-Francois; Giugni, Danilo; Giunta, Michele; Giusti, Paolo; Gjelsten, Børge Kile; Gladilin, Leonid; Glasman, Claudia; Glatzer, Julian; Glazov, Alexandre; Glitza, Karl-Walter; Glonti, George; Goddard, Jack Robert; Godfrey, Jennifer; Godlewski, Jan; Goebel, Martin; Göpfert, Thomas; Goeringer, Christian; Gössling, Claus; Göttfert, Tobias; Goldfarb, Steven; Golling, Tobias; Golovnia, Serguei; Gomes, Agostinho; Gomez Fajardo, Luz Stella; Gonçalo, Ricardo; Goncalves Pinto Firmino Da Costa, Joao; Gonella, Laura; Gonidec, Allain; Gonzalez, Saul; González de la Hoz, Santiago; Gonzalez Parra, Garoe; Gonzalez Silva, Laura; Gonzalez-Sevilla, Sergio; Goodson, Jeremiah Jet; Goossens, Luc; Gorbounov, Petr Andreevich; Gordon, Howard; Gorelov, Igor; Gorfine, Grant; Gorini, Benedetto; Gorini, Edoardo; Gorišek, Andrej; Gornicki, Edward; Gorokhov, Serguei; Goryachev, Vladimir; Gosdzik, Bjoern; Gosselink, Martijn; Gostkin, Mikhail Ivanovitch; Gough Eschrich, Ivo; Gouighri, Mohamed; Goujdami, Driss; Goulette, Marc Phillippe; Goussiou, Anna; Goy, Corinne; Gozpinar, Serdar; Grabowska-Bold, Iwona; Grafström, Per; Grahn, Karl-Johan; Grancagnolo, Francesco; Grancagnolo, Sergio; Grassi, Valerio; Gratchev, Vadim; Grau, Nathan; Gray, Heather; Gray, Julia Ann; Graziani, Enrico; Grebenyuk, Oleg; Greenshaw, Timothy; Greenwood, Zeno Dixon; Gregersen, Kristian; Gregor, Ingrid-Maria; Grenier, Philippe; Griffiths, Justin; Grigalashvili, Nugzar; Grillo, Alexander; Grinstein, Sebastian; Grishkevich, Yaroslav; Grivaz, Jean-Francois; Groh, Manfred; Gross, Eilam; Grosse-Knetter, Joern; Groth-Jensen, Jacob; Grybel, Kai; Guarino, Victor; Guest, Daniel; Guicheney, Christophe; Guida, Angelo; Guindon, Stefan; Guler, Hulya; Gunther, Jaroslav; Guo, Bin; Guo, Jun; Gupta, Ambreesh; Gusakov, Yury; Gushchin, Vladimir; Gutierrez, Andrea; Gutierrez, Phillip; Guttman, Nir; Gutzwiller, Olivier; Guyot, Claude; Gwenlan, Claire; Gwilliam, Carl; Haas, Andy; Haas, Stefan; Haber, Carl; Hadavand, Haleh Khani; Hadley, David; Haefner, Petra; Hahn, Ferdinand; Haider, Stefan; Hajduk, Zbigniew; Hakobyan, Hrachya; Hall, David; Haller, Johannes; Hamacher, Klaus; Hamal, Petr; Hamer, Matthias; Hamilton, Andrew; Hamilton, Samuel; Han, Hongguang; Han, Liang; Hanagaki, Kazunori; Hanawa, Keita; Hance, Michael; Handel, Carsten; Hanke, Paul; Hansen, John Renner; Hansen, Jørgen Beck; Hansen, Jorn Dines; Hansen, Peter Henrik; Hansson, Per; Hara, Kazuhiko; Hare, Gabriel; Harenberg, Torsten; Harkusha, Siarhei; Harper, Devin; Harrington, Robert; Harris, Orin; Harrison, Karl; Hartert, Jochen; Hartjes, Fred; Haruyama, Tomiyoshi; Harvey, Alex; Hasegawa, Satoshi; Hasegawa, Yoji; Hassani, Samira; Hatch, Mark; Hauff, Dieter; Haug, Sigve; Hauschild, Michael; Hauser, Reiner; Havranek, Miroslav; Hawes, Brian; Hawkes, Christopher; Hawkings, Richard John; Hawkins, Anthony David; Hawkins, Donovan; Hayakawa, Takashi; Hayashi, Takayasu; Hayden, Daniel; Hayward, Helen; Haywood, Stephen; Hazen, Eric; He, Mao; Head, Simon; Hedberg, Vincent; Heelan, Louise; Heim, Sarah; Heinemann, Beate; Heisterkamp, Simon; Helary, Louis; Heller, Claudio; Heller, Matthieu; Hellman, Sten; Hellmich, Dennis; Helsens, Clement; Henderson, Robert; Henke, Michael; Henrichs, Anna; Henriques Correia, Ana Maria; Henrot-Versille, Sophie; Henry-Couannier, Frédéric; Hensel, Carsten; Henß, Tobias; Hernandez, Carlos Medina; Hernández Jiménez, Yesenia; Herrberg, Ruth; Hershenhorn, Alon David; Herten, Gregor; Hertenberger, Ralf; Hervas, Luis; Hessey, Nigel; Higón-Rodriguez, Emilio; Hill, Daniel; Hill, John; Hill, Norman; Hiller, Karl Heinz; Hillert, Sonja; Hillier, Stephen; Hinchliffe, Ian; Hines, Elizabeth; Hirose, Minoru; Hirsch, Florian; Hirschbuehl, Dominic; Hobbs, John; Hod, Noam; Hodgkinson, Mark; Hodgson, Paul; Hoecker, Andreas; Hoeferkamp, Martin; Hoffman, Julia; Hoffmann, Dirk; Hohlfeld, Marc; Holder, Martin; Holmgren, Sven-Olof; Holy, Tomas; Holzbauer, Jenny; Homma, Yasuhiro; Hong, Tae Min; Hooft van Huysduynen, Loek; Horazdovsky, Tomas; Horn, Claus; Horner, Stephan; Hostachy, Jean-Yves; Hou, Suen; Houlden, Michael; Hoummada, Abdeslam; Howarth, James; Howell, David; Hristova, Ivana; Hrivnac, Julius; Hruska, Ivan; Hryn'ova, Tetiana; Hsu, Pai-hsien Jennifer; Hsu, Shih-Chieh; Huang, Guang Shun; Hubacek, Zdenek; Hubaut, Fabrice; Huegging, Fabian; Huettmann, Antje; Huffman, Todd Brian; Hughes, Emlyn; Hughes, Gareth; Hughes-Jones, Richard; Huhtinen, Mika; Hurst, Peter; Hurwitz, Martina; Husemann, Ulrich; Huseynov, Nazim; Huston, Joey; Huth, John; Iacobucci, Giuseppe; Iakovidis, Georgios; Ibbotson, Michael; Ibragimov, Iskander; Ichimiya, Ryo; Iconomidou-Fayard, Lydia; Idarraga, John; Iengo, Paolo; Igonkina, Olga; Ikegami, Yoichi; Ikeno, Masahiro; Ilchenko, Yuri; Iliadis, Dimitrios; Ilic, Nikolina; Imbault, Didier; Imori, Masatoshi; Ince, Tayfun; Inigo-Golfin, Joaquin; Ioannou, Pavlos; Iodice, Mauro; Ippolito, Valerio; Irles Quiles, Adrian; Isaksson, Charlie; Ishikawa, Akimasa; Ishino, Masaya; Ishmukhametov, Renat; Issever, Cigdem; Istin, Serhat; Ivashin, Anton; Iwanski, Wieslaw; Iwasaki, Hiroyuki; Izen, Joseph; Izzo, Vincenzo; Jackson, Brett; Jackson, John; Jackson, Paul; Jaekel, Martin; Jain, Vivek; Jakobs, Karl; Jakobsen, Sune; Jakubek, Jan; Jana, Dilip; Jankowski, Ernest; Jansen, Eric; Jansen, Hendrik; Jantsch, Andreas; Janus, Michel; Jarlskog, Göran; Jeanty, Laura; Jelen, Kazimierz; Jen-La Plante, Imai; Jenni, Peter; Jeremie, Andrea; Jež, Pavel; Jézéquel, Stéphane; Jha, Manoj Kumar; Ji, Haoshuang; Ji, Weina; Jia, Jiangyong; Jiang, Yi; Jimenez Belenguer, Marcos; Jin, Ge; Jin, Shan; Jinnouchi, Osamu; Joergensen, Morten Dam; Joffe, David; Johansen, Lars; Johansen, Marianne; Johansson, Erik; Johansson, Per; Johnert, Sebastian; Johns, Kenneth; Jon-And, Kerstin; Jones, Graham; Jones, Roger; Jones, Tegid; Jones, Tim; Jonsson, Ove; Joram, Christian; Jorge, Pedro; Joseph, John; Jovin, Tatjana; Ju, Xiangyang; Jung, Christian; Jungst, Ralph Markus; Juranek, Vojtech; Jussel, Patrick; Juste Rozas, Aurelio; Kabachenko, Vasily; Kabana, Sonja; Kaci, Mohammed; Kaczmarska, Anna; Kadlecik, Peter; Kado, Marumi; Kagan, Harris; Kagan, Michael; Kaiser, Steffen; Kajomovitz, Enrique; Kalinin, Sergey; Kalinovskaya, Lidia; Kama, Sami; Kanaya, Naoko; Kaneda, Michiru; Kaneti, Steven; Kanno, Takayuki; Kantserov, Vadim; Kanzaki, Junichi; Kaplan, Benjamin; Kapliy, Anton; Kaplon, Jan; Kar, Deepak; Karagounis, Michael; Karagoz, Muge; Karnevskiy, Mikhail; Karr, Kristo; Kartvelishvili, Vakhtang; Karyukhin, Andrey; Kashif, Lashkar; Kasieczka, Gregor; Kass, Richard; Kastanas, Alex; Kataoka, Mayuko; Kataoka, Yousuke; Katsoufis, Elias; Katzy, Judith; Kaushik, Venkatesh; Kawagoe, Kiyotomo; Kawamoto, Tatsuo; Kawamura, Gen; Kayl, Manuel; Kazanin, Vassili; Kazarinov, Makhail; Keeler, Richard; Kehoe, Robert; Keil, Markus; Kekelidze, George; Kennedy, John; Kenney, Christopher John; Kenyon, Mike; Kepka, Oldrich; Kerschen, Nicolas; Kerševan, Borut Paul; Kersten, Susanne; Kessoku, Kohei; Keung, Justin; Khalil-zada, Farkhad; Khandanyan, Hovhannes; Khanov, Alexander; Kharchenko, Dmitri; Khodinov, Alexander; Kholodenko, Anatoli; Khomich, Andrei; Khoo, Teng Jian; Khoriauli, Gia; Khoroshilov, Andrey; Khovanskiy, Nikolai; Khovanskiy, Valery; Khramov, Evgeniy; Khubua, Jemal; Kim, Hyeon Jin; Kim, Min Suk; Kim, Peter; Kim, Shinhong; Kimura, Naoki; Kind, Oliver; King, Barry; King, Matthew; King, Robert Steven Beaufoy; Kirk, Julie; Kirsch, Lawrence; Kiryunin, Andrey; Kishimoto, Tomoe; Kisielewska, Danuta; Kittelmann, Thomas; Kiver, Andrey; Kladiva, Eduard; Klaiber-Lodewigs, Jonas; Klein, Max; Klein, Uta; Kleinknecht, Konrad; Klemetti, Miika; Klier, Amit; Klimek, Pawel; Klimentov, Alexei; Klingenberg, Reiner; Klinkby, Esben; Klioutchnikova, Tatiana; Klok, Peter; Klous, Sander; Kluge, Eike-Erik; Kluge, Thomas; Kluit, Peter; Kluth, Stefan; Knecht, Neil; Kneringer, Emmerich; Knobloch, Juergen; Knoops, Edith; Knue, Andrea; Ko, Byeong Rok; Kobayashi, Tomio; Kobel, Michael; Kocian, Martin; Kodys, Peter; Köneke, Karsten; König, Adriaan; Koenig, Sebastian; Köpke, Lutz; Koetsveld, Folkert; Koevesarki, Peter; Koffas, Thomas; Koffeman, Els; Kogan, Lucy Anne; Kohn, Fabian; Kohout, Zdenek; Kohriki, Takashi; Koi, Tatsumi; Kokott, Thomas; Kolachev, Guennady; Kolanoski, Hermann; Kolesnikov, Vladimir; Koletsou, Iro; Koll, James; Kollar, Daniel; Kollefrath, Michael; Kolya, Scott; Komar, Aston; Komori, Yuto; Kondo, Takahiko; Kono, Takanori; Kononov, Anatoly; Konoplich, Rostislav; Konstantinidis, Nikolaos; Kootz, Andreas; Koperny, Stefan; Korcyl, Krzysztof; Kordas, Kostantinos; Koreshev, Victor; Korn, Andreas; Korol, Aleksandr; Korolkov, Ilya; Korolkova, Elena; Korotkov, Vladislav; Kortner, Oliver; Kortner, Sandra; Kostyukhin, Vadim; Kotamäki, Miikka Juhani; Kotov, Sergey; Kotov, Vladislav; Kotwal, Ashutosh; Kourkoumelis, Christine; Kouskoura, Vasiliki; Koutsman, Alex; Kowalewski, Robert Victor; Kowalski, Tadeusz; Kozanecki, Witold; Kozhin, Anatoly; Kral, Vlastimil; Kramarenko, Viktor; Kramberger, Gregor; Krasny, Mieczyslaw Witold; Krasznahorkay, Attila; Kraus, James; Kraus, Jana; Kreisel, Arik; Krejci, Frantisek; Kretzschmar, Jan; Krieger, Nina; Krieger, Peter; Kroeninger, Kevin; Kroha, Hubert; Kroll, Joe; Kroseberg, Juergen; Krstic, Jelena; Kruchonak, Uladzimir; Krüger, Hans; Kruker, Tobias; Krumnack, Nils; Krumshteyn, Zinovii; Kruth, Andre; Kubota, Takashi; Kuehn, Susanne; Kugel, Andreas; Kuhl, Thorsten; Kuhn, Dietmar; Kukhtin, Victor; Kulchitsky, Yuri; Kuleshov, Sergey; Kummer, Christian; Kuna, Marine; Kundu, Nikhil; Kunkle, Joshua; Kupco, Alexander; Kurashige, Hisaya; Kurata, Masakazu; Kurochkin, Yurii; Kus, Vlastimil; Kuwertz, Emma Sian; Kuze, Masahiro; Kvita, Jiri; Kwee, Regina; La Rosa, Alessandro; La Rotonda, Laura; Labarga, Luis; Labbe, Julien; Lablak, Said; Lacasta, Carlos; Lacava, Francesco; Lacker, Heiko; Lacour, Didier; Lacuesta, Vicente Ramón; Ladygin, Evgueni; Lafaye, Remi; Laforge, Bertrand; Lagouri, Theodota; Lai, Stanley; Laisne, Emmanuel; Lamanna, Massimo; Lampen, Caleb; Lampl, Walter; Lancon, Eric; Landgraf, Ulrich; Landon, Murrough; Landsman, Hagar; Lane, Jenna; Lange, Clemens; Lankford, Andrew; Lanni, Francesco; Lantzsch, Kerstin; Laplace, Sandrine; Lapoire, Cecile; Laporte, Jean-Francois; Lari, Tommaso; Larionov, Anatoly; Larner, Aimee; Lasseur, Christian; Lassnig, Mario; Laurelli, Paolo; Lavrijsen, Wim; Laycock, Paul; Lazarev, Alexandre; Le Dortz, Olivier; Le Guirriec, Emmanuel; Le Maner, Christophe; Le Menedeu, Eve; Lebel, Céline; LeCompte, Thomas; Ledroit-Guillon, Fabienne Agnes Marie; Lee, Hurng-Chun; Lee, Jason; Lee, Shih-Chang; Lee, Lawrence; Lefebvre, Michel; Legendre, Marie; Leger, Annie; LeGeyt, Benjamin; Legger, Federica; Leggett, Charles; Lehmacher, Marc; Lehmann Miotto, Giovanna; Lei, Xiaowen; Leite, Marco Aurelio Lisboa; Leitner, Rupert; Lellouch, Daniel; Leltchouk, Mikhail; Lemmer, Boris; Lendermann, Victor; Leney, Katharine; Lenz, Tatiana; Lenzen, Georg; Lenzi, Bruno; Leonhardt, Kathrin; Leontsinis, Stefanos; Leroy, Claude; Lessard, Jean-Raphael; Lesser, Jonas; Lester, Christopher; Leung Fook Cheong, Annabelle; Levêque, Jessica; Levin, Daniel; Levinson, Lorne; Levitski, Mikhail; Lewis, Adrian; Lewis, George; Leyko, Agnieszka; Leyton, Michael; Li, Bo; Li, Haifeng; Li, Shu; Li, Xuefei; Liang, Zhijun; Liao, Hongbo; Liberti, Barbara; Lichard, Peter; Lichtnecker, Markus; Lie, Ki; Liebig, Wolfgang; Lifshitz, Ronen; Limbach, Christian; Limosani, Antonio; Limper, Maaike; Lin, Simon; Linde, Frank; Linnemann, James; Lipeles, Elliot; Lipinsky, Lukas; Lipniacka, Anna; Liss, Tony; Lissauer, David; Lister, Alison; Litke, Alan; Liu, Chuanlei; Liu, Dong; Liu, Hao; Liu, Jianbei; Liu, Minghui; Liu, Shengli; Liu, Yanwen; Livan, Michele; Livermore, Sarah; Lleres, Annick; Llorente Merino, Javier; Lloyd, Stephen; Lobodzinska, Ewelina; Loch, Peter; Lockman, William; Loddenkoetter, Thomas; Loebinger, Fred; Loginov, Andrey; Loh, Chang Wei; Lohse, Thomas; Lohwasser, Kristin; Lokajicek, Milos; Loken, James; Lombardo, Vincenzo Paolo; Long, Robin Eamonn; Lopes, Lourenco; Lopez Mateos, David; Lorenz, Jeanette; Losada, Marta; Loscutoff, Peter; Lo Sterzo, Francesco; Losty, Michael; Lou, Xinchou; Lounis, Abdenour; Loureiro, Karina; Love, Jeremy; Love, Peter; Lowe, Andrew; Lu, Feng; Lubatti, Henry; Luci, Claudio; Lucotte, Arnaud; Ludwig, Andreas; Ludwig, Dörthe; Ludwig, Inga; Ludwig, Jens; Luehring, Frederick; Luijckx, Guy; Lumb, Debra; Luminari, Lamberto; Lund, Esben; Lund-Jensen, Bengt; Lundberg, Björn; Lundberg, Johan; Lundquist, Johan; Lungwitz, Matthias; Lutz, Gerhard; Lynn, David; Lys, Jeremy; Lytken, Else; Ma, Hong; Ma, Lian Liang; Macana Goia, Jorge Andres; Maccarrone, Giovanni; Macchiolo, Anna; Maček, Boštjan; Machado Miguens, Joana; Mackeprang, Rasmus; Madaras, Ronald; Mader, Wolfgang; Maenner, Reinhard; Maeno, Tadashi; Mättig, Peter; Mättig, Stefan; Magnoni, Luca; Magradze, Erekle; Mahalalel, Yair; Mahboubi, Kambiz; Mahout, Gilles; Maiani, Camilla; Maidantchik, Carmen; Maio, Amélia; Majewski, Stephanie; Makida, Yasuhiro; Makovec, Nikola; Mal, Prolay; Malaescu, Bogdan; Malecki, Pawel; Malecki, Piotr; Maleev, Victor; Malek, Fairouz; Mallik, Usha; Malon, David; Malone, Caitlin; Maltezos, Stavros; Malyshev, Vladimir; Malyukov, Sergei; Mameghani, Raphael; Mamuzic, Judita; Manabe, Atsushi; Mandelli, Luciano; Mandić, Igor; Mandrysch, Rocco; Maneira, José; Mangeard, Pierre-Simon; Manhaes de Andrade Filho, Luciano; Manjavidze, Ioseb; Mann, Alexander; Manning, Peter; Manousakis-Katsikakis, Arkadios; Mansoulie, Bruno; Manz, Andreas; Mapelli, Alessandro; Mapelli, Livio; March, Luis; Marchand, Jean-Francois; Marchese, Fabrizio; Marchiori, Giovanni; Marcisovsky, Michal; Marin, Alexandru; Marino, Christopher; Marroquim, Fernando; Marshall, Robin; Marshall, Zach; Martens, Kalen; Marti-Garcia, Salvador; Martin, Andrew; Martin, Brian; Martin, Brian; Martin, Franck Francois; Martin, Jean-Pierre; Martin, Philippe; Martin, Tim; Martin, Victoria Jane; Martin dit Latour, Bertrand; Martin-Haugh, Stewart; Martinez, Mario; Martinez Outschoorn, Verena; Martyniuk, Alex; Marx, Marilyn; Marzano, Francesco; Marzin, Antoine; Masetti, Lucia; Mashimo, Tetsuro; Mashinistov, Ruslan; Masik, Jiri; Maslennikov, Alexey; Massa, Ignazio; Massaro, Graziano; Massol, Nicolas; Mastrandrea, Paolo; Mastroberardino, Anna; Masubuchi, Tatsuya; Mathes, Markus; Matricon, Pierre; Matsumoto, Hiroshi; Matsunaga, Hiroyuki; Matsushita, Takashi; Mattravers, Carly; Maugain, Jean-Marie; Maurer, Julien; Maxfield, Stephen; Maximov, Dmitriy; May, Edward; Mayne, Anna; Mazini, Rachid; Mazur, Michael; Mazzanti, Marcello; Mazzoni, Enrico; Mc Kee, Shawn Patrick; McCarn, Allison; McCarthy, Robert; McCarthy, Tom; McCubbin, Norman; McFarlane, Kenneth; Mcfayden, Josh; McGlone, Helen; Mchedlidze, Gvantsa; McLaren, Robert Andrew; Mclaughlan, Tom; McMahon, Steve; McPherson, Robert; Meade, Andrew; Mechnich, Joerg; Mechtel, Markus; Medinnis, Mike; Meera-Lebbai, Razzak; Meguro, Tatsuma; Mehdiyev, Rashid; Mehlhase, Sascha; Mehta, Andrew; Meier, Karlheinz; Meirose, Bernhard; Melachrinos, Constantinos; Mellado Garcia, Bruce Rafael; Mendoza Navas, Luis; Meng, Zhaoxia; Mengarelli, Alberto; Menke, Sven; Menot, Claude; Meoni, Evelin; Mercurio, Kevin Michael; Mermod, Philippe; Merola, Leonardo; Meroni, Chiara; Merritt, Frank; Messina, Andrea; Metcalfe, Jessica; Mete, Alaettin Serhan; Meyer, Carsten; Meyer, Christopher; Meyer, Jean-Pierre; Meyer, Jochen; Meyer, Joerg; Meyer, Thomas Christian; Meyer, W Thomas; Miao, Jiayuan; Michal, Sebastien; Micu, Liliana; Middleton, Robin; Migas, Sylwia; Mijović, Liza; Mikenberg, Giora; Mikestikova, Marcela; Mikuž, Marko; Miller, David; Miller, Robert; Mills, Bill; Mills, Corrinne; Milov, Alexander; Milstead, David; Milstein, Dmitry; Minaenko, Andrey; Miñano Moya, Mercedes; Minashvili, Irakli; Mincer, Allen; Mindur, Bartosz; Mineev, Mikhail; Ming, Yao; Mir, Lluisa-Maria; Mirabelli, Giovanni; Miralles Verge, Lluis; Misiejuk, Andrzej; Mitrevski, Jovan; Mitrofanov, Gennady; Mitsou, Vasiliki A; Mitsui, Shingo; Miyagawa, Paul; Miyazaki, Kazuki; Mjörnmark, Jan-Ulf; Moa, Torbjoern; Mockett, Paul; Moed, Shulamit; Moeller, Victoria; Mönig, Klaus; Möser, Nicolas; Mohapatra, Soumya; Mohr, Wolfgang; Mohrdieck-Möck, Susanne; Moisseev, Artemy; Moles-Valls, Regina; Molina-Perez, Jorge; Monk, James; Monnier, Emmanuel; Montesano, Simone; Monticelli, Fernando; Monzani, Simone; Moore, Roger; Moorhead, Gareth; Mora Herrera, Clemencia; Moraes, Arthur; Morange, Nicolas; Morel, Julien; Morello, Gianfranco; Moreno, Deywis; Moreno Llácer, María; Morettini, Paolo; Morii, Masahiro; Morin, Jerome; Morley, Anthony Keith; Mornacchi, Giuseppe; Morozov, Sergey; Morris, John; Morvaj, Ljiljana; Moser, Hans-Guenther; Mosidze, Maia; Moss, Josh; Mount, Richard; Mountricha, Eleni; Mouraviev, Sergei; Moyse, Edward; Mudrinic, Mihajlo; Mueller, Felix; Mueller, James; Mueller, Klemens; Müller, Thomas; Mueller, Timo; Muenstermann, Daniel; Muir, Alex; Munwes, Yonathan; Murray, Bill; Mussche, Ido; Musto, Elisa; Myagkov, Alexey; Myska, Miroslav; Nadal, Jordi; Nagai, Koichi; Nagano, Kunihiro; Nagasaka, Yasushi; Nagel, Martin; Nairz, Armin Michael; Nakahama, Yu; Nakamura, Koji; Nakamura, Tomoaki; Nakano, Itsuo; Nanava, Gizo; Napier, Austin; Narayan, Rohin; Nash, Michael; Nation, Nigel; Nattermann, Till; Naumann, Thomas; Navarro, Gabriela; Neal, Homer; Nebot, Eduardo; Nechaeva, Polina; Negri, Andrea; Negri, Guido; Nektarijevic, Snezana; Nelson, Andrew; Nelson, Silke; Nelson, Timothy Knight; Nemecek, Stanislav; Nemethy, Peter; Nepomuceno, Andre Asevedo; Nessi, Marzio; Neubauer, Mark; Neusiedl, Andrea; Neves, Ricardo; Nevski, Pavel; Newman, Paul; Nguyen Thi Hong, Van; Nickerson, Richard; Nicolaidou, Rosy; Nicolas, Ludovic; Nicquevert, Bertrand; Niedercorn, Francois; Nielsen, Jason; Niinikoski, Tapio; Nikiforou, Nikiforos; Nikiforov, Andriy; Nikolaenko, Vladimir; Nikolaev, Kirill; Nikolic-Audit, Irena; Nikolics, Katalin; Nikolopoulos, Konstantinos; Nilsen, Henrik; Nilsson, Paul; Ninomiya, Yoichi; Nisati, Aleandro; Nishiyama, Tomonori; Nisius, Richard; Nodulman, Lawrence; Nomachi, Masaharu; Nomidis, Ioannis; Nordberg, Markus; Nordkvist, Bjoern; Norton, Peter; Novakova, Jana; Nozaki, Mitsuaki; Nozka, Libor; Nugent, Ian Michael; Nuncio-Quiroz, Adriana-Elizabeth; Nunes Hanninger, Guilherme; Nunnemann, Thomas; Nurse, Emily; Nyman, Tommi; O'Brien, Brendan Joseph; O'Neale, Steve; O'Neil, Dugan; O'Shea, Val; Oakes, Louise Beth; Oakham, Gerald; Oberlack, Horst; Ocariz, Jose; Ochi, Atsuhiko; Oda, Susumu; Odaka, Shigeru; Odier, Jerome; Ogren, Harold; Oh, Alexander; Oh, Seog; Ohm, Christian; Ohshima, Takayoshi; Ohshita, Hidetoshi; Ohsugi, Takashi; Okada, Shogo; Okawa, Hideki; Okumura, Yasuyuki; Okuyama, Toyonobu; Olariu, Albert; Olcese, Marco; Olchevski, Alexander; Oliveira, Miguel Alfonso; Oliveira Damazio, Denis; Oliver Garcia, Elena; Olivito, Dominick; Olszewski, Andrzej; Olszowska, Jolanta; Omachi, Chihiro; Onofre, António; Onyisi, Peter; Oram, Christopher; Oreglia, Mark; Oren, Yona; Orestano, Domizia; Orlov, Iliya; Oropeza Barrera, Cristina; Orr, Robert; Osculati, Bianca; Ospanov, Rustem; Osuna, Carlos; Otero y Garzon, Gustavo; Ottersbach, John; Ouchrif, Mohamed; Ouellette, Eric; Ould-Saada, Farid; Ouraou, Ahmimed; Ouyang, Qun; Ovcharova, Ana; Owen, Mark; Owen, Simon; Ozcan, Veysi Erkcan; Ozturk, Nurcan; Pacheco Pages, Andres; Padilla Aranda, Cristobal; Pagan Griso, Simone; Paganis, Efstathios; Paige, Frank; Pais, Preema; Pajchel, Katarina; Palacino, Gabriel; Paleari, Chiara; Palestini, Sandro; Pallin, Dominique; Palma, Alberto; Palmer, Jody; Pan, Yibin; Panagiotopoulou, Evgenia; Panes, Boris; Panikashvili, Natalia; Panitkin, Sergey; Pantea, Dan; Panuskova, Monika; Paolone, Vittorio; Papadelis, Aras; Papadopoulou, Theodora; Paramonov, Alexander; Park, Woochun; Parker, Andy; Parodi, Fabrizio; Parsons, John; Parzefall, Ulrich; Pasqualucci, Enrico; Passaggio, Stefano; Passeri, Antonio; Pastore, Fernanda; Pastore, Francesca; Pásztor, Gabriella; Pataraia, Sophio; Patel, Nikhul; Pater, Joleen; Patricelli, Sergio; Pauly, Thilo; Pecsy, Martin; Pedraza Morales, Maria Isabel; Peleganchuk, Sergey; Peng, Haiping; Pengo, Ruggero; Penson, Alexander; Penwell, John; Perantoni, Marcelo; Perez, Kerstin; Perez Cavalcanti, Tiago; Perez Codina, Estel; Pérez García-Estañ, María Teresa; Perez Reale, Valeria; Perini, Laura; Pernegger, Heinz; Perrino, Roberto; Perrodo, Pascal; Persembe, Seda; Perus, Antoine; Peshekhonov, Vladimir; Peters, Krisztian; Petersen, Brian; Petersen, Jorgen; Petersen, Troels; Petit, Elisabeth; Petridis, Andreas; Petridou, Chariclia; Petrolo, Emilio; Petrucci, Fabrizio; Petschull, Dennis; Petteni, Michele; Pezoa, Raquel; Phan, Anna; Phillips, Peter William; Piacquadio, Giacinto; Piccaro, Elisa; Piccinini, Maurizio; Piec, Sebastian Marcin; Piegaia, Ricardo; Pignotti, David; Pilcher, James; Pilkington, Andrew; Pina, João Antonio; Pinamonti, Michele; Pinder, Alex; Pinfold, James; Ping, Jialun; Pinto, Belmiro; Pirotte, Olivier; Pizio, Caterina; Plamondon, Mathieu; Pleier, Marc-Andre; Pleskach, Anatoly; Poblaguev, Andrei; Poddar, Sahill; Podlyski, Fabrice; Poggioli, Luc; Poghosyan, Tatevik; Pohl, Martin; Polci, Francesco; Polesello, Giacomo; Policicchio, Antonio; Polini, Alessandro; Poll, James; Polychronakos, Venetios; Pomarede, Daniel Marc; Pomeroy, Daniel; Pommès, Kathy; Pontecorvo, Ludovico; Pope, Bernard; Popeneciu, Gabriel Alexandru; Popovic, Dragan; Poppleton, Alan; Portell Bueso, Xavier; Posch, Christoph; Pospelov, Guennady; Pospisil, Stanislav; Potrap, Igor; Potter, Christina; Potter, Christopher; 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Salzburger, Andreas; Sampsonidis, Dimitrios; Samset, Björn Hallvard; Sanchez, Arturo; Sandaker, Heidi; Sander, Heinz Georg; Sanders, Michiel; Sandhoff, Marisa; Sandoval, Tanya; Sandoval, Carlos; Sandstroem, Rikard; Sandvoss, Stephan; Sankey, Dave; Sansoni, Andrea; Santamarina Rios, Cibran; Santoni, Claudio; Santonico, Rinaldo; Santos, Helena; Saraiva, João; Sarangi, Tapas; Sarkisyan-Grinbaum, Edward; Sarri, Francesca; Sartisohn, Georg; Sasaki, Osamu; Sasao, Noboru; Satsounkevitch, Igor; Sauvage, Gilles; Sauvan, Emmanuel; Sauvan, Jean-Baptiste; Savard, Pierre; Savinov, Vladimir; Savu, Dan Octavian; Sawyer, Lee; Saxon, David; Says, Louis-Pierre; Sbarra, Carla; Sbrizzi, Antonio; Scallon, Olivia; Scannicchio, Diana; Scarcella, Mark; Schaarschmidt, Jana; Schacht, Peter; Schäfer, Uli; Schaepe, Steffen; Schaetzel, Sebastian; Schaffer, Arthur; Schaile, Dorothee; Schamberger, R~Dean; Schamov, Andrey; Scharf, Veit; Schegelsky, Valery; Scheirich, Daniel; Schernau, Michael; Scherzer, Max; Schiavi, Carlo; 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Smirnova, Oxana; Smith, Ben Campbell; Smith, Douglas; Smith, Kenway; Smizanska, Maria; Smolek, Karel; Snesarev, Andrei; Snow, Steve; Snow, Joel; Snuverink, Jochem; Snyder, Scott; Soares, Mara; Sobie, Randall; Sodomka, Jaromir; Soffer, Abner; Solans, Carlos; Solar, Michael; Solc, Jaroslav; Soldatov, Evgeny; Soldevila, Urmila; Solfaroli Camillocci, Elena; Solodkov, Alexander; Solovyanov, Oleg; Soni, Nitesh; Sopko, Vit; Sopko, Bruno; Sosebee, Mark; Soualah, Rachik; Soukharev, Andrey; Spagnolo, Stefania; Spanò, Francesco; Spighi, Roberto; Spigo, Giancarlo; Spila, Federico; Spiwoks, Ralf; Spousta, Martin; Spreitzer, Teresa; Spurlock, Barry; St Denis, Richard Dante; Stahl, Thorsten; Stahlman, Jonathan; Stamen, Rainer; Stanecka, Ewa; Stanek, Robert; Stanescu, Cristian; Stapnes, Steinar; Starchenko, Evgeny; Stark, Jan; Staroba, Pavel; Starovoitov, Pavel; Staude, Arnold; Stavina, Pavel; Stavropoulos, Georgios; Steele, Genevieve; Steinbach, Peter; Steinberg, Peter; Stekl, Ivan; Stelzer, Bernd; Stelzer, Harald Joerg; Stelzer-Chilton, Oliver; Stenzel, Hasko; Stern, Sebastian; Stevenson, Kyle; Stewart, Graeme; Stillings, Jan Andre; Stockton, Mark; Stoerig, Kathrin; Stoicea, Gabriel; Stonjek, Stefan; Strachota, Pavel; Stradling, Alden; Straessner, Arno; Strandberg, Jonas; Strandberg, Sara; Strandlie, Are; Strang, Michael; Strauss, Emanuel; Strauss, Michael; Strizenec, Pavol; Ströhmer, Raimund; Strom, David; Strong, John; Stroynowski, Ryszard; Strube, Jan; Stugu, Bjarne; Stumer, Iuliu; Stupak, John; Sturm, Philipp; Styles, Nicholas Adam; Soh, Dart-yin; Su, Dong; Subramania, Halasya Siva; Succurro, Antonella; Sugaya, Yorihito; Sugimoto, Takuya; Suhr, Chad; Suita, Koichi; Suk, Michal; Sulin, Vladimir; Sultansoy, Saleh; Sumida, Toshi; Sun, Xiaohu; Sundermann, Jan Erik; Suruliz, Kerim; Sushkov, Serge; Susinno, Giancarlo; Sutton, Mark; Suzuki, Yu; Suzuki, Yuta; Svatos, Michal; Sviridov, Yuri; Swedish, Stephen; Sykora, Ivan; Sykora, Tomas; Szeless, Balazs; Sánchez, Javier; Ta, Duc; Tackmann, Kerstin; Taffard, Anyes; 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Wulf, Evan; Wunstorf, Renate; Wynne, Benjamin; Xella, Stefania; Xiao, Meng; Xie, Song; Xie, Yigang; Xu, Chao; Xu, Da; Xu, Guofa; Yabsley, Bruce; Yacoob, Sahal; Yamada, Miho; Yamaguchi, Hiroshi; Yamamoto, Akira; Yamamoto, Kyoko; Yamamoto, Shimpei; Yamamura, Taiki; Yamanaka, Takashi; Yamaoka, Jared; Yamazaki, Takayuki; Yamazaki, Yuji; Yan, Zhen; Yang, Haijun; Yang, Un-Ki; Yang, Yi; Yang, Yi; Yang, Zhaoyu; Yanush, Serguei; Yao, Yushu; Yasu, Yoshiji; Ybeles Smit, Gabriel Valentijn; Ye, Jingbo; Ye, Shuwei; Yilmaz, Metin; Yoosoofmiya, Reza; Yorita, Kohei; Yoshida, Riktura; Young, Charles; Youssef, Saul; Yu, Dantong; Yu, Jaehoon; Yu, Jie; Yuan, Li; Yurkewicz, Adam; Zabinski, Bartlomiej; Zaets, Vassilli; Zaidan, Remi; Zaitsev, Alexander; Zajacova, Zuzana; Zanello, Lucia; Zarzhitsky, Pavel; Zaytsev, Alexander; Zeitnitz, Christian; Zeller, Michael; Zeman, Martin; Zemla, Andrzej; Zendler, Carolin; Zenin, Oleg; Ženiš, Tibor; Zinonos, Zinonas; Zenz, Seth; Zerwas, Dirk; Zevi della Porta, Giovanni; Zhan, Zhichao; Zhang, Dongliang; Zhang, Huaqiao; Zhang, Jinlong; Zhang, Xueyao; Zhang, Zhiqing; Zhao, Long; Zhao, Tianchi; Zhao, Zhengguo; Zhemchugov, Alexey; Zheng, Shuchen; Zhong, Jiahang; Zhou, Bing; Zhou, Ning; Zhou, Yue; Zhu, Cheng Guang; Zhu, Hongbo; Zhu, Junjie; Zhu, Yingchun; Zhuang, Xuai; Zhuravlov, Vadym; Zieminska, Daria; Zimmermann, Robert; Zimmermann, Simone; Zimmermann, Stephanie; Ziolkowski, Michael; Zitoun, Robert; Živković, Lidija; Zmouchko, Viatcheslav; Zobernig, Georg; Zoccoli, Antonio; Zolnierowski, Yves; Zsenei, Andras; zur Nedden, Martin; Zutshi, Vishnu; Zwalinski, Lukasz

    2012-01-01

    This paper presents a measurement of the ordering of charged hadrons in the azimuthal angle relative to the beam axis in high-energy proton-proton collisions at the Large Hadron Collider (LHC). A spectral analysis of correlations between longitudinal and transverse components of the momentum of the charged hadrons, driven by the search for phenomena related to the structure of the QCD field, is performed. Data were recorded with the ATLAS detector at centre-of-mass energies of $\\sqrt{s}$ = 900 GeV and $\\sqrt{s}$ = 7 TeV. The correlations measured in a phase space region dominated by low-pT particles are not well described by conventional models of hadron production. The measured spectra show features consistent with the fragmentation of a QCD string represented by a helix-like ordered gluon chain.

  20. Spin Polarized Photons from Axially Charged Plasma at Weak Coupling: Complete Leading Order

    CERN Document Server

    Mamo, Kiminad A

    2015-01-01

    In the presence of (approximately conserved) axial charge in the QCD plasma at finite temperature, the emitted photons are spin-aligned, which is a unique P- and CP-odd signature of axial charge in the photon emission observables. We compute this "P-odd photon emission rate" in weak coupling regime at high temperature limit to complete leading order in the QCD coupling constant: the leading log as well as the constant under the log. As in the P-even total emission rate in the literature, the computation of P-odd emission rate at leading order consists of three parts: 1) Compton and Pair Annihilation processes with hard momentum exchange, 2) soft t- and u-channel contributions with Hard Thermal Loop re-summation, 3) Landau-Pomeranchuk-Migdal (LPM) re-summation of collinear Bremstrahlung and Pair Annihilation. We present analytical and numerical evaluations of these contributions to our P-odd photon emission rate observable.

  1. Charge ordering and superconductivity in {alpha}-(BEDT-TTF){sub 2}MHg(SCN){sub 4}.

    Energy Technology Data Exchange (ETDEWEB)

    Dressel, M.; Drichko, N.; Salameh, B.; Thoms, J.; Schlueter, J.; Merino, J.; Materials Science Division; Univ. Stuttgart; Ioffe Physico-Technical Inst.; Max-Planck-Inst. fur Festkorperforschung

    2002-11-01

    In the optical spectra of the non-superconducting salt {alpha}-(BEDT-TTF){sub 2}KHg(SCN){sub 4}4 a strong feature appears at frequencies of about 200 cm{sup -1} and temperatures below 200 K which indicates the opening of a pseudogap. This is in contrast to the superconducting {alpha}-(BEDT-TTF){sub 2}NH{sub 4}Hg(SCN){sub 4} which exhibits metallic-like optical properties down to 2 K. Based on exact diagonalisation calculations of the optical conductivity on an extended Hubbard model at quarter-filling we argue that the proximity of these salts to a charge ordering transition is responsible for the observed pseudogap. Our proposed scenario suggests that the different ground states, including superconductivity, are a consequence of the fluctuations associated with short range charge ordering which builds up close to the quantum phase transition.

  2. Fourth-order master equation for a charged harmonic oscillator coupled to an electromagnetic field

    Science.gov (United States)

    Kurt, Arzu; Eryigit, Resul

    Using Krylov averaging method, we have derived a fourth-order master equation for a charged harmonic oscillator weakly coupled to an electromagnetic field. Interaction is assumed to be of velocity coupling type which also takes into account the diagmagnetic term. Exact analytical expressions have been obtained for the second, the third and the fourth-order corrections to the diffusion and the drift terms of the master equation. We examined the validity range of the second order master equation in terms of the coupling constant and the bath cutoff frequency and found that for the most values of those parameters, the contribution from the third and the fourth order terms have opposite signs and cancel each other. Inclusion of the third and the fourth-order terms is found to not change the structure of the master equation. Bolu, Turkey.

  3. Fourth-order master equation for a charged harmonic oscillator interacting with the electromagnetic field

    Energy Technology Data Exchange (ETDEWEB)

    Kurt, Arzu; Eryigit, Resul, E-mail: resul@ibu.edu.tr

    2015-12-18

    The master equation for a charged harmonic oscillator coupled to an electromagnetic reservoir is investigated up to fourth order in the interaction strength by using Krylov averaging method. The interaction is in the velocity-coupling form and includes a diamagnetic term. Exact analytical expressions for the second-, the third-, and the fourth-order contributions to mass renormalization, decay constant, normal and anomalous diffusion coefficients are obtained for the blackbody type environment. It is found that, generally, the third- and the fourth-order contributions have opposite signs when their magnitudes are comparable to that of the second-order one. - Highlights: • Exact analytical expressions for up to the fourth-order master equation are obtained. • High and low temperature limits of anomalous diffusion coefficients are elucidated. • Convergence range of the oscillator and the bath parameters discussed.

  4. Diffraction pattern by nanometric thin films under illumination of an orbital angular momentum beam with integer topological charge

    Science.gov (United States)

    Mendoza, J. H.; Díaz, C. F.; Acevedo, C. H.; Torres, Y.

    2016-02-01

    The orbital angular momentum of light has a big contribution in many engineering applications like optical communications, because this physical property allows eigenstates characteristic of the wavefront rotation when the beam is propagated. The nature of these eigenstates allows that information can be encoded and gives immunity to electromagnetic interference, allowing an increase of bandwidth, cadence and capacity of the communication channel. This work shown the methodology using nanometric thin films like Titanium based (TiO2) grown over strontium titanate (SrTiO3) support, to distinguish and discriminate a well- defined integer value of the topological charge of an OAM beam.

  5. Magnetic and magnetoresistive properties of half-metallic ferromagnetic and charge ordered modified ferromagnetic manganite nanoparticles

    Science.gov (United States)

    Das, Kalipada; Das, I.

    2017-03-01

    In our present study, we address in detail magnetic and magneto-transport properties of well known half metallic La0.67Sr0.33MnO3 (LSMO) and charge order suppressed ferromagnetic La0.48Ca0.52MnO3 (LCMO) nanoparticles. The average particle size for LSMO and LCMO is ˜20 nm and ˜25 nm, respectively. With respect to their magnetic properties, both compounds exhibit ferromagnetic behavior, whereas they markedly differ in their magneto-transport characteristics. The magnetoresistive properties of LSMO nanoparticles indicate low field magnetoresistance and tendency for saturation at higher field values. In addition to the sharp low field magnetoresistance, we have achieved significantly large magnetoresistance at higher values of external magnetic field for the ferromagnetic LCMO nanoparticles. To address such anomalous behavior in these two different classes of ferromagnetic materials, we introduce the re-entrant core-shell type structure formation in charge ordered nanoparticles (LCMO) when charge ordering is completely suppressed.

  6. Atomistic simulation of charge effects: From tunable thin film growth to isolation of surface states with spin-orbit coupling

    Science.gov (United States)

    Ming, Wenmei

    This dissertation revitalizes the importance of surface charge effects in semiconductor nanostructures, in particular in the context of thin film growth and exotic electronic structures under delicate spin-orbit coupling. A combination of simulation techniques, including density functional theory calculation, kinetic Monte Carlo method, nonequilibrium Green's function method, and tight binding method, were employed to reveal the underlying physical mechanisms of four topics: (1) Effects of Li doping on H-diffusion in MgH 2 for hydrogen storage. It addresses both the effect of Fermi level tuning by charged dopant and the effect of dopant-defect interaction, and the latter was largely neglected in previous works; (2) Tuning nucleation density of the metal island with charge doping of the graphene substrate. It is the first time that the surface charge doping effect is proposed and studied as an effective approach to tune the kinetics of island nucleation at the early stage of thin film growth; (3) Complete isolation of Rashba surface states on the saturated semiconductor surface. It shows that the naturally saturated semiconductor surface of InSe(0001) with Au single layer film provides a mechanism for the formation of Rashba states with large spin splitting; it opens up an innovative route to obtaining ideal Rashba states without the overwhelming bulk spin-degenerate carriers in spin-dependent transport; (4) Formation of large band gap quantum spin Hall state on Si surface. This study reveals the importance of atomic orbital composition in the formation of a topological insulator, and shows promisingly the possible integration of topological insulator technology into Si-based modern electronic devices.

  7. Canonical Angles In A Compact Binary Star System With Spinning Components: Approximative Solution Through Next-To-Leading-Order Spin-Orbit Interaction for Circular Orbits

    CERN Document Server

    Tessmer, Manuel; Schäfer, Gerhard

    2013-01-01

    This publication will deal with an explicit determination of the time evolution of the spin orientation axes and the evolution of the orbital phase in the case of circular orbits under next-to-leading order spin-orbit interactions. We modify the method of Schneider and Cui proposed in ["Theoreme \\"uber Bewegungsintegrale und ihre Anwendungen in Bahntheorien", Verlag der Bayerischen Akademie der Wissenschaften, volume 212, 2005.] to iteratively remove oscillatory terms in the equations of motion for different masses that were not present in the case of equal masses. Our smallness parameter is chosen to be the difference of the symmetric mass ratio to the value 1/4. Before the first Lie transformation, the set of conserved quantities consists of the total angular momentum, the amplitudes of the orbital angular momentum and of the spins, $L, S_1,$ and $S_2$. In contrary, the magnitude of the total spin $S=|S_1+S_2|$ is not conserved and we wish to shift its non-conservation to higher orders of the smallness para...

  8. Surface enhanced Raman scattering, electronic spectrum, natural bond orbital, and Mulliken charge distribution in the normal modes of diethyldithiocarbamate copper (II) complex, [Cu(DDTC)2].

    Science.gov (United States)

    Téllez Soto, C A; Costa, A C; Ramos, J M; Vieira, L S; Rost, N C V; Versiane, O; Rangel, J L; Mondragón, M A; Raniero, L; Martin, A A

    2013-12-01

    Surface-enhanced Raman scattering (SERS) was used to study the interactions of the normal modes of the diethyldithiocarbamate copper (II) complex, [Cu(DDTC)2] on nano-structured mixture silver-gold surfaces and on silver surfaces. The electronic spectrum of this complex was measured and the charge transfer bands were assigned through the TD-PBE1PBE procedure. Natural bond orbital (NBO) were also carried out to study the Cu(II) hybridation leading to the square planar geometry of the framework of the [Cu(DDTC)2] complex, and to study which are the donor NBO and the acceptor NBO in meaningful charge transfer through the Second Order Perturbation Theory Analysis of the Fox Matrix in NBO basis. To see the electronic dispersion, the Mulliken electronic charges (MAC) were calculated for each normal mode and correlated with the SERS effect. Full assignment of the SERS spectra was also supported by carefully analysis of the distorted geometries generated by the normal modes.

  9. Metal-Insulator Transition Associated with [0110] Charge Ordering in (EDO-TTF)_2X

    Science.gov (United States)

    Drozdova, O.; Tanner, D. B.; Yakushi, K.; Ota, A.; Yamochi, H.; Saito, G.

    2002-03-01

    Optical (polarized infrared-visible reflectance and Raman) spectra of (EDO-TTF)_2X (X= PF_6, T_MI= 280 K; AsF_6, T_MI= 268 K) have been measured at temperatures above and below T_MI. From the frequencies of three charge-sensitive C=C stretching modes of EDO-TTF, the molecular charge was estimated as uniform +0.5 split below T_MI to (0, +1). In the electronic spectra along the stack, the main conductivity peak vanishes and instead, two charge transfer bands CT1 (4500 cm-1) and CT2 (11150 cm-1) appear corresponding to D^0D^+...D^+D^0 and D^+D^+...D^2+D^0 processes, respectively. For the first time, the electron-molecular vibration (EMV) coupling between two C=C modes of D^+ and CT2 was observed in the polarized Raman spectra. The optical data point out the importance of the EMV coupling in the formation of the [0110] charge-ordering pattern.

  10. Use of density functional theory orbitals in the GVVPT2 variant of second-order multistate multireference perturbation theory.

    Science.gov (United States)

    Hoffmann, Mark R; Helgaker, Trygve

    2015-03-01

    A new variation of the second-order generalized van Vleck perturbation theory (GVVPT2) for molecular electronic structure is suggested. In contrast to the established procedure, in which CASSCF or MCSCF orbitals are first obtained and subsequently used to define a many-electron model (or reference) space, the use of an orbital space obtained from the local density approximation (LDA) variant of density functional theory is considered. Through a final, noniterative diagonalization of an average Fock matrix within orbital subspaces, quasicanonical orbitals that are otherwise indistinguishable from quasicanonical orbitals obtained from a CASSCF or MCSCF calculation are obtained. Consequently, all advantages of the GVVPT2 method are retained, including use of macroconfigurations to define incomplete active spaces and rigorous avoidance of intruder states. The suggested variant is vetted on three well-known model problems: the symmetric stretching of the O-H bonds in water, the dissociation of N2, and the stretching of ground and excited states C2 to more than twice the equilibrium bond length of the ground state. It is observed that the LDA-based GVVPT2 calculations yield good results, of comparable quality to conventional CASSCF-based calculations. This is true even for the C2 model problem, in which the orbital space for each state was defined by the LDA orbitals. These results suggest that GVVPT2 can be applied to much larger problems than previously accessible.

  11. A polarizable force-field model for quantum-mechanical-molecular-mechanical Hamiltonian using expansion of point charges into orbitals.

    Science.gov (United States)

    Biswas, P K; Gogonea, Valentin

    2008-10-21

    We present an ab initio polarizable representation of classical molecular mechanics (MM) atoms by employing an angular momentum-based expansion scheme of the point charges into partial wave orbitals. The charge density represented by these orbitals can be fully polarized, and for hybrid quantum-mechanical-molecular-mechanical (QM/MM) calculations, mutual polarization within the QM/MM Hamiltonian can be obtained. We present the mathematical formulation and the analytical expressions for the energy and forces pertaining to the method. We further develop a variational scheme to appropriately determine the expansion coefficients and then validate the method by considering polarizations of ions by the QM system employing the hybrid GROMACS-CPMD QM/MM program. Finally, we present a simpler prescription for adding isotropic polarizability to MM atoms in a QM/MM simulation. Employing this simpler scheme, we present QM/MM energy minimization results for the classic case of a water dimer and a hydrogen sulfide dimer. Also, we present single-point QM/MM results with and without the polarization to study the change in the ionization potential of tetrahydrobiopterin (BH(4)) in water and the change in the interaction energy of solvated BH(4) (described by MM) with the P(450) heme described by QM. The model can be employed for the development of an extensive classical polarizable force-field.

  12. Coordinated orbit-tracking control of second-order non-linear agents with directed communication topologies

    Science.gov (United States)

    Chen, Y.-Y.; Zhang, Y.; Liu, C.-L.; Wei, P.

    2016-12-01

    This paper deals with two-dimensional and three-dimensional cooperative control of multiple agents formation tracking a set of given closed orbits, where each agent has intrinsic second-order non-linear dynamics and the communication topology among agents is directed. By using our previous curve extension method, the cooperative control system can be regarded as a cascade system composed of the orbit-tracking subsystem and the formation subsystem with the orbit-tracking error as input. A novel solution is established by separatively designing the orbit-tracking control law and the formation control protocol ignoring the perturbation at first and then applying input-to-state stability theory to analyse the asymptotic stability of the cascade system. It is shown that the closed-loop system is asymptotic stability if the directed communication topology contains a directed spanning tree. The effectiveness of the analytical results is verified by numerical simulations.

  13. High-order harmonics generated from single and multiple molecular orbits in mid-infrared laser fields

    Directory of Open Access Journals (Sweden)

    ZHANG Jingtao

    2015-08-01

    Full Text Available High-order harmonics generated from aligned molecules are studied by a nonperturbative QED theory and the effect of the multiple molecular orbits is included.The harmonic spectra generated from single molecular orbit exhibit an interference minimum which is induced by the molecular structure.The location of the spectral minimum shifts with the laser intensity in long laser pulses,but is fixed in ultrashort laser pulses.This difference is owed to the quiver motion of the electron in the laser pulses.The maximal shift of the spectral minimum equals to the increment of the ponderomotive energy and depends linearly on the laser intensity.The interference between the harmonics generated from multiple molecular orbits has two principal effects:one is obscuring the deep minima in the overall harmonic spectrum,the other is manifesting the phase jump in the harmonics generated from single molecular orbit.

  14. Reversed Crystal-Field Splitting and Spin-Orbital Ordering in α-Sr2CrO4

    Science.gov (United States)

    Ishikawa, Takashi; Toriyama, Tatsuya; Konishi, Takehisa; Sakurai, Hiroya; Ohta, Yukinori

    2017-03-01

    The origin of successive phase transitions observed in the layered perovskite α-Sr2CrO4 is studied by the density-functional-theory-based electronic structure calculation and mean-field analysis of the proposed low-energy effective model. We find that, despite the fact that the CrO6 octahedron is elongated along the c-axis of the crystal structure, the crystal-field level of nondegenerate 3dxy orbitals of the Cr ion is lower in energy than that of doubly degenerate 3dyz and 3dxz orbitals, giving rise to the orbital degrees of freedom in the system with a 3d2 electron configuration. We show that the higher (lower) temperature phase transition is caused by the ordering of the orbital (spin) degrees of freedom.

  15. Resonant Ultrasound studies of spin- and orbital ordering transitions in RVO3

    Science.gov (United States)

    Koehler, M.; Yan, J.-Q.; Ren, Y.; Sales, B. C.; Mandrus, D.; Keppens, V.

    2013-03-01

    RVO3 perovskites (R = rare earth) have been shown to undergo multiple spin and orbital transitions due to the Jahn-Teller active V3+ electrons. We have initiated a study of the elastic response of RVO3, (R = Dy, Gd, Ce) as well as Y1-xLaxVO3 (x = 0.05, 0.3, 1) using resonant ultrasound spectroscopy. The temperature-dependence of the elastic response is dominated by the ordering transitions, with transition temperatures that change with the size of the rare earth. For CeVO3 and LaVO3, two transitions are observed, separated by 17K and 2K, respectively. DyVO3 and Y0.95La0.05VO3 show three transitions below 220K while GdVO3 only shows one. The full elastic tensor of Y0 . 7 La0.3VO3 has also been determined from 300K to 50K, yielding the temperature dependence of the 9 orthorhombic elastic moduli. Work at ORNL was supported by the U.S. Department of Energy, Basic Energy Sciences, Materials Sciences and Engineering Division.

  16. A star role for stripes[Charge order in high-temperature superconductors in magnetic fields

    Energy Technology Data Exchange (ETDEWEB)

    Tranquada, John [Physics Department, Brookhaven National Laboratory (United States)

    2002-06-01

    New images of magnetic and charge order in copper-oxide compounds are providing important clues about the nature of high-temperature superconductors. Visual images can have a powerful impact on the viewer, and this is certainly the case when the images are atomic-scale pictures of the surface of a high-temperature copper-oxide superconductor. The unusual properties of these materials have vexed condensed-matter theorists for the last 15 years. Now a new flurry of theoretical papers has been stimulated by the latest images of a cuprate superconductor, which reveal that an applied magnetic field can induce 'stripes' of charge. The experimental results provide intriguing and important clues to the nature of these ever-surprising materials - although the theorists have still to agree on their meaning. (U.K.)

  17. Evaluation of minimum coverage size and orbital accuracy at different orbital regimes for one order of magnitude reduction of the catastrophic collision risk

    Science.gov (United States)

    Sánchez-Ortiz, Noelia; Domínguez-González, Raúl; Krag, Holger

    2015-03-01

    One of the main objectives of Space Surveillance and Tracking (SST) systems is to support space collision avoidance activities. This collision avoidance capability aims to significantly reduce the catastrophic collision risk of space objects. In particular, for the case of the future European SST, the objective is translated into a risk reduction of one order of magnitude whilst keeping a low number of false alarm events. In order to translate this aim into system requirements, an evaluation of the current catastrophic collision risk for different orbital regimes is addressed. The reduction of such risk depends on the amount of catalogued objects (coverage) and the knowledge of the associated orbits in the catalogue (accuracy). This paper presents an analysis of the impact of those two aspects in the capability to reduce the catastrophic collision risk at some orbital regimes. A reliable collision avoidance support depends on the accuracy of the predicted miss-events. The assessment of possible conjunctions is normally done by computing the estimated miss-distances between objects (which is compared with a defined distance threshold) or by computing the associated collision risk (which is compared with the corresponding accepted collision probability level). This second method is normally recommended because it takes into account the reliability of the orbits and allows reducing false alarm events. The collision risk depends on the estimated miss-distance, the object sizes and the accuracy of the two orbits at the time of event. This accuracy depends on the error of the orbits at the orbit determination epoch and the error derived from the propagation from that epoch up to the time of event. The modified DRAMA ARES (Domínguez-González et al., 2012, 2013a,b; Gelhaus et al., 2014) provides information on the expected number of encounters for a given mission and year. It also provides information on the capacity to reduce the risk of collision by means of avoidance

  18. Magnetic-field-induced charge-stripe order in the high-temperature superconductor YBa2Cu3Oy.

    Science.gov (United States)

    Wu, Tao; Mayaffre, Hadrien; Krämer, Steffen; Horvatić, Mladen; Berthier, Claude; Hardy, W N; Liang, Ruixing; Bonn, D A; Julien, Marc-Henri

    2011-09-07

    Electronic charges introduced in copper-oxide (CuO(2)) planes generate high-transition-temperature (T(c)) superconductivity but, under special circumstances, they can also order into filaments called stripes. Whether an underlying tendency towards charge order is present in all copper oxides and whether this has any relationship with superconductivity are, however, two highly controversial issues. To uncover underlying electronic order, magnetic fields strong enough to destabilize superconductivity can be used. Such experiments, including quantum oscillations in YBa(2)Cu(3)O(y) (an extremely clean copper oxide in which charge order has not until now been observed) have suggested that superconductivity competes with spin, rather than charge, order. Here we report nuclear magnetic resonance measurements showing that high magnetic fields actually induce charge order, without spin order, in the CuO(2) planes of YBa(2)Cu(3)O(y). The observed static, unidirectional, modulation of the charge density breaks translational symmetry, thus explaining quantum oscillation results, and we argue that it is most probably the same 4a-periodic modulation as in stripe-ordered copper oxides. That it develops only when superconductivity fades away and near the same 1/8 hole doping as in La(2-x)Ba(x)CuO(4) (ref. 1) suggests that charge order, although visibly pinned by CuO chains in YBa(2)Cu(3)O(y), is an intrinsic propensity of the superconducting planes of high-T(c) copper oxides.

  19. Evidence of Charge Transfer and Orbital Magnetic Moment in Multiferroic CuFeO2

    Science.gov (United States)

    Narumi, Yasuo; Nakamura, Tetsuya; Ikeno, Hidekazu; Terada, Noriki; Morioka, Takayuki; Saito, Kota; Kitazawa, Hideaki; Kindo, Koichi; Nojiri, Hiroyuki

    2016-11-01

    Soft X-ray absorption spectra (XAS) and magnetic circular dichroism (XMCD) of Fe and Cu L2,3 edges have been measured on the triangular lattice antiferromagnet CuFeO2. By applying sum rule analysis to the XMCD of Fe, the ratio of the orbital to spin magnetic moments is determined to be -0.071. Because the nominal valence of Fe in CuFeO2 was Fe3+ (3d5), the orbital magnetic moment was considered to be zero in the past. However, the present research demonstrates that the orbital magnetic moment of Fe takes a finite value and it is possibly due to Fe4+ (3d4), which is considered to be responsible for the strong magnetic anisotropy and the ferroelectricity. We compare the experimental results with the results of ab initio multiplet calculations based on the configuration interaction theory and discuss the anomalous electronic structures of Fe and Cu ions in CuFeO2.

  20. Triton charge radius to next-to-next-to-leading order in pionless effective field theory

    Science.gov (United States)

    Vanasse, Jared

    2017-02-01

    The triton point charge radius is calculated to next-to-next-to-leading order (NNLO) in pionless effective field theory ( EFT (π / )) , yielding a prediction of 1.14 ±0.19 fm (leading order), 1.59 ±0.08 fm (next-to leading order), and 1.62 ±0.03 fm (NNLO) in agreement with the current experimental extraction of 1.5978 ±0.040 fm [Angeli and Marinova, At. Data Nucl. Data Tables 99, 69 (2013)], 10.1016/j.adt.2011.12.006. The error at NNLO is due to cutoff variation (˜1 % ) within a reasonable range of calculated cutoffs and from a EFT (π / ) error estimate (˜1.5 % ). In addition new techniques are introduced to add perturbative corrections to bound- and scattering state calculations for short-range effective field theories, but with a focus on their use in EFT (π / ) .

  1. Molecular orbital (SCF-Xα-SW) theory of metal-metal charge transfer processes in minerals

    Science.gov (United States)

    Sherman, David M.

    1987-01-01

    A number of mixed valence iron oxides and silicates (e.g., magnetite, ilvaite) exhibit thermally induced electron delocalization between adjacent Fe2+ and Fe3+ ions and optically induced electronic transitions which are assigned to Fe2+→Fe3+ intervalence charge transfer.

  2. Experimental evidence of orbital order in α-B12 and γ-B28 polymorphs of elemental boron

    Science.gov (United States)

    Mondal, Swastik; van Smaalen, Sander; Parakhonskiy, Gleb; Prathapa, Siriyara Jagannatha; Noohinejad, Leila; Bykova, Elena; Dubrovinskaia, Natalia; Chernyshov, Dmitry; Dubrovinsky, Leonid

    2013-07-01

    The electron density of the α form of boron has been obtained by multipole refinement against high-resolution, single-crystal x-ray diffraction data measured on a high-quality single crystal at a temperature of 100 K. Topological properties of this density have been used to show that all chemical bonds between B12 clusters in α-B12 are formed due to one orbital on each boron atom that is oriented perpendicular to the surface of the cluster. It is shown that the same orbital order on B12 clusters persists in both α-B12 and γ-B28 polymorphs and in several dodecaboranes, despite the fact that in every case the B12 clusters participate in entirely different kinds of exocluster bonds. It is likely that the same orbital order of B12 clusters can explain bonding in other boron polymorphs and boron-rich solids.

  3. NEUDOSE: A CubeSat Mission for Dosimetry of Charged Particles and Neutrons in Low-Earth Orbit.

    Science.gov (United States)

    Hanu, A R; Barberiz, J; Bonneville, D; Byun, S H; Chen, L; Ciambella, C; Dao, E; Deshpande, V; Garnett, R; Hunter, S D; Jhirad, A; Johnston, E M; Kordic, M; Kurnell, M; Lopera, L; McFadden, M; Melnichuk, A; Nguyen, J; Otto, A; Scott, R; Wagner, D L; Wiendels, M

    2017-01-01

    During space missions, astronauts are exposed to a stream of energetic and highly ionizing radiation particles that can suppress immune system function, increase cancer risks and even induce acute radiation syndrome if the exposure is large enough. As human exploration goals shift from missions in low-Earth orbit (LEO) to long-duration interplanetary missions, radiation protection remains one of the key technological issues that must be resolved. In this work, we introduce the NEUtron DOSimetry & Exploration (NEUDOSE) CubeSat mission, which will provide new measurements of dose and space radiation quality factors to improve the accuracy of cancer risk projections for current and future space missions. The primary objective of the NEUDOSE CubeSat is to map the in situ lineal energy spectra produced by charged particles and neutrons in LEO where most of the preparatory activities for future interplanetary missions are currently taking place. To perform these measurements, the NEUDOSE CubeSat is equipped with the Charged & Neutral Particle Tissue Equivalent Proportional Counter (CNP-TEPC), an advanced radiation monitoring instrument that uses active coincidence techniques to separate the interactions of charged particles and neutrons in real time. The NEUDOSE CubeSat, currently under development at McMaster University, provides a modern approach to test the CNP-TEPC instrument directly in the unique environment of outer space while simultaneously collecting new georeferenced lineal energy spectra of the radiation environment in LEO.

  4. Conjugated iminopyridine based Azo dye derivatives with efficient charge transfer for third order nonlinearities

    Science.gov (United States)

    Kerasidou, A. P.; Khammar, F.; Iliopoulos, K.; Ayadi, A.; El-Ghayoury, A.; Zouari, N.; Mhiri, T.; Sahraoui, B.

    2014-03-01

    The third order nonlinearities of two azobenzene-iminopyridine molecular systems have been investigated employing the Z-scan technique at 532 nm, 30 ps. The objective of the work has been to study and to compare the nonlinearity of two iminopyridine based ligands substituted with one (NO2AzoIminoPy, A) and two azobenzene units ((NO2Azo)2IminoPy, B). The ligand B exhibits an extended conjugated structure and higher charge transfer within the molecule. Our results show high dependence of the nonlinearity on both the conjugation length within the molecule and on the number of the electron accepting units.

  5. Explicit high-order symplectic integrators for charged particles in general electromagnetic fields

    CERN Document Server

    Tao, Molei

    2016-01-01

    This article considers non-relativistic charged particle dynamics in both static and non-static electromagnetic fields, which are governed by nonseparable, possibly time-dependent Hamiltonians. For the first time, explicit symplectic integrators of arbitrary high-orders are constructed for accurate and efficient simulations of such mechanical systems. Performances superior to the standard non-symplectic method of Runge-Kutta are demonstrated on two examples: the first is on the confined motion of a particle in a static toroidal magnetic field used in tokamak; the second is on how time-periodic perturbations to a magnetic field inject energy into a particle via parametric resonance at a specific frequency.

  6. Lock-arm supramolecular ordering: a molecular construction set for cocrystallizing organic charge transfer complexes.

    Science.gov (United States)

    Blackburn, Anthea K; Sue, Andrew C-H; Shveyd, Alexander K; Cao, Dennis; Tayi, Alok; Narayanan, Ashwin; Rolczynski, Brian S; Szarko, Jodi M; Bozdemir, Ozgur A; Wakabayashi, Rie; Lehrman, Jessica A; Kahr, Bart; Chen, Lin X; Nassar, Majed S; Stupp, Samuel I; Stoddart, J Fraser

    2014-12-10

    Organic charge transfer cocrystals are inexpensive, modular, and solution-processable materials that are able, in some instances, to exhibit properties such as optical nonlinearity, (semi)conductivity, ferroelectricity, and magnetism. Although the properties of these cocrystals have been investigated for decades, the principal challenge that researchers face currently is to devise an efficient approach which allows for the growth of high-quality crystalline materials, in anticipation of a host of different technological applications. The research reported here introduces an innovative design, termed LASO-lock-arm supramolecular ordering-in the form of a modular approach for the development of responsive organic cocrystals. The strategy relies on the use of aromatic electronic donor and acceptor building blocks, carrying complementary rigid and flexible arms, capable of forming hydrogen bonds to amplify the cocrystallization processes. The cooperativity of charge transfer and hydrogen-bonding interactions between the building blocks leads to binary cocrystals that have alternating donors and acceptors extending in one and two dimensions sustained by an intricate network of hydrogen bonds. A variety of air-stable, mechanically robust, centimeter-long, organic charge transfer cocrystals have been grown by liquid-liquid diffusion under ambient conditions inside 72 h. These cocrystals are of considerable interest because of their remarkable size and stability and the promise they hold when it comes to fabricating the next generation of innovative electronic and photonic devices.

  7. Ferroic ordering and charge-spin-lattice order coupling in Gd doped Fe3O4 nanoparticles

    Science.gov (United States)

    Laha, Suvra; Abdelhamid, Ehab; Palihawadana Arachchige, Maheshika; Dixit, Ambesh; Lawes, Gavin; Naik, Vaman; Naik, Ratna

    Rare earth doped spinels have been extensively studied for their potential applications in magneto-optical recording and as MRI contrast agents. In the present study, we have investigated the effect of gadolinium doping (1-5 at.%) on the magnetic and dielectric properties of Fe3O4nanoparticles synthesized by the chemical co-precipitation method. The structure and morphology of the as-synthesized gadolinium doped Fe3O4(Gd-Fe3O4) nanoparticles were characterized by XRD, SEM and TEM, and the magnetic properties were measured by a Quantum Design physical property measurement system. We find that the penetration of excess Gd3+ ions into Fe3O4 spinel matrix significantly influences the average crystallite size and saturation magnetization in Gd-Fe3O4. The average crystallite size, estimated from XRD using Scherrer equation, increases with increasing Gd doping percentage and the saturation magnetization drops monotonically with excess Gd3+ ions. Interestingly, Gd- Fe3O4develops enhanced ferroelectric ordering at low temperatures. The details of the temperature dependent dielectric, ferroelectric and magnetocapacitance measurements to understand the onset of charge-spin-lattice coupling in Gd-Fe3O4 system will be presented.

  8. Charge and spin transport in nanoscopic structures with spin-orbit coupling

    Energy Technology Data Exchange (ETDEWEB)

    Reynoso, A. [Instituto Balseiro and Centro Atomico Bariloche, Comision Nacional de Energia Atomica, 8400 San Carlos de Bariloche (Argentina); Gonzalo Usaj [Instituto Balseiro and Centro Atomico Bariloche, Comision Nacional de Energia Atomica, 8400 San Carlos de Bariloche (Argentina); Balseiro, C.A. [Instituto Balseiro and Centro Atomico Bariloche, Comision Nacional de Energia Atomica, 8400 San Carlos de Bariloche (Argentina)]. E-mail: balseiro@cab.cnea.gov.ar

    2006-10-01

    During the last years there has been much interest, and theoretical discussion, about the possibility to use spin-orbit coupling to control the carriers spins in two-dimensional semiconducting heterostructures. Spin polarization at the sample edges may occur as the response of systems with strong SO-coupling to an external transport current, an effect known as spin Hall effect. Here, we show that in a 2DEG with Rashba SO-coupling, spin polarization near the sample edge can develop kinematically for low electron densities. We also discuss the effect in quantum wires where lateral confinement plays an important role.

  9. The Orbital Stability of Planets Trapped in the First-Order Mean-Motion Resonances

    CERN Document Server

    Matsumoto, Yuji; Ida, Shigeru

    2012-01-01

    Many extrasolar planetary systems containing multiple super-Earths have been discovered. N-body simulations taking into account standard type-I planetary migration suggest that protoplanets are captured into mean-motion resonant orbits near the inner disk edge at which the migration is halted. Previous N-body simulations suggested that orbital stability of the resonant systems depends on number of the captured planets. In the unstable case, through close scattering and merging between planets, non-resonant multiple systems are finally formed. In this paper, we investigate the critical number of the resonantly trapped planets beyond which orbital instability occurs after disk gas depletion. We find that when the total number of planets ($N$) is larger than the critical number ($N_{\\rm crit}$), crossing time that is a timescale of initiation of the orbital instability is similar to non-resonant cases, while the orbital instability never occurs within the orbital calculation time ($10^8$ Kepler time) for $N\\leq ...

  10. Electron-phonon coupling associated with charge-stripe order in cuprate superconductors

    Science.gov (United States)

    Tranquada, John; Reznik, D.; Pintschovius, L.; Ito, M.; Iikubo, S.; Sato, M.; Fujita, M.; Yamada, K.; Gu, G. D.

    2006-03-01

    We have used inelastic neutron scattering to study the Cu-O bond-stretching phonon in La1.875Ba0.125CuO4 and La1.48Nd0.4Sr0.12CuO4, two cuprate compounds that exhibit charge-stripe order. This is the phonon mode that one expects to be most sensitive to spatial inhomogeneity in the electronic structure of the CuO2 planes. Besides the cosine-like downward dispersion of the mode from zone center to zone boundary, we observe a dip in the dispersion and a very large energy width (> 10 meV) at q = a*/4. The dip and width gradually become smaller with increasing temperature. These evidences of a strong electron-phonon coupling (the dispersion dip and large energy width) have not been predicted by any conventional calculations. The nature of the connection with charge-stripe order will be discussed.

  11. Spiro-OMeTAD single crystals: Remarkably enhanced charge-carrier transport via mesoscale ordering

    KAUST Repository

    Shi, Dong

    2016-04-15

    We report the crystal structure and hole-transport mechanism in spiro-OMeTAD [2,2′,7,7′-tetrakis(N,N-di-p-methoxyphenyl-amine)9,9′-spirobifluorene], the dominant hole-transporting material in perovskite and solid-state dye-sensitized solar cells. Despite spiro-OMeTAD’s paramount role in such devices, its crystal structure was unknown because of highly disordered solution-processed films; the hole-transport pathways remained ill-defined and the charge carrier mobilities were low, posing a major bottleneck for advancing cell efficiencies. We devised an antisolvent crystallization strategy to grow single crystals of spiro-OMeTAD, which allowed us to experimentally elucidate its molecular packing and transport properties. Electronic structure calculations enabled us to map spiro-OMeTAD’s intermolecular charge-hopping pathways. Promisingly, single-crystal mobilities were found to exceed their thin-film counterparts by three orders of magnitude. Our findings underscore mesoscale ordering as a key strategy to achieving breakthroughs in hole-transport material engineering of solar cells.

  12. Polar Nanodomains and Giant Converse Magnetoelectric Effect in Charge-Ordered Fe2OBO3

    Science.gov (United States)

    Yang, Huaixin; Tian, Huanfang; Song, Yuanjun; Qin, Yuanbin; Zhao, Yonggang; Ma, Chao; Li, Jianqi

    2012-02-01

    Charge ordering (CO) is considered to be an important issue that leads to metal-insulator transitions in numerous materials and also shows possible correlations to many notable physical phenomena, such as colossal magnetoresistance, superconductivity and multiferroics. In recent investigations, oxyborate Fe2OBO3 has been found to show certain structural and physical features in connection with a continuous CO transition [1, 2]. By using In-situ TEM technique, we revealed that the charge-ordering transition characterized by an incommensurate modulation could evidently result in remarkable polar nanodomains at low temperatures. This kind of nanodomain could play a critical role in triggering a high dielectric constant and notable dielectric dispersion as observed in Fe2OBO3. Moreover, measurements of the magnetoelectric coupling under electrical field demonstrate the existence of giant electrically induced changes in magnetization around the magnetic transition [1, 2]. 1.Y. J. Song et al., Phys. Rev. B 81, 020101(R) (2010). 2.H. X. Yang et al., Phys. Rev. Lett. 106, (2011) 016406.

  13. Hill Problem Analytical Theory to the Order Four: Application to the Computation of Frozen Orbits around Planetary Satellites

    Directory of Open Access Journals (Sweden)

    Martin Lara

    2009-01-01

    Full Text Available Frozen orbits of the Hill problem are determined in the double-averaged problem, where short and long-period terms are removed by means of Lie transforms. Due to the perturbation method we use, the initial conditions of corresponding quasi-periodic solutions in the nonaveraged problem are computed straightforwardly. Moreover, the method provides the explicit equations of the transformation that connects the averaged and nonaveraged models. A fourth-order analytical theory is necessary for the accurate computation of quasi-periodic frozen orbits.

  14. Charge transfer and polarization for chloride ions bound in ClC transport proteins: natural bond orbital and energy decomposition analyses.

    Science.gov (United States)

    Church, Jonathan; Pezeshki, Soroosh; Davis, Christal; Lin, Hai

    2013-12-19

    ClC transport proteins show a distinct "broken-helix" architecture, in which certain α-helices are oriented with their N-terminal ends pointed toward the binding sites where the chloride ions are held extensively by the backbone amide nitrogen atoms from the helices. To understand the effectiveness of such binding structures, we carried out natural bond orbital analysis and energy decomposition analysis employing truncated active-site model systems for the bound chloride ions along the translocation pore of the EcClC proteins. Our results indicated that the chloride ions are stabilized in such a binding environment by electrostatic, polarization, and charge-transfer interactions with the backbone and a few side chains. Up to ~25% of the formal charges of the chloride ions were found smeared out to the surroundings primarily via charge transfer from the chloride's lone pair n(Cl) orbitals to the protein's antibonding σ*(N-H) or σ*(O-H) orbitals; those σ* orbitals are localized at the polar N-H and O-H bonds in the chloride's first solvation shells formed by the backbone amide groups and the side chains of residues Ser107, Arg147, Glu148, and Tyr445. Polarizations by the chloride ions were dominated by the redistribution of charge densities among the π orbitals and lone pair orbitals of the protein atoms, in particular the atoms of the backbone peptide links and of the side chains of Arg147, Glu148, and Tyr445. The substantial amounts of electron density involved in charge transfer and in polarization were consistent with the large energetic contributions by the two processes revealed by the energy decomposition analysis. The significant polarization and charge-transfer effects may have impacts on the mechanisms and dynamics of the chloride transport by the ClC proteins.

  15. Optimization of the Orbiting Wide-Angle Light Collectors (OWL) Mission for Charged-Particle and Neutrino Astronomy

    Science.gov (United States)

    Krizmanic, John F.; Mitchell, John W.; Streitmatter, Robert E.

    2013-01-01

    OWL [1] uses the Earth's atmosphere as a vast calorimeter to fully enable the emerging field of charged-particle astronomy with high-statistics measurements of ultra-high-energy cosmic rays (UHECR) and a search for sources of UHE neutrinos and photons. Confirmation of the Greisen-Zatsepin-Kuzmin (GZK) suppression above approx. 4 x 10(exp 19) eV suggests that most UHECR originate in astrophysical objects. Higher energy particles must come from sources within about 100 Mpc and are deflected by approx. 1 degree by predicted intergalactic/galactic magnetic fields. The Pierre Auger Array, Telescope Array and the future JEM-EUSO ISS mission will open charged-particle astronomy, but much greater exposure will be required to fully identify and measure the spectra of individual sources. OWL uses two large telescopes with 3 m optical apertures and 45 degree FOV in near-equatorial orbits. Simulations of a five-year OWL mission indicate approx. 10(exp 6) sq km/ sr/ yr of exposure with full aperture at approx. 6 x 10(exp 19) eV. Observations at different altitudes and spacecraft separations optimize sensitivity to UHECRs and neutrinos. OWL's stereo event reconstruction is nearly independent of track inclination and very tolerant of atmospheric conditions. An optional monocular mode gives increased reliability and can increase the instantaneous aperture. OWL can fully reconstruct horizontal and upward-moving showers and so has high sensitivity to UHE neutrinos. New capabilities in inflatable structures optics and silicon photomultipliers can greatly increase photon sensitivity, reducing the energy threshold for n detection or increasing viewed area using a higher orbit. Design trades between the original and optimized OWL missions and the enhanced science capabilities are described.

  16. On Laplace-Runge-Lenz Vector as Symmetry Breaking order parameter in Kepler Orbit and Goldstone Boson

    CERN Document Server

    Amiri, Manouchehr

    2014-01-01

    We introduce a type of symmetry breaking and associated order parameter in connection with Laplace-Runge-Lenz vector of Kepler orbit through an extended spatial dimension and Ensemble view. By implementation of a small extra spatial dimension and embedded infinitesimal toral manifold, it has been shown that emerging of LRL vector under SO(4)symmetry is in analogy with a variety of explicit and spontaneous symmetry breaking situations and related Goldstone bosons such as phonons and spin waves. A theorem introduced to generalize this concept of breaking symmetry. The diffeomorphism of circular orbit(geodesic)to elliptic one proved to be equivalent with a covariant derivative and related parallel displacement in this extended four dimensional spatial space.Respect to ensemble definition this diffeomorphism breaks the O(2) symmetry of initial orbit and Hamiltonian to Z2 resulting in broken generators in quotient space and associated Goldstone boson as perturbing Hamiltonian term leading to a perpetual circular m...

  17. Interplay between Magnetism, Superconductivity, and Orbital Order in 5-Pocket Model for Iron-Based Superconductors: Parquet Renormalization Group Study.

    Science.gov (United States)

    Classen, Laura; Xing, Rui-Qi; Khodas, Maxim; Chubukov, Andrey V

    2017-01-20

    We report the results of the parquet renormalization group (RG) analysis of the phase diagram of the most general 5-pocket model for Fe-based superconductors. We use as an input the orbital structure of excitations near the five pockets made out of d_{xz}, d_{yz}, and d_{xy} orbitals and argue that there are 40 different interactions between low-energy fermions in the orbital basis. All interactions flow under the RG, as one progressively integrates out fermions with higher energies. We find that the low-energy behavior is amazingly simple, despite the large number of interactions. Namely, at low energies the full 5-pocket model effectively reduces either to a 3-pocket model made of one d_{xy} hole pocket and two electron pockets or a 4-pocket model made of two d_{xz}/d_{yz} hole pockets and two electron pockets. The leading instability in the effective 4-pocket model is a spontaneous orbital (nematic) order, followed by s^{+-} superconductivity. In the effective 3-pocket model, orbital fluctuations are weaker, and the system develops either s^{+-} superconductivity or a stripe spin-density wave. In the latter case, nematicity is induced by composite spin fluctuations.

  18. Optimization of the Orbiting Wide-angle Light Collectors (OWL) Mission for Charged-Particle and Neutrino Astronomy

    CERN Document Server

    Krizmanic, John F; Streitmatter, Robert E

    2013-01-01

    OWL uses the Earth's atmosphere as a vast calorimeter to fully enable the emerging field of charged-particle astronomy with high-statistics measurements of ultra-high-energy cosmic rays (UHECR) and a search for sources of UHE neutrinos and photons. Confirmation of the Greisen-Zatsepin-Kuzmin (GZK) suppression above ~4 x 10^19 eV suggests that most UHECR originate in astrophysical objects. Higher energy particles must come from sources within about 100 Mpc and are deflected by ~1 degree by predicted intergalactic/galactic magnetic fields. The Pierre Auger Array, Telescope Array and the future JEM-EUSO ISS mission will open charged-particle astronomy, but much greater exposure will be required to fully identify and measure the spectra of individual sources. OWL uses two large telescopes with 3 m optical apertures and 45 degree FOV in near-equatorial orbits. Simulations of a five-year OWL mission indicate ~10^6 km^2 sr yr of exposure with full aperture at ~6 x 10^19 eV. Observations at different altitudes and sp...

  19. Spin-orbit-coupling induced torque in ballistic domain walls: Equivalence of charge-pumping and nonequilibrium magnetization formalisms

    Science.gov (United States)

    Yuan, Zhe; Kelly, Paul J.

    2016-06-01

    To study the effect of spin-orbit coupling (SOC) on spin-transfer torque in magnetic materials, we have implemented two theoretical formalisms that can accommodate SOC. Using the "charge-pumping" formalism, we find two contributions to the out-of-plane spin-transfer torque parameter β in ballistic Ni domain walls (DWs). For short DWs, the nonadiabatic reflection of conduction electrons caused by the rapid spatial variation of the exchange potential results in an out-of-plane torque that increases rapidly with decreasing DW length. For long DWs, the Fermi level conduction channel anisotropy that gives rise to an intrinsic DW resistance in the presence of SOC leads to a linear dependence of β on the DW length. To understand this counterintuitive divergence of β in the long DW limit, we use the "nonequilibrium magnetization" formalism to examine the spatially resolved spin-transfer torque. The SOC-induced out-of-plane torque in ballistic DWs is found to be quantitatively consistent with the values obtained using the charge-pumping calculations, indicating the equivalence of the two theoretical methods.

  20. Adsorption of insulin peptide on charged single-walled carbon nanotubes: significant role of ordered water molecules.

    Science.gov (United States)

    Shen, Jia-Wei; Wu, Tao; Wang, Qi; Kang, Yu; Chen, Xin

    2009-06-02

    Ordered hydration shells: The more ordered hydration shells outside the charged CNT surfaces prevent more compact adsorption of the peptide in the charged CNT systems [picture: see text], but peptide binding strengths on the charged CNT surfaces are stronger due to the electrostatic interaction.Studies of adsorption dynamics and stability for peptides/proteins on single-walled carbon nanotubes (SWNTs) are of great importance for a better understanding of the properties and nature of nanotube-based biosystems. Herein, the dynamics and mechanism of the adsorption of the insulin chain B peptide on different charged SWNTs are investigated by explicit solvent molecular dynamics simulations. The results show that all types of surfaces effectively attract the model peptide. Water molecules play a significant role in peptide adsorption on the surfaces of charged carbon nanotubes (CNTs). Compared to peptide adsorption on neutral CNT surfaces, the more ordered hydration shells outside the tube prevent more compact adsorption of the peptide in charged CNT systems. This shield effect leads to a smaller conformational change and van der Waals interaction between the peptide and surfaces, but peptide binding strengths on charged CNT surfaces are stronger than those on the neutral CNT surface due to the strong electrostatic interaction. The result of these simulations implies the possibility of improving the binding strength of peptides/proteins on CNT surfaces, as well as keeping the integrity of the peptide/protein conformation in peptide/protein-CNT complexes by charging the CNTs.

  1. Superconductivity and charge order in 1/8 doped LBCO probed by proton-induced disorder

    Science.gov (United States)

    Leroux, Maxime; Mishra, Vivek; Claus, Helmut; Welp, Ulrich; Kayani, Asghar; Islam, Zahirul; Gu, Genda; Kwok, Wai-Kwong

    2015-03-01

    The question of how charge order coexists or competes with superconductivity is a subject of intense and active research, as its resolution could be key in explaining the origin of superconductivity in cuprates superconductors. Here we report that the Tc of La1.875Ba0.125CuO4 (LBCO) increases by up to 50% after proton irradiation. At high enough energy, proton irradiation creates a uniform density of small nm-sized amorphous clusters and point defects, which results in a uniform and isotropic 3D distribution of defects. However, it is well known that non-magnetic defects are pair-breaking for d-wave superconductivity, and should therefore reduce Tc. We speculate that proton-induced disorder directly affects the balance between competing density wave and superconducting ground states.

  2. Novel Charge Ordering in the Trimer Iridium Oxide BaIrO3

    Directory of Open Access Journals (Sweden)

    Ichiro Terasaki

    2016-03-01

    Full Text Available We have prepared polycrystalline samples of the trimer Ir oxide BaIrO3 with face-shared Ir3O12 trimers, and have investigated the origin of the phase transition at 182 K by measuring resistivity, thermopower, magnetization and synchrotron X-ray diffraction. We propose a possible electronic model and transition mechanism, starting from a localized electron picture on the basis of the Rietveld refinement. Within this model, BaIrO3 can be basically regarded as a Mott insulator, when the Ir3O12 trimer is identified to one pseudo-atom or one lattice site. The transition can be viewed as a transition from the Mott insulator phase to a kind of charge ordered insulator phase.

  3. Charge order and low frequency spin dynamics in lanthanum cuprates revealed by Nuclear Magnetic Resonance

    Energy Technology Data Exchange (ETDEWEB)

    Grafe, H.J.; Vyalikh, A.; Vavilova, J.; Buchner, B. [IFW Dresden, Institute for Solid State Research, Dresden (Germany); Curro, N.J. [Department of Physics, University of California, Davis, CA (United States); Young, B.L. [Department of Electrophysics, National Chiao Tung University, Hsinchu, Taiwan (China); Gu, G.D.; Hucker, M. [Condensed Matter Physics and Materials Science Department, Brookhaven National Laboratory, Upton, NY (United States); Vavilova, J. [Kazan Zavoiskiy Physical-Technical Institute, Kazan (Russian Federation)

    2010-10-15

    We report detailed {sup 17}O, {sup 139}La, and {sup 63,65}Cu Nuclear Magnetic Resonance (NMR) and Nuclear Quadrupole Resonance (NQR) measurements in a stripe ordered La{sub 1.875}Ba{sub 0.125}CuO{sub 4} single crystal and in oriented powder samples of La{sub 1.8-x}Eu{sub 0.2}Sr{sub x}CuO{sub 4}. We observe a partial wipe out of the {sup 17}O NMR intensity and a simultaneous drop of the {sup 17}O electric field gradient (EFG) at low temperatures where the spin stripe order sets in. In contrast, the {sup 63,65}Cu intensity is completely wiped out at the same temperature. The drop of the {sup 17}O quadrupole frequency is compatible with a charge stripe order. The {sup 17}O spin lattice relaxation rate shows a peak similar to that of the {sup 139}La, which is of magnetic origin. This peak is doping dependent and is maximal at x {approx} 1/8. (authors)

  4. Partial Dissolution of Charge Order Phase Observed in β-(BEDT-TTF)2PF6 Single Crystal Field Effect Transistor.

    Science.gov (United States)

    Sakai, Masatoshi; Moritoshi, Norifumi; Kuniyoshi, Shigekazu; Yamauchi, Hiroshi; Kudo, Kazuhiro; Masu, Hyuma

    2016-04-01

    The effect of an applied gate electric field on the charge-order phase in β-(BEDT-TTF)2PF6 single-crystal field-effect transistor structure was observed at around room temperature by technical improvement with respect to sample preparation and electrical measurements. A relatively slight but systematic increase of the electrical conductance induced by the applied gate electric field and its temperature dependence was observed at around the metal-insulator transition temperature (TMI). The temperature dependence of the modulated electrical conductance demonstrated that TMI was shifted toward the lower side by application of a gate electric field, which corresponds to partial dissolution of the charge-order phase. The thickness of the partially dissolved charge order region was estimated to be several score times larger than the charge accumulation region.

  5. Surprising microscopy subtleties: Measuring picoscale thicknesses, visualizing core orbitals, and detecting charge transfer using the TEM

    Science.gov (United States)

    Odlyzko, Michael Luke

    50 years ago, Richard Feynman delivered a now-famous address outlining why there was "plenty of room left at the bottom": there remained much progress to be made in seeing and manipulating matter all the way down to the atomic scale. One of many means to that end, argued Feynman, was to make electron microscopes better. Why could not electrons with wavelengths of a few picometers not be used to clearly image atoms hundreds of picometers in size? Why could not electron beams be used to pattern miniscule wires a handful of metal atoms across? Over the course of decades, Feynman's vision has been pursued zealously with rich reward, not least in the electron microscopy field. Enabled by the development of bright field-emission electron sources, high-resolution polepieces, and now aberration correctors, transmission electron microscopy (TEM) at atomic resolution has become routine. Seemingly, there is little room left at the bottom; after all, once you can clearly see atoms, what more is there left to do? Thankfully, there is plenty. Much of the hard work has been in the development of equipment that expands TEM to allow unprecedented spatially resolved analysis of elemental composition, inelastic scattering, and temporal processes. But there are also many opportunities to uncover new information using now widely available techniques and equipment. In the studies presented here, there has been some success in following the latter path. In tandem with careful computational analysis, selected-area electron diffraction allows not only determination of crystal symmetry, lattice parameter, and microstructure, but also measurements of material thickness on the scale of atomic layers. Supported by careful data processing and rigorous simulations, spatially resolved X-ray spectroscopy data is converted into real-space measurements of core-level electronic orbitals, in addition to providing routine atomic resolution chemical mapping. And aided by the development of novel bonding

  6. Local explicitly correlated second- and third-order Møller-Plesset perturbation theory with pair natural orbitals

    Science.gov (United States)

    Hättig, Christof; Tew, David P.; Helmich, Benjamin

    2012-05-01

    We present an algorithm for computing explicitly correlated second- and third-order Møller-Plesset energies near the basis set limit for large molecules with a cost that scales formally as N^4 with system size N. This is achieved through a hybrid approach where locality is exploited first through orbital specific virtuals (OSVs) and subsequently through pair natural orbitals (PNOs) and integrals are approximated using density fitting. Our method combines the low orbital transformation costs of the OSVs with the compactness of the PNO representation of the doubles amplitude vector. The N^4 scaling does not rely upon the a priori definition of domains, enforced truncation of pair lists, or even screening and the energies converge smoothly to the canonical values with decreasing occupation number thresholds, used in the selection of the PNO basis. For MP2.5 intermolecular interaction energies, we find that 99% of benchmark basis set limit correlation energy contributions are recovered using an aug-cc-pVTZ basis and that on average only 50 PNOs are required to correlate the significant orbital pairs.

  7. Local explicitly correlated second- and third-order Møller-Plesset perturbation theory with pair natural orbitals.

    Science.gov (United States)

    Hättig, Christof; Tew, David P; Helmich, Benjamin

    2012-05-28

    We present an algorithm for computing explicitly correlated second- and third-order Møller-Plesset energies near the basis set limit for large molecules with a cost that scales formally as N(4) with system size N. This is achieved through a hybrid approach where locality is exploited first through orbital specific virtuals (OSVs) and subsequently through pair natural orbitals (PNOs) and integrals are approximated using density fitting. Our method combines the low orbital transformation costs of the OSVs with the compactness of the PNO representation of the doubles amplitude vector. The N(4) scaling does not rely upon the a priori definition of domains, enforced truncation of pair lists, or even screening and the energies converge smoothly to the canonical values with decreasing occupation number thresholds, used in the selection of the PNO basis. For MP2.5 intermolecular interaction energies, we find that 99% of benchmark basis set limit correlation energy contributions are recovered using an aug-cc-pVTZ basis and that on average only 50 PNOs are required to correlate the significant orbital pairs.

  8. Charged fibrous viruses (fd) in external electric fields: dynamics and orientational order

    Energy Technology Data Exchange (ETDEWEB)

    Kang, Kyongok, E-mail: k.kang@fz-juelich.d [Forschungszentrum Juelich, IFF-7, Weiche Materie (Soft Matter), D-52425 Juelich (Germany)

    2010-06-15

    We recently found a number of phases and dynamical states that are induced in a concentrated suspension of charged, colloidal rods (fd-viruses) by an alternating external electric field (Kang and Dhont 2008 Eur. Phys. Lett. 84 14005; 2010 Soft Matter 6 273). The various phases and dynamical states are the result of interactions between the charged rods through their polarized electric double layers, polarized layers of condensed ions and/or electro-osmotic flow. At a relatively high frequency, a homogeneous, homeotropically aligned phase is induced (the H-phase). We present a dynamic light-scattering study of the microscopic dynamics of the rods, varying the frequency and field amplitudes along different pathways within this phase. Scattering experiments are performed at very small scattering angles with a home-made vertically mounted dynamic light-scattering setup, where Brownian motion perpendicular to the direction of alignment is probed. The orientational order is measured by means of birefringence experiments. The remarkable finding is that relaxation times and the degree of alignment are independent of the frequency and the amplitude of the applied electric field throughout the entire H-phase. Only within a small region in the neighborhood of the transition line, where the H-phase transforms to an inhomogeneous chiral-nematic phase, is there a frequency and amplitude dependence of relaxation times, which are shown to be the result of the appearance of transient, pre-transitional domains. We also recently identified a non-equilibrium critical point, where a time- and length-scale connected to a dynamical state are shown to diverge (Kang and Dhont 2009 Eur. Phys. J. E 30 333). Approaching this critical point from the side of the H-phase, we find that the light-scattering correlation functions develop a very slowly decaying mode, the origin of which requires further investigation.

  9. An extended N-H bond, driven by a conserved second-order interaction, orients the flavin N5 orbital in cholesterol oxidase

    Science.gov (United States)

    Golden, Emily; Yu, Li-Juan; Meilleur, Flora; Blakeley, Matthew P.; Duff, Anthony P.; Karton, Amir; Vrielink, Alice

    2017-01-01

    The protein microenvironment surrounding the flavin cofactor in flavoenzymes is key to the efficiency and diversity of reactions catalysed by this class of enzymes. X-ray diffraction structures of oxidoreductase flavoenzymes have revealed recurrent features which facilitate catalysis, such as a hydrogen bond between a main chain nitrogen atom and the flavin redox center (N5). A neutron diffraction study of cholesterol oxidase has revealed an unusual elongated main chain nitrogen to hydrogen bond distance positioning the hydrogen atom towards the flavin N5 reactive center. Investigation of the structural features which could cause such an unusual occurrence revealed a positively charged lysine side chain, conserved in other flavin mediated oxidoreductases, in a second shell away from the FAD cofactor acting to polarize the peptide bond through interaction with the carbonyl oxygen atom. Double-hybrid density functional theory calculations confirm that this electrostatic arrangement affects the N-H bond length in the region of the flavin reactive center. We propose a novel second-order partial-charge interaction network which enables the correct orientation of the hydride receiving orbital of N5. The implications of these observations for flavin mediated redox chemistry are discussed. PMID:28098177

  10. An extended N-H bond, driven by a conserved second-order interaction, orients the flavin N5 orbital in cholesterol oxidase

    Science.gov (United States)

    Golden, Emily; Yu, Li-Juan; Meilleur, Flora; Blakeley, Matthew P.; Duff, Anthony P.; Karton, Amir; Vrielink, Alice

    2017-01-01

    The protein microenvironment surrounding the flavin cofactor in flavoenzymes is key to the efficiency and diversity of reactions catalysed by this class of enzymes. X-ray diffraction structures of oxidoreductase flavoenzymes have revealed recurrent features which facilitate catalysis, such as a hydrogen bond between a main chain nitrogen atom and the flavin redox center (N5). A neutron diffraction study of cholesterol oxidase has revealed an unusual elongated main chain nitrogen to hydrogen bond distance positioning the hydrogen atom towards the flavin N5 reactive center. Investigation of the structural features which could cause such an unusual occurrence revealed a positively charged lysine side chain, conserved in other flavin mediated oxidoreductases, in a second shell away from the FAD cofactor acting to polarize the peptide bond through interaction with the carbonyl oxygen atom. Double-hybrid density functional theory calculations confirm that this electrostatic arrangement affects the N-H bond length in the region of the flavin reactive center. We propose a novel second-order partial-charge interaction network which enables the correct orientation of the hydride receiving orbital of N5. The implications of these observations for flavin mediated redox chemistry are discussed.

  11. Recovery of ordered periodic orbits with increasing wavelength for sound propagation in a range-dependent waveguide

    CERN Document Server

    Kon'kov, L E; Sosedko, E V; Uleysky, M Yu

    2014-01-01

    We consider sound wave propagation in a range-periodic acoustic waveguide in the deep ocean. It is demonstrated that vertical oscillations of a sound-speed perturbation, induced by ocean internal waves, influence near-axial rays in a resonant way, producing ray chaos and forming a wide chaotic sea in the underlying phase space. We study interplay between chaotic ray dynamics and wave motion with signal frequencies of 50-100 Hz. The Floquet modes of the waveguide are calculated and visualized by means of the Husimi plots. Despite of irregular phase space distribution of periodic orbits, the Husimi plots display the presence of ordered peaks within the chaotic sea. These peaks, not being supported by certain periodic orbits, draw the specific "chainlike" pattern, reminiscent of KAM resonance. The link between the peaks and KAM resonance is confirmed by ray calculations with lower amplitude of the sound-speed perturbation, when the periodic orbits are well-ordered. We associate occurrence of the peaks with the r...

  12. IAS15: A fast, adaptive, high-order integrator for gravitational dynamics, accurate to machine precision over a billion orbits

    CERN Document Server

    Rein, Hanno

    2014-01-01

    We present IAS15, a 15th-order integrator to simulate gravitational dynamics. The integrator is based on a Gau{\\ss}-Radau quadrature and can handle conservative as well as non-conservative forces. We develop a step-size control that can automatically choose an optimal timestep. The algorithm can handle close encounters and high-eccentricity orbits. The systematic errors are kept well below machine precision and long-term orbit integrations over $10^9$ orbits show that IAS15 is optimal in the sense that it follows Brouwer's law, i.e. the energy error behaves like a random walk. Our tests show that IAS15 is superior to a mixed-variable symplectic integrator (MVS) and other high-order integrators in both speed and accuracy. In fact, IAS15 preserves the symplecticity of Hamiltonian systems better than the commonly-used nominally symplectic integrators to which we compared it. We provide an open-source implementation of IAS15. The package comes with several easy-to-extend examples involving resonant planetary syst...

  13. Superconductivity, Mott-Hubbard states, and molecular orbital order in intercalated fullerides

    CERN Document Server

    Iwasa, Y

    2003-01-01

    This article reviews the current status of chemically doped fullerene superconductors and related compounds, with particular focus on Mott-Hubbard states and the role of molecular orbital degeneracy. Alkaline-earth metal fullerides produce superconductors of several kinds, all of which have states with higher valence than (C sub 6 sub 0) sup 6 sup - , where the second lowest unoccupied molecular orbital (the LUMO + 1 state) is filled. Alkali-metal-doped fullerides, on the other hand, afford superconductors only at the stoichiometry A sub 3 C sub 6 sub 0 (A denotes alkali metal) and in basically fcc structures. The metallicity and superconductivity of A sub 3 C sub 6 sub 0 compounds are destroyed either by reduction of the crystal symmetry or by change in the valence of C sub 6 sub 0. This difference is attributed to the narrower bandwidth in the A sub 3 C sub 6 sub 0 system, causing electronic instability in Jahn-Teller insulators and Mott-Hubbard insulators. The latter metal-insulator transition is driven by...

  14. Enhanced charge stripe order of superconducting La2-xBaxCuO4 in a magnetic field

    Science.gov (United States)

    Hücker, M.; v. Zimmermann, M.; Xu, Z. J.; Wen, J. S.; Gu, G. D.; Tranquada, J. M.

    2013-01-01

    The effect of a magnetic field on the charge stripe order in La2-xBaxCuO4 has been studied by means of high-energy (100 keV) x-ray diffraction for charge carrier concentrations ranging from strongly underdoped to optimally doped. We find that charge stripe order can be significantly enhanced by a magnetic field applied along the c axis, but only at temperatures and dopings where it coexists with bulk superconductivity at zero field. The field also increases stripe correlations between the planes, which can result in an enhanced frustration of the interlayer Josephson coupling. Close to the famous x=(1)/(8) compound, where zero field stripe order is pronounced and bulk superconductivity is suppressed, charge stripe order is independent of a magnetic field. The results for La2-xBaxCuO4 resemble recent observations in YBa2Cu3O6+δ and, independent of potential differences in the microscopic origin of charge order in these two compounds, imply a very similar competition with three-dimensionally coherent superconductivity.

  15. Enhanced charge stripe order in superconducting La2-xBaxCuO4 in high magnetic fields

    Science.gov (United States)

    Huecker, M.; Zimmermann, M. V.; Xu, Z. J.; Wen, J. S.; Gu, G. D.; Tranquada, J. M.

    2013-03-01

    There is mounting evidence for a proximity of the superconducting ground state in the cuprates to competing states with static spin and/or charge density modulations. One such competing state is the spin and charge stripe phase in La2-xBaxCuO4. By means of high energy (100 keV) x-ray diffraction we have studied the effect of a high magnetic field (H||c) on the charge stripe order in a broad range of doping (0.095 <= x <= 0.155). We find that the field can significantly enhance the charge stripe order, but only at temperatures and dopings where it coexists with bulk superconductivity at zero field. The field also increases stripe correlations between the planes, which can result in an enhanced frustration of the interlayer Josephson coupling. Close to the famous x =1/8 compound, where zero field stripe order is pronounced and bulk superconductivity is suppressed, charge stripe order is independent of the field. The results imply that static stripe order and three-dimensionally coherent superconductivity are competing ground states. The work at Brookhaven was supported by the Office of Basic Energy Sciences, Division of Materials Science and Engineering, U.S. Department of Energy (DOE), under Contract No. DE-AC02-98CH10886.

  16. Ideal charge-density-wave order in the high-field state of superconducting YBCO

    Science.gov (United States)

    Jang, H.; Lee, W.-S.; Nojiri, H.; Matsuzawa, S.; Yasumura, H.; Nie, L.; Maharaj, A. V.; Gerber, S.; Liu, Y.-J.; Mehta, A.; Bonn, D. A.; Liang, R.; Hardy, W. N.; Burns, C. A.; Islam, Z.; Song, S.; Hastings, J.; Devereaux, T. P.; Shen, Z.-X.; Kivelson, S. A.; Kao, C.-C.; Zhu, D.; Lee, J.-S.

    2016-12-01

    The existence of charge-density-wave (CDW) correlations in cuprate superconductors has now been established. However, the nature of the CDW ground state has remained uncertain because disorder and the presence of superconductivity typically limit the CDW correlation lengths to only a dozen unit cells or less. Here we explore the field-induced 3D CDW correlations in extremely pure detwinned crystals of YBa2Cu3O2 (YBCO) ortho-II and ortho-VIII at magnetic fields in excess of the resistive upper critical field (Hc2Hc2) where superconductivity is heavily suppressed. We observe that the 3D CDW is unidirectional and possesses a long in-plane correlation length as well as significant correlations between neighboring CuO2 planes. It is significant that we observe only a single sharply defined transition at a critical field proportional to Hc2Hc2, given that the field range used in this investigation overlaps with other high-field experiments including quantum oscillation measurements. The correlation volume is at least two to three orders of magnitude larger than that of the zero-field CDW. This is by far the largest CDW correlation volume observed in any cuprate crystal and so is presumably representative of the high-field ground state of an “ideal” disorder-free cuprate.

  17. Valence states and possible charge ordering in LaCo(1-x)Rh(x)O₃.

    Science.gov (United States)

    Streltsov, Sergey V; Gapontsev, Vladimir V; Khomskii, Daniel I

    2016-03-01

    An unusual effect was discovered in Li et al (2010 J. Solid State Chem. 183 1388): the substitution of nonmagnetic low-spin Co(3+) in LaCoO3 by the formally isoelectronic and also nonmagnetic Rh(3+) led, surprisingly, to a rapid appearance of magnetism in LaCo(1-x)Rh(x)O3, even for small amounts of doping. Different explanations for this effect were proposed in the literature. To clarify the situation we carried out unbiased ab initio calculations of this system. We concluded that, in agreement with the original assumption of Li et al, but in contrast with later statements (Knizek et al 2012 Phys. Rev. B 85 134401), this effect is caused by the valence change ('redox reaction') Co(3+) +  Rh(3+) → Co(2+) +  Rh(4+), which creates magnetic Co(2+) and Rh(4+) ions. For the half-filled case LaCo1/2Rh1/2O3 we obtained the state with charge ordering of Co(2+) and Rh(4+) ions, which according to our calculations are antiferromagnetically coupled. The obtained results reasonably explain the observed behavior of the magnetic susceptibility of LaCo(1-x)Rh(x)O3, and the novel state predicted at half-doping could be verified experimentally by detailed structural and magnetic studies and by x-ray absorption spectroscopy.

  18. Valence states and possible charge ordering in LaCo1-x Rh x O3

    Science.gov (United States)

    Streltsov, Sergey V.; Gapontsev, Vladimir V.; Khomskii, Daniel I.

    2016-03-01

    An unusual effect was discovered in Li et al (2010 J. Solid State Chem. 183 1388): the substitution of nonmagnetic low-spin Co3+ in LaCoO3 by the formally isoelectronic and also nonmagnetic Rh3+ led, surprisingly, to a rapid appearance of magnetism in LaCo1-x Rh x O3, even for small amounts of doping. Different explanations for this effect were proposed in the literature. To clarify the situation we carried out unbiased ab initio calculations of this system. We concluded that, in agreement with the original assumption of Li et al, but in contrast with later statements (Knizek et al 2012 Phys. Rev. B 85 134401), this effect is caused by the valence change (’redox reaction’) Co3+   +  Rh3+ \\to Co2+   +  Rh4+ , which creates magnetic Co2+ and Rh4+ ions. For the half-filled case LaCo1/2Rh1/2O3 we obtained the state with charge ordering of Co2+ and Rh4+ ions, which according to our calculations are antiferromagnetically coupled. The obtained results reasonably explain the observed behavior of the magnetic susceptibility of LaCo1-x Rh x O3, and the novel state predicted at half-doping could be verified experimentally by detailed structural and magnetic studies and by x-ray absorption spectroscopy.

  19. Probing of Charge Transfer States at Buried Organic Interfaces with Even-Order Spectroscopy

    Science.gov (United States)

    Pandey, Ravindra; Moon, Aaron; Roberts, Sean

    Organic thin film photovoltaics (OPV) are an emerging economically competitive technology that combines manufacturing adaptability, low-cost processing and a lightweight, flexible device end-product. At junctions formed between organic electron-donating and electron-accepting materials, the abrupt change in the dielectric properties can strongly perturb the density of states of the OPV. This can substantially alter the driving force for charge transfer between these materials. Electronic Sum Frequency Generation (ESFG), owing to its inherent interfacial sensitivity, is ideally suited to probe buried interfaces. Here, we report the ESFG spectra of Copper Phthalocyanine (CuPc) films, deposited on SiO2 measured for both reflection and transmission geometries. Three peaks are observed that roughly correlate with resonances that comprise CuPc's Q-band absorption but display slight shifts and amplitude changes with respect to CuPc's bulk absorption spectrum. Experimental results are compared with calculations based on a thin film interference model that accounts for ESFG emitted from both the CuPc:Air and CuPc:SiO2 interface as well as contributions to the signal from higher order source terms from the bulk. The model reveals a difference in the density of states between the two interfaces and suggests that by combining experimental transmission and reflection data it is possible to separate bulk and interfacial contributions to ESFG spectra.

  20. Reservoir induced topological order and quantized charge pumps in open lattice models with interactions

    Science.gov (United States)

    Linzner, Dominik; Koster, Malte; Grusdt, Fabian; Fleischhauer, Michael

    2016-05-01

    Since the discovery of the quantum Hall effect, topological states of matter have attracted the attention of scientists in many fields of physics. By now there is a rather good understanding of topological order in closed, non-interacting systems. In contrast the extension to open systems in particular with interactions is entirely in its infancy. Recently there have been advances in characterizing topology in reservoir driven systems without interactions, but the topological invariants introduced lack a clear physical interpretation and are restricted to non-interacting systems. We consider a one-dimensional interacting topological system whose dynamics is entirely driven by reservoir couplings. By slowly tuning these couplings periodically in time we realize an open-system analogue of the Thouless charge pump that proves to be robust against unitary and non-unitary perturbations. Making use of this Thouless pump we introduce a topological invariant, which is applicable to interacting systems. Finally we propose a conceptual detection scheme that translates the open-system topological invariant into the context of a well understood closed system.

  1. Charge ordering and exchange bias behaviors in Co3O4 porous nanoplatelets and nanorings

    Science.gov (United States)

    Debnath, J. C.; Wang, Jianli; Zeng, R.

    2017-01-01

    We present the synthesis of α-Co3O4 porous nanoplatelets and hexagonal nanorings using microwave-assisted hydrothermal and conventional chemical reaction methods. The x-ray diffraction (XRD) and refinement analyses indicate the α-Co3O4 crystal structure, and the x-ray photoelectron spectrum (XPS) indicates the high purity of the samples. The M-T (including 1/χ-T) curves indicate an antiferromagnetic transition at about 35 K in both kind of samples but the interesting finding was made that a charge-ordered (CO) state appears at 250 K for the nanoplatelets sample whereas it is inattentive for the nanorings. The antiferromagnetic transition temperature TN is lower than that of the bulk α-Co3O4 single crystal due to the nanosized structures. We observed quite significant exchange bias for nanorings. The exchange bias behavior of the α-Co3O4 hexagonal nanorings is consistent with an antiferromagnetic (AFM) Co3O4 core and spin-glass like shell.

  2. Colossal resistivity change associated with the charge ordered/disordered transition:Monte Carlo study

    Institute of Scientific and Technical Information of China (English)

    DONG Shuai; ZHU Han; LIU Jun-ming

    2006-01-01

    Earlier theoretical approaches to manganites mainly stern from magnetic framework in which the electronic transports are thought to be spin-dependent and the double exchange plays a vital role.However,quite a number of experimental observations cannot be explained in the magnetic framework,yet.For example,multiplicate insulator-metal transitions and resistivity reduction induced by perturbations other than magnetic field,such as electric current,are not well understood in this framework.Here we present a comprehensive analysis on the magnetic framework and give a Monte Carlo study on the resistivity of a charge ordered/disordered model without accounting for the spin degree of freedom.The result shows a colossal resistivity change as a resultant of the transition between two types of insulated states.This transition has intrinsic difference from the popular insulated-to-metallic transition in the magnetic framework.The present scenario can be used to explain some experimental facts for electronic transports in manganites,which are not accessible in the magnetic framework.

  3. Eccentric-orbit EMRI gravitational wave energy fluxes to 7PN order

    CERN Document Server

    Forseth, Erik; Hopper, Seth

    2015-01-01

    We present new results through 7PN order on the energy flux from eccentric extreme-mass-ratio binaries. The black hole perturbation calculations are made at very high accuracy (200 decimal places) using a Mathematica code based on the Mano-Suzuki-Takasugi (MST) analytic function expansion formalism. All published coefficients in the expansion through 3PN order are confirmed and new analytic and numeric terms are found to high order in $e^2$ at orders between 3.5PN and 7PN. We also show original work in finding (nearly) arbitrarily accurate expansions for hereditary terms at 1.5PN, 2.5PN, and 3PN orders. We fit to a model where at each PN order an eccentricity singular function is factored out, improving substantially the fit even as $e \\to 1$.

  4. Local complete active space second-order perturbation theory using pair natural orbitals (PNO-CASPT2)

    Science.gov (United States)

    Menezes, Filipe; Kats, Daniel; Werner, Hans-Joachim

    2016-09-01

    We present a CASPT2 method which exploits local approximations to achieve linear scaling of the computational effort with the molecular size, provided the active space is small and local. The inactive orbitals are localized, and the virtual space for each electron pair is spanned by a domain of pair-natural orbitals (PNOs). The configuration space is internally contracted, and the PNOs are defined for uniquely defined orthogonal pairs. Distant pair energies are obtained by multipole approximations, so that the number of configurations that are explicitly treated in the CASPT2 scales linearly with molecular size (assuming a constant active space). The PNOs are generated using approximate amplitudes obtained in a pair-specific semi-canonical basis of projected atomic orbitals (PAOs). The evaluation and transformation of the two-electron integrals use the same parallel local density fitting techniques as recently described for linear-scaling PNO-LMP2 (local second-order Møller-Plesset perturbation theory). The implementation of the amplitude equations, which are solved iteratively, employs the local integrated tensor framework. The efficiency and accuracy of the method are tested for excitation energies and correlation energies. It is demonstrated that the errors introduced by the local approximations are very small. They can be well controlled by few parameters for the distant pair approximation, initial PAO domains, and the PNO domains.

  5. Second-Order Phase Transition in the Two-Dimensional Classical Lattice Coulomb Gas of Half-Integer Charges

    Institute of Scientific and Technical Information of China (English)

    罗孟波; 陈庆虎; 许祝安; 焦正宽

    2001-01-01

    The second-order phase transition in the two-dimensional (2D) classical Coulomb gas of half-integer charges on a square lattice is investigated by using Monte Carlo simulations. Based on the finite-size scaling analysis,we estimate the second-order phase transition temperature Tc and the static critical exponents β and v with a new numerical analysis method. More precise critical temperature Tc = 0.1311(2) and critical exponents β/ν = 0.1152(12) and ν = 0.857(15) are obtained. The estimated value of ν indicates that the charge lattice melting transition is different from the pure 2D Ising transition.

  6. Charge ordering in reactive sputtered (1 0 0) and (1 1 1) oriented epitaxial Fe3O4 films

    KAUST Repository

    Mi, Wenbo

    2013-06-01

    Epitaxial Fe3O4 films with (1 0 0) and (1 1 1) orientations fabricated by reactive sputtering present simultaneous magnetic and electrical transitions at 120 and 124 K, respectively. The symmetry decreases from face-centered cubic to monoclinic structure across the Verwey transition. Extra spots with different brightness at different positions appear in selected-area diffraction patterns at 95 K. The extra spots come from the charge ordering of outer-layer electrons of Fe atoms, and should be related to the charge ordering of octahedral B-site Fe atoms. © 2013 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

  7. Efficient Identification of Objects Carrying Elements of High-Order Symmetry By Using Correlated Orbital Angular Momentum (OAM States

    Directory of Open Access Journals (Sweden)

    Sergienko Alexander V.

    2014-01-01

    The potential for efficient identification of objects carrying elements of high-order symmetry using correlated orbital angular momentum (OAM states is demonstrated. The enhanced information capacity of this approach allows the recognition of specific spatial symmetry signatures present in objects with the use of fewer resources than in a conventional pixel-by-pixel imaging, representing the first demonstration of compressive sensing using OAM states. This approach demonstrates the capability to quickly evaluate multiple Fourier coefficients directly linked with the symmetry features of the object. The results suggest further application in small-scale biological contexts where symmetry and small numbers of noninvasive measurements are important.

  8. Conservative second-order gravitational self-force on circular orbits and the effective one-body formalism

    CERN Document Server

    Bini, Donato

    2016-01-01

    We consider Detweiler's redshift variable $z$ for a nonspinning mass $m_1$ in circular motion (with orbital frequency $\\Omega$) around a nonspinning mass $m_2$. We show how the combination of effective-one-body (EOB) theory with the first law of binary dynamics allows one to derive a simple, exact expression for the functional dependence of $z$ on the (gauge-invariant) EOB gravitational potential $u=(m_1+m_2)/R$. We then use the recently obtained high-post-Newtonian(PN)-order knowledge of the main EOB radial potential $A(u ; \

  9. Phase fluctuations and the absence of topological defects in a photo-excited charge-ordered nickelate

    Energy Technology Data Exchange (ETDEWEB)

    Lee, W. S.; Chuang, Y. D.; Moore, R. G.; Zhu, Y.; Patthey, L.; Trigo, M.; Lu, D. H.; Kirchmann, P. S.; Krupin, O.; Yi, M.; Langner, M.; Huse, N.; Robinson, J. S.; Chen, Y.; Zhou, S. Y.; Coslovich, G.; Huber, B.; Reis, D. A.; Kaindl, R. A.; Schoenlein, R. W.; Doering, D.; Denes, P.; Schlotter, W. F.; Turner, J. J.; Johnson, S. L.; Först, M.; Sasagawa, T.; Kung, Y. F.; Sorini, A. P.; Kemper, A. F.; Moritz, B.; Devereaux, T. P.; Lee, D. -H.; Shen, Z. X.; Hussain, Z.

    2012-05-15

    The dynamics of an order parameter's amplitude and phase determines the collective behaviour of novel states emerging in complex materials. Time- and momentum-resolved pump-probe spectroscopy, by virtue of measuring material properties at atomic and electronic time scales out of equilibrium, can decouple entangled degrees of freedom by visualizing their corresponding dynamics in the time domain. Here we combine time-resolved femotosecond optical and resonant X-ray diffraction measurements on charge ordered La1.75Sr0.25NiO4 to reveal unforeseen photoinduced phase fluctuations of the charge order parameter. Such fluctuations preserve long-range order without creating topological defects, distinct from thermal phase fluctuations near the critical temperature in equilibrium. Importantly, relaxation of the phase fluctuations is found to be an order of magnitude slower than that of the order parameter's amplitude fluctuations, and thus limits charge order recovery. This new aspect of phase fluctuations provides a more holistic view of the phase's importance in ordering phenomena of quantum matter.

  10. Comparisons of Modeling and State of Charge Estimation for Lithium-Ion Battery Based on Fractional Order and Integral Order Methods

    Directory of Open Access Journals (Sweden)

    Renxin Xiao

    2016-03-01

    Full Text Available In order to properly manage lithium-ion batteries of electric vehicles (EVs, it is essential to build the battery model and estimate the state of charge (SOC. In this paper, the fractional order forms of Thevenin and partnership for a new generation of vehicles (PNGV models are built, of which the model parameters including the fractional orders and the corresponding resistance and capacitance values are simultaneously identified based on genetic algorithm (GA. The relationships between different model parameters and SOC are established and analyzed. The calculation precisions of the fractional order model (FOM and integral order model (IOM are validated and compared under hybrid test cycles. Finally, extended Kalman filter (EKF is employed to estimate the SOC based on different models. The results prove that the FOMs can simulate the output voltage more accurately and the fractional order EKF (FOEKF can estimate the SOC more precisely under dynamic conditions.

  11. Exchange-bias field induced by surface inhomogeneities in ferromagnetic/charge-ordered bilayer structure

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Haiou, E-mail: wanghaiou@hdu.edu.cn [Institute of Materials Physics, Hangzhou Dianzi University, Hangzhou, 310018 (China); Key Laboratory of Soft Chemistry and Functional Materials, Ministry of Education, Department of Applied Physics, Nanjing University of Science and Technology, Nanjing, 210094 (China); Yang, Weifeng; Su, Kunpeng [Institute of Materials Physics, Hangzhou Dianzi University, Hangzhou, 310018 (China); Huo, Dexuan, E-mail: dxhuo@hdu.edu.cn [Institute of Materials Physics, Hangzhou Dianzi University, Hangzhou, 310018 (China); Tan, Weishi [Key Laboratory of Soft Chemistry and Functional Materials, Ministry of Education, Department of Applied Physics, Nanjing University of Science and Technology, Nanjing, 210094 (China)

    2015-11-05

    Epitaxial bilayer structure consisting of ferromagnetic metallic Pr{sub 0.7}Sr{sub 0.3}MnO{sub 3} (PSMO) and charge-ordered insulator La{sub 0.5}Ca{sub 0.5}MnO{sub 3} (LCMO) was fabricated on (001) SrTiO{sub 3} substrate by pulsed laser deposition. High-resolution synchrotron X-ray diffraction showed high quality of epitaxial layer. However, besides diffraction peaks from PSMO layer, LCMO layer and SrTiO{sub 3} substrate, we observed an additional shoulder peak, which might stem from the inhomogeneities of composition in PSMO/LCMO. Further the atomic force microscopy measurement showed the presence of non-stoichiometric large particulates at surface, imparting an overall inhomogeneous composition to the film. This implied that the variation of crystalline structure of PSMO/LCMO occurred due to inhomogeneous composition. Moreover, studies on magnetic properties showed that surface inhomogeneities and ferromagnetic clusters at the PSMO/LCMO interface probably influenced the ferromagnetism of the bilayer film together, tuning exchange bias effect. - Highlights: • We report the epitaxial growth of Pr{sub 0.7}Sr{sub 0.3}MnO{sub 3}/La{sub 0.5}Ca{sub 0.5}MnO{sub 3} bilayer on SrTiO{sub 3}. • The non-stoichiometric particulates at surface impart inhomogeneous composition. • Inhomogeneities in the film lead to the variation of crystalline structure. • Surface inhomogeneities reduce ferromagnetism and enhance exchange bias effect.

  12. Charge transfer rates in organic semiconductors beyond first-order perturbation: from weak to strong coupling regimes.

    Science.gov (United States)

    Nan, Guangjun; Wang, Linjun; Yang, Xiaodi; Shuai, Zhigang; Zhao, Yi

    2009-01-14

    Semiclassical Marcus electron transfer theory is often employed to investigate the charge transport properties of organic semiconductors. However, quite often the electronic couplings vary several orders of magnitude in organic crystals, which goes beyond the application scope of semiclassical Marcus theory with the first-order perturbative nature. In this work, we employ a generalized nonadiabatic transition state theory (GNTST) [Zhao et al., J. Phys. Chem. A 110, 8204 (2004)], which can evaluate the charge transfer rates from weak to strong couplings, to study charge transport properties in prototypical organic semiconductors: quaterthiophene and sexithiophene single crystals. By comparing with GNTST results, we find that the semiclassical Marcus theory is valid for the case of the coupling semiconductors with general electronic coupling terms. Taking oligothiophenes as examples, we find that our GNTST-calculated hole mobility is about three times as large as that from the semiclassical Marcus theory. The difference arises from the quantum nuclear tunneling and the nonperturbative effects.

  13. Hydrostatic pressure dependence on the collapsing of heptamer clusters in the charge ordered spinel AlV2O4

    Science.gov (United States)

    Kalavathi, S.; Vennila Raju, Selva; Chandra, Sharat; Williams, Quentin; Sahu, P. Ch.

    2017-01-01

    Charge frustrated spinels have engaged the interest of condensed matter studies due to the novel formation of multimer molecular sub units that lifts the degeneracy in the ground state. An exhaustive study on the stability of these molecular sub units is not available in the literature. In the present study, evidence has been obtained for the first time that hydrostatic pressure beyond 21 GPa, destabilizes the vanadium heptamer molecular sub units reversibly in the unique ambient temperature charge ordered spinel AlV2O4. The bulk modulus and its pressure derivative of the charge ordered phase are constrained. In addition a systematic structural analysis as a function of temperature shows destabilization of vanadium trimers those stack up to make the heptamer units. The crystal structure and total energy have been calculated using first principles density functional formalism (GGA approximation) as a function of pressure. The results obtained corroborate the stability of the frustrated phase beyond 20 GPa.

  14. Non-singlet coefficient functions for charged-current deep-inelastic scattering to the third order in QCD

    CERN Document Server

    Davies, J; Moch, S; Vermaseren, J A M

    2016-01-01

    We have calculated the coefficient functions for the structure functions F_2, F_L and F_3 in nu-nubar charged-current deep-inelastic scattering (DIS) at the third order in the strong coupling alpha_s, thus completing the description of unpolarized inclusive W^(+-) exchange DIS to this order of massless perturbative QCD. In this brief note, our new results are presented in terms of compact approximate expressions that are sufficiently accurate for phenomenological analyses. For the benefit of such analyses we also collect, in a unified notation, the corresponding lower-order contributions and the flavour non-singlet coefficient functions for nu+nubar charged-current DIS. The behaviour of all six third-order coefficient functions at small Bjorken-x is briefly discussed.

  15. Linear, third- and fifth-order nonlinear spectroscopy of a charge transfer system coupled to an underdamped vibration

    CERN Document Server

    Dijkstra, Arend G

    2015-01-01

    We study hole, electron and exciton transport in a charge transfer system in the presence of underdamped vibrational motion. We analyze the signature of these processes in the linear and third-, and fifth-order nonlinear electronic spectra. Calculations are performed with a numerically exact hierarchical equations of motion method for an underdamped Brownian oscillator spectral density. We find that combining electron, hole and exciton transfer can lead to non-trivial spectra with more structure than with excitonic coupling alone. Traces taken during the waiting time of a two-dimensional spectrum are dominated by vibrational motion and do not reflect the electron, hole, and exciton dynamics directly. We find that the fifth-order nonlinear response is particularly sensitive to the charge transfer process. While third-order 2D spectroscopy detects the correlation between two coherences, fifth-order 2D spectroscopy (2D population spectroscopy) is here designed to detect correlations between the excited states du...

  16. Existence of infinitely many homoclinic orbits for second-order systems involving Hamiltonian-type equations

    Directory of Open Access Journals (Sweden)

    Adel Daouas

    2013-01-01

    Full Text Available We study the second-order differential system $$ ddot u + Adot{u}- L(tu+ abla V(t,u=0, $$ where A is an antisymmetric constant matrix and $L in C(mathbb{R}, mathbb{R}^{N^2}$. We establish the existence of infinitely many homoclinic solutions if W is of subquadratic growth as $|x| o +infty$ and L does not satisfy the global positive definiteness assumption. In the particular case where A=0, earlier results in the literature are generalized.

  17. Measurement of the gravitational constant $G$ in space (Project SEE) sensitivity to orbital parameters and space charge effect

    CERN Document Server

    Alexeev, A D; Kolosnitsyn, N I; Konstantinov, M Yu; Melnikov, V N; Sanders, A J

    2000-01-01

    We describe some new estimates concerning the recently proposed SEE (Satellite Energy Exchange) experiment for measuring the gravitational interaction parameters in space. The experiment entails precision tracking of the relative motion of two test bodies (a heavy "Shepherd", and a light "Particle") on board a drag-free space capsule. The new estimates include (i) the sensitivity of Particle trajectories and G measurement to the Shepherd quadrupole moment uncertainties; (ii) the measurement errors of G and the strength of a putative Yukawa-type force whose range parameter \\lambda may be either of the order of a few meters or close to the Earth radius; (iii) a possible effect of the Van Allen radiation belts on the SEE experiment due to test body electric charging. The main conclusions are that (i) the SEE concept may allow one to measure G with an uncertainty smaller than 10^{-7} and a progress up to 2 orders of magnitude is possible in the assessment of the hypothetic Yukawa forces and (ii) van Allen chargin...

  18. Direct surface charging and alkali-metal doping for tuning the interlayer magnetic order in planar nanostructures

    Science.gov (United States)

    Dasa, Tamene R.; Stepanyuk, Valeri S.

    2015-08-01

    The continuous reduction of magnetic units to ultrasmall length scales inspires efforts to look for a suitable means of controlling magnetic states. In this study, we show two surface charge alteration techniques for tuning the interlayer exchange coupling of ferromagnetic layers separated by paramagnetic spacers. Our ab initio study reveals that already a modest amount of extra charge can switch the mutual alignment of the magnetization from antiferromagnetic to ferromagnetic or vice versa. We also propose adsorption of alkali metals as an alternative way of varying the electronic and chemical properties of magnetic surfaces. Clear evidence is found that the interlayer magnetic order can be reversed by adsorbing alkali metals on the magnetic layer. Moreover, alkali-metal overlayers strongly enhance the perpendicular magnetic anisotropy in FePt thin films. These findings combined with atomistic spin model calculations suggest that the electronic or ionic way of surface charging can have a crucial role for magnetic hardening and spin state control.

  19. Gaussian Wave formalism model for propagation of charged-particle beam through a first-order optical systems

    Institute of Scientific and Technical Information of China (English)

    Chen Bao-Xin

    2006-01-01

    An elliptical Gaussian wave formalism model of a charged-particle beam is proposed by analogy with an elliptical Gaussian light beam.In the paraxial approximation.the charged-particle beam can be described as a whole by a complex radius of curvature in the real space domains.Therefore,the propagation and transform of charged-particle beam passing through a first-order optical system is represented by the ABCD-like law.As an example of the application of this model,the relation between the beam waist and the minimum beam spot at a fixed target is discussed.The result.well matches that from conventional phase space model,and proves that the Gaussian wave formalism model is highly effective and reasonable.

  20. Effects of geometry and linearly polarized cavity photons on charge and spin currents in a quantum ring with spin-orbit interactions

    Science.gov (United States)

    Arnold, Thorsten; Tang, Chi-Shung; Manolescu, Andrei; Gudmundsson, Vidar

    2014-05-01

    We calculate the persistent charge and spin polarization current inside a finite-width quantum ring of realistic geometry as a function of the strength of the Rashba or Dresselhaus spin-orbit interaction. The time evolution in the transient regime of the two-dimensional (2D) quantum ring connected to electrically biased semi-infinite leads is governed by a time-convolutionless non-Markovian generalized master equation. The electrons are correlated via Coulomb interaction. In addition, the ring is embedded in a photon cavity with a single mode of linearly polarized photon field, which is polarized either perpendicular or parallel to the charge transport direction. To analyze carefully the physical effects, we compare to the analytical results of the toy model of a one-dimensional (1D) ring of non-interacting electrons with spin-orbit coupling. We find a pronounced charge current dip associated with many-electron level crossings at the Aharonov-Casher phase ΔΦ = π, which can be disguised by linearly polarized light. Qualitative agreement is found for the spin polarization currents of the 1D and 2D ring. Quantitatively, however, the spin polarization currents are weaker in the more realistic 2D ring, especially for weak spin-orbit interaction, but can be considerably enhanced with the aid of a linearly polarized electromagnetic field. Specific spin polarization current symmetries relating the Dresselhaus spin-orbit interaction case to the Rashba one are found to hold for the 2D ring, which is embedded in the photon cavity.

  1. Competing charge, spin, and superconducting orders in underdoped YBa2Cu3Oy

    DEFF Research Database (Denmark)

    Hücker, M.; Christensen, Niels Bech; Holmes, A. T.

    2014-01-01

    order decreases with underdoping to TCDW~90 K in YBa2Cu3O6.44. Together with a weakened order parameter this suggests a competition between CDW and SDW orders. In addition, the CDW order in YBa2Cu3O6.44 shows the same type of competition with superconductivity as a function of temperature and magnetic...

  2. Nanomagnetic droplets and implications to orbital ordering in LA(1-x)Sr(x)CoO3.

    Science.gov (United States)

    Phelan, D; Louca, Despina; Rosenkranz, S; Lee, S-H; Qiu, Y; Chupas, P J; Osborn, R; Zheng, H; Mitchell, J F; Copley, J R D; Sarrao, J L; Moritomo, Y

    2006-01-20

    Inelastic cold-neutron scattering on LaCoO3 provided evidence for a distinct low energy excitation at 0.6 meV coincident with the thermally induced magnetic transition. Coexisting strong ferromagnetic (FM) and weaker antiferromagnetic correlations that are dynamic follow the activation to the excited state, identified as the intermediate S = 1 spin triplet. This is indicative of dynamical orbital ordering favoring the observed magnetic interactions. With hole doping as in La(1-x)Sr(x)CoO3 , the FM correlations between Co spins become static and isotropically distributed due to the formation of FM droplets. The correlation length and condensation temperature of these droplets increase rapidly with metallicity due to the double exchange mechanism.

  3. Charge ordering in Nd{sub 2/3}Ca{sub 1/3}MnO{sub 3}: ESR and magnetometry study

    Energy Technology Data Exchange (ETDEWEB)

    Polishchuk, D.M.; Tovstolytkin, A.I. [Institute of Magnetism of NASU, 36b Vernadsky Boulevard, Kyiv 03680 (Ukraine); Fertman, E.L.; Desnenko, V.A.; Kravchyna, O. [B. Verkin Institute for Low Temperature Physics and Engineering of NASU, 47 Lenin Ave., Kharkov 61103 (Ukraine); Khalyavin, D.D. [ISIS Facility, STFC, Rutherford Appleton Laboratory, Chilton, Didcot, Oxfordshire OX11 0QX (United Kingdom); Salak, A.N. [Department of Materials and Ceramic Engineering/CICECO, University of Aveiro, Aveiro 3810-193 (Portugal); Anders, A.G. [V. N. Karazin Kharkiv National University, 4 Svobody sq., Kharkiv 61000 (Ukraine); Feher, A. [Institute of Physics, Faculty of Science, P. J. Šafárik University in Košice, Park Angelinum 9, Košice 04154 (Slovakia)

    2016-07-15

    The evolution of magnetic and electric properties of the narrow-band manganite Nd{sub 2/3}Ca{sub 1/3}MnO{sub 3} was studied by the electron-spin resonance (ESR), static magnetic field (dc) and resistivity techniques in the temperature range of 100–380 K. It was found that below the charge ordering temperature, T{sub CO}≈212 K, the compound is a mixture of the charge ordered and charge disordered phases in varying proportions depending on the temperature. The exchange phase process, when the amount of the charge ordered phase increases under cooling, while the amount of the charge disordered phase decreases is the most intense between ∼220 K and 180 K. At low temperatures, T<160 K, the charge ordered to the charge disordered phase ratio is about 4:1, which is in excellent agreement with previous neutron diffraction data. Both a sharp decrease of the magnetic susceptibility and a huge resistivity increase are evident of the weakening of ferromagnetic correlations and suppression of the double exchange interaction across the charge ordering due to the localization of the charge carriers. - Highlights: • The electron spin resonance and magnetometry study of Nd{sub 2/3}Ca{sub 1/3}MnO{sub 3} compound has been done. • Phase segregated state of the compound below the charge ordering temperature was revealed. • Charge ordered and charge disordered phases in varying proportions depending on the temperature are coexistent. • The exchange phase process is the most intense between ~220 K and 180 K. • At low temperatures the charge ordered to the charge disordered phase ratio is about 4:1.

  4. Controlling the Orbital Sequence in Individual Cu-Phthalocyanine Molecules

    NARCIS (Netherlands)

    Uhlmann, C.; Swart, I.; Repp, J.

    2013-01-01

    We report on the controlled change of the energetic ordering of molecular orbitals. Negatively charged copper(II)phthalocyanine on NaCl/Cu(100) undergoes a Jahn–Teller distortion that lifts the degeneracy of two frontier orbitals. The energetic order of the levels can be controlled by Au and Ag atom

  5. Probing electronic phase transitions with phonons via inelastic neutron scattering: superconductivity in borocarbides, charge and magnetic order in manganites

    Energy Technology Data Exchange (ETDEWEB)

    Weber, F.

    2007-11-02

    the intrinsic phonon linewidth near the order wave vector of the short-range charge and orbital order present above T{sub C}. In an neutron powder diffraction measurement at the Hahn-Meitner Institut in Berlin, we investigated the temperature dependence of the anisotropic Debye-Waller factors of the oxygen atoms in La{sub 0.7}Sr{sub 0.3}MnO{sub 3}. According to the present point of view, the sudden increase of the Debye-Waller factors at T{sub C} should be proportional to the strength of the colossal magnetoresistance effect. However, we found experimental values for La{sub 0.7}Sr{sub 0.3}MnO{sub 3}, which are in close vicinity or even bigger than values of compounds with a much stronger magnetoresistance effect. (orig.)

  6. Phase diagram of the restricted primitive model: charge-ordering instability

    Directory of Open Access Journals (Sweden)

    O.V.Patsahan

    2004-01-01

    Full Text Available We study the phase behaviour of the restricted primitive model (RPM using a microscopic approach based on the method of collective variables with a reference system. Starting from the Hamiltonian of the RPM we derive the functional of the grand partition function given in terms of the two collective variables: the collective variables ρk and ck describing fluctuations of the total number density and charge density, respectively. Within the framework of the Gaussian approximation we found the boundary of stability with respect to fluctuations of the charge density. It is shown that due to the approximated character of the theory the boundary of stability is very sensitive to the particular choice of the long-range part of potential inside the hard core. This point is discussed in more detail.

  7. Universality of ac conduction for generalized space-charge transport in ordered solids

    Science.gov (United States)

    Gommans, H. H. P.; Kemerink, M.; Schilders, W. H. A.

    2005-10-01

    On numerous nonmetallic systems, the ac conductivity is observed to follow an approximate power law behavior σ(ω)=ωs with 0Isard scaling law for an arbitrary temperature dependence of the mobility. Our results demonstrate that space-charge transport can lead to the commonly observed power law and scaling behaviors without incorporating disorder. Nevertheless, the implications of disorder are discussed and they are expected to increase the range over which the power law behavior extends.

  8. Time-domain pumping a quantum-critical charge density wave ordered material

    Science.gov (United States)

    Matveev, O. P.; Shvaika, A. M.; Devereaux, T. P.; Freericks, J. K.

    2016-09-01

    We determine the exact time-resolved photoemission spectroscopy for a nesting driven charge density wave (described by the spinless Falicov-Kimball model within dynamical mean-field theory). The pump-probe experiment involves two light pulses: the first is an ultrashort intense pump pulse that excites the system into nonequilibrium, and the second is a lower amplitude, higher frequency probe pulse that photoexcites electrons. We examine three different cases: the strongly correlated metal, the quantum-critical charge density wave, and the critical Mott insulator. Our results show that the quantum critical charge density wave has an ultraefficient relaxation channel that allows electrons to be de-excited during the pump pulse, resulting in little net excitation. In contrast, the metal and the Mott insulator show excitations that are closer to what one expects from these systems. In addition, the pump field produces spectral band narrowing, peak sharpening, and a spectral gap reduction, all of which rapidly return to their field free values after the pump is over.

  9. Impact of quenched oxygen disorder on charge density wave order in YBa2Cu3O6+x.

    Science.gov (United States)

    Achkar, A J; Mao, X; McMahon, Christopher; Sutarto, R; He, F; Liang, Ruixing; Bonn, D A; Hardy, W N; Hawthorn, D G

    2014-09-05

    The competition between superconductivity and charge density wave (CDW) order in underdoped cuprates has now been widely reported, but the role of disorder in this competition has yet to be fully resolved. A central question is whether disorder sets the length scale of the CDW order, for instance by pinning charge density fluctuations or disrupting an otherwise long-range order. Using resonant soft x-ray scattering, we investigate the sensitivity of CDW order in YBa2Cu3O6+x (YBCO) to varying levels of oxygen disorder. We find that quench cooling YBCO6.67 (YBCO6.75) crystals to destroy their o-V and o-VIII (o-III) chains decreases the intensity of the CDW superlattice peak by a factor of 1.9 (1.3), but has little effect on the CDW correlation length, incommensurability, and temperature dependence. This reveals that while quenched oxygen disorder influences the CDW order parameter, the spatial extent of the CDW order is insensitive to the level of quenched oxygen disorder and may instead be a consequence of competition with superconductivity.

  10. Orbital order switching in molecular calculations using GGA functionals: Qualitative errors in materials modeling for electrochemical power sources and how to fix them

    Science.gov (United States)

    Sk, Mahasin Alam; Chen, Yingqian; Manzhos, Sergei

    2016-08-01

    We report a qualitative difference in molecular band structures and frontier orbital nodal structures in DFT calculations using GGA vs. hybrid functionals and Hartree Fock in molecules used in electrochemical power sources. This can have a significant effect in applications sensitive to redox potentials and to orbital overlaps (excitations, electron transfer rates) but for which the use of hybrid functionals is impractical, such as solids or interfaces used in electrochemical energy conversion and storage technologies. We show that correct band structures and nodal structures (ordering) of frontier orbitals can be obtained by applying a Hubbard correction to selected atomic states.

  11. Shuttle and Transfer Orbit Thermal Analysis and Testing of the Chandra X-Ray Observatory Charge-Couple Device Imaging Spectrometer Radiator Shades

    Science.gov (United States)

    Sharp, John R.

    1999-01-01

    Thermal analyses of the Shuttle and Transfer Orbit of the Advanced X-Ray Astrophysics Facility Charge-Coupled Device (CCD) Imaging Spectrometer (ACIS), one of two science instruments on the Chandra X-Ray Observatory, revealed a low-earth orbit (LEO) overheating problem on the goldized Kapton faces of two radiator shades. The shades were coated with the goldized Kapton to provide a low hemispherical emittance to minimize direct and backloaded heating from the sun and the observatory and high specularity to optimize the coupling to space on two passive radiators which cool the focal plane to -120 C +/- 1 C during on-orbit operations. Since the observatory has a highly elliptical final orbit of 10,000 kilometers by 140,000 kilometers and the ACIS radiators and shades are oriented anti-sun, the high solar absorptance to emittance ratio of the goldized Kapton was not an issue. However, during Shuttle bay-to-earth operations, the short duration solar heating occurring near the eclipse entry and exit resulted in shade temperatures in excess of the cure temperature of the adhesive used to bond the goldized Kapton and honeycomb face-sheets. The detailed thermal analysis demonstrating the LEO overheating as well as the redesign options and thermal testing of a redesigned development unit shade are presented.

  12. A Secondary Operator Ordering Problem for a Charged Rigid Planar Rotator in Uniform Magnetic Field

    Institute of Scientific and Technical Information of China (English)

    XIAO Yan-Ping; LAI Mei-Mei; HOU Ji-Xuan; CHEN Xu-Wen; LIU Quan-Hui

    2005-01-01

    When the motion of a particle is constrained, an excess term exists using hermitian form of Cartesian momentum pi (i = 1, 2, 3) in usual kinetic energy (1/2μ)∑p2i, and the correct kinetic energy turns out to be (1/2μ) ∑(1/ fi)pifipi, where the fi are dummy factors in classical mechanics and nontrivial in quantum mechanics. In this paper the explicit form of the dummy functions fi is given for a charged rigid planar rotator in the uniform magnetic field.

  13. Energy and periastron advance of compact binaries on circular orbits at the fourth post-Newtonian order

    CERN Document Server

    Bernard, Laura; Bohé, Alejandro; Faye, Guillaume; Marsat, Sylvain

    2016-01-01

    In this paper, we complete our preceding work on the Fokker Lagrangian describing the dynamics of compact binary systems at the fourth post-Newtonian (4PN) order in harmonic coordinates. We clarify the impact of the non-local character of the Fokker Lagrangian or the associated Hamiltonian on both the conserved energy and the relativistic periastron precession for circular orbits. We show that the non-locality of the action, due to the presence of the tail effect at the 4PN order, gives rise to an extra contribution to the conserved integral of energy with respect to the Hamiltonian computed on shell, which was not taken into account in our previous work. We also provide a direct derivation of the periastron advance by taking carefully into account this non-locality. We then argue that the infra-red (IR) divergences in the calculation of the gravitational part of the action are problematic, which motivates us to introduce a second ambiguity parameter, in addition to the one already assumed previously. After f...

  14. Entropy of a rotating and charged black string to all orders in the Planck length

    Institute of Scientific and Technical Information of China (English)

    Zhao Ren; Wu Yue-Qin; Zhang Li-Chun

    2009-01-01

    By using the entanglement entropy method, this paper calculates the statistical entropy of the Bose and Fermi fields in thin films, and derives the Bekenstein-Hawking entropy and its correction term on the background of a rotating and charged black string. Here, the quantum field is entangled with quantum states in the black string and thin film to the event horizon from outside the rotating and charged black string. Taking into account the effect of the generalized uncertainty principle on quantum state density, it removes the difficulty of the divergence of state density near the event horizon in the brick-wall model. These calculations and discussions imply that high density quantum states near the event horizon of a black string are strongly correlated with the quantum states in a black string and that black string entropy is a quantum effect. The ultraviolet cut-off in the brick-wall model is not reasonable. The generalized uncertainty principle should be considered in the high energy quantum field near the event horizon. From the viewpoint of quantum statistical mechanics, the correction value of Bekenstein-Hawking entropy is obtained. This allows the fundamental recognition of the correction value of black string entropy at nonspherical coordinates.

  15. Understanding the relationship between molecular order and charge transport properties in conjugated polymer based organic blend photovoltaic devices.

    Science.gov (United States)

    Wood, Sebastian; Kim, Jong Soo; James, David T; Tsoi, Wing C; Murphy, Craig E; Kim, Ji-Seon

    2013-08-14

    We report a detailed characterization of the thin film morphology of all-polymer blend devices by applying a combined analysis of physical, chemical, optical, and charge transport properties. This is exemplified by considering a model system comprising poly(3-hexylthiophene) (P3HT) and poly(9,9-dioctylfluorene-co-benzothiadiazole) (F8BT). We show that the interactions between the two conjugated polymer components can be controlled by pre-forming the P3HT into highly ordered nanowire structures prior to blending with F8BT, and by varying the molecular weight of the F8BT. As a result, it is possible to produce films containing highly ordered P3HT with hole mobilities enhanced by three orders of magnitude over the pristine blends. Raman spectroscopy under resonant excitation conditions is used to probe the molecular order of both P3HT and F8BT phases within the blend films and these morphological studies are complemented by measurements of photocurrent generation. The resultant increase in photocurrent is associated with the enhanced charge carrier mobilities. The complementary analytical method demonstrated here is applicable to a wide range of polymer blend systems for all applications where the relationships between morphology and device performance are of interest.

  16. Linear and third- and fifth-order nonlinear spectroscopies of a charge transfer system coupled to an underdamped vibration

    Energy Technology Data Exchange (ETDEWEB)

    Dijkstra, Arend G., E-mail: arend.dijkstra@mpsd.mpg.de, E-mail: tanimura@kuchem.kyoto-u.ac.jp [Max Planck Institute for the Structure and Dynamics of Matter, Hamburg (Germany); Tanimura, Yoshitaka, E-mail: arend.dijkstra@mpsd.mpg.de, E-mail: tanimura@kuchem.kyoto-u.ac.jp [Department of Chemistry, Kyoto University, Kyoto (Japan)

    2015-06-07

    We study hole, electron, and exciton transports in a charge transfer system in the presence of underdamped vibrational motion. We analyze the signature of these processes in the linear and third-, and fifth-order nonlinear electronic spectra. Calculations are performed with a numerically exact hierarchical equations of motion method for an underdamped Brownian oscillator spectral density. We find that combining electron, hole, and exciton transfers can lead to non-trivial spectra with more structure than with excitonic coupling alone. Traces taken during the waiting time of a two-dimensional (2D) spectrum are dominated by vibrational motion and do not reflect the electron, hole, and exciton dynamics directly. We find that the fifth-order nonlinear response is particularly sensitive to the charge transfer process. While third-order 2D spectroscopy detects the correlation between two coherences, fifth-order 2D spectroscopy (2D population spectroscopy) is here designed to detect correlations between the excited states during two different time periods.

  17. Linear and third- and fifth-order nonlinear spectroscopies of a charge transfer system coupled to an underdamped vibration.

    Science.gov (United States)

    Dijkstra, Arend G; Tanimura, Yoshitaka

    2015-06-01

    We study hole, electron, and exciton transports in a charge transfer system in the presence of underdamped vibrational motion. We analyze the signature of these processes in the linear and third-, and fifth-order nonlinear electronic spectra. Calculations are performed with a numerically exact hierarchical equations of motion method for an underdamped Brownian oscillator spectral density. We find that combining electron, hole, and exciton transfers can lead to non-trivial spectra with more structure than with excitonic coupling alone. Traces taken during the waiting time of a two-dimensional (2D) spectrum are dominated by vibrational motion and do not reflect the electron, hole, and exciton dynamics directly. We find that the fifth-order nonlinear response is particularly sensitive to the charge transfer process. While third-order 2D spectroscopy detects the correlation between two coherences, fifth-order 2D spectroscopy (2D population spectroscopy) is here designed to detect correlations between the excited states during two different time periods.

  18. First Analysis of the Space Charge Effects on a Third Order Coupled Resonance Proc. HB2016 Malmo, Sweden

    CERN Document Server

    Franchetti, Giuliano; Huschauer, Alexander; Schmidt, Frank; Wasef, Raymond

    2017-01-01

    The effect of space charge on bunches stored for long term in a nonlinear lattice can be severe for beam survival. This may be the case in projects as SIS100 at GSI or LIU at CERN. In 2012, for the first time, the effect of space charge on a normal third order coupled resonance was investigated at the CERN-PS. The experimental results have highlighted an unprecedented asymmetric beam response: in the vertical plane the beam exhibits a thick halo, while the horizontal profile has only core growth. The quest for explaining these results requires a journey through the 4 dimensional dynamics of the coupled resonance investigating the fixed-lines, and requires a detailed code-experiment benchmarking also including beam profile benchmarking. This proceeding gives a short summary of the experimental results of the 2012 PS measurements, and address an interpretation based on the dynamics the fixed-lines.

  19. Electron density characteristics and charge transfer effect of hydrogen bond O-H···Pt(II): atoms in molecules study and natural bond orbital analysis

    Science.gov (United States)

    Zhang, Guiqiu; Li, Xiwen; Li, Yan; Chen, Dezhan

    2013-11-01

    In this report, we extended the works of Rizzato et al. [Angew. Chem. Int. Ed. 49, 7440 (2010)] on the nature of O-H...Pt hydrogen bond in trans-[PtCl2(NH3)(N-glycine)].H2O(1.H2O) complex, by computational study of O-H...Pt interaction in [NBu4][Pt(C6F5)3(8-hydroxyquinaldine)], with emphasis on charge transfer effect in this interaction of platinum(II) and hydrogen atom. According to the crystallographic geometry reported by José María Casas et al., [NBu4][Pt(C6F5)3(8-hydroxyquinaldine)] possesses one O-H...Pt hydrogen bridging interaction, similar to the case in trans-[PtCl2(NH3)(N-glycine)].H2O(1.H2O) complex. On the basis of topological criteria of electron density, we characterised this O-H...Pt interaction. Charge transferred between platinum(II) and σ*O-H orbital in this complex was calculated by using NBO method. The stabilised energy associated to charge transfer was estimated using a direct proportionality, that is 2-3 eV per electron transferred. Charge transfer effects in O-H...Pt hydrogen bonds were studied for these two complexes. Our results indicate that the interaction of O-H...Pt is closed-shell in nature with significant charge transfer, and that charge transfer effect is not negligible in the interaction of O-H...Pt. The second conclusion is different from the result of Rizzato et al.

  20. Coexistence of charge order and antiferromagnetism in (TMTTF){sub 2}SbF{sub 6}: NMR study

    Energy Technology Data Exchange (ETDEWEB)

    Nomura, K., E-mail: knmr@phys.sci.hokudai.ac.jp; Yamamoto, M.; Matsunaga, N.; Hirose, S.; Shimohara, N.; Satoh, T.; Isome, T.; Liu, Y.; Kawamoto, A.

    2015-03-01

    The electronic state of (TMTTF){sub 2}SbF{sub 6} was investigated by the {sup 1}H and {sup 13}C NMR measurements. The temperature dependence of T{sub 1}{sup −1} in {sup 1}H NMR shows a sharp peak associated with the antiferromagnetic transition at T{sub AF}=6 K. The temperature dependence of T{sub 1}{sup −1} is described by the power law T{sup 2.4} below T{sub AF}. This suggests the nodal gapless spin wave excitation in antiferromagnetic phase. In {sup 13}C NMR, two sharp peaks at high temperature region, associated with the inner and the outer carbon sites in TMTTF dimer, split into four peaks below 150 K. It indicates that the charge disproportionation occurs. The degree of charge disproportionation Δρ is estimated as (0.25±0.09)e from the chemical shift difference. This value of Δρ is consistent with that obtained from the infrared spectroscopy. In the antiferromagnetic state (AFI), the observed line shape is well fitted by eight Lorentzian peaks. This suggests that the charge order with the same degree still remains in the AF state. From the line assignment, the AF staggered spin amplitude is obtained as 0.70 μ{sub B} and 0.24 μ{sub B} at the charge rich and the poor sites, respectively. These values corresponding to almost 1 μ{sub B} per dimer are quite different from 0.11 μ{sub B} of another AF (AFII) state in (TMTTF){sub 2}Br with effective higher pressure. As a result, it is understood that the antiferromagnetic staggered spin order is stabilized on the CO state in the AFI phase of (TMTTF){sub 2}SbF{sub 6}.

  1. Gummel Symmetry Test on charge based drain current expression using modified first-order hyperbolic velocity-field expression

    Science.gov (United States)

    Singh, Kirmender; Bhattacharyya, A. B.

    2017-03-01

    Gummel Symmetry Test (GST) has been a benchmark industry standard for MOSFET models and is considered as one of important tests by the modeling community. BSIM4 MOSFET model fails to pass GST as the drain current equation is not symmetrical because drain and source potentials are not referenced to bulk. BSIM6 MOSFET model overcomes this limitation by taking all terminal biases with reference to bulk and using proper velocity saturation (v -E) model. The drain current equation in BSIM6 is charge based and continuous in all regions of operation. It, however, adopts a complicated method to compute source and drain charges. In this work we propose to use conventional charge based method formulated by Enz for obtaining simpler analytical drain current expression that passes GST. For this purpose we adopt two steps: (i) In the first step we use a modified first-order hyperbolic v -E model with adjustable coefficients which is integrable, simple and accurate, and (ii) In the second we use a multiplying factor in the modified first-order hyperbolic v -E expression to obtain correct monotonic asymptotic behavior around the origin of lateral electric field. This factor is of empirical form, which is a function of drain voltage (vd) and source voltage (vs) . After considering both the above steps we obtain drain current expression whose accuracy is similar to that obtained from second-order hyperbolic v -E model. In modified first-order hyperbolic v -E expression if vd and vs is replaced by smoothing functions for the effective drain voltage (vdeff) and effective source voltage (vseff), it will as well take care of discontinuity between linear to saturation regions of operation. The condition of symmetry is shown to be satisfied by drain current and its higher order derivatives, as both of them are odd functions and their even order derivatives smoothly pass through the origin. In strong inversion region and technology node of 22 nm the GST is shown to pass till sixth-order

  2. Small Orbits

    CERN Document Server

    Borsten, L; Ferrara, S; Marrani, A; Rubens, W

    2012-01-01

    We study both the "large" and "small" U-duality charge orbits of extremal black holes appearing in D = 5 and D = 4 Maxwell-Einstein supergravity theories with symmetric scalar manifolds. We exploit a formalism based on cubic Jordan algebras and their associated Freudenthal triple systems, in order to derive the minimal charge representatives, their stabilizers and the associated "moduli spaces". After recalling N = 8 maximal supergravity, we consider N = 2 and N = 4 theories coupled to an arbitrary number of vector multiplets, as well as N = 2 magic, STU, ST^2 and T^3 models. While the STU model may be considered as part of the general N = 2 sequence, albeit with an additional triality symmetry, the ST^2 and T^3 models demand a separate treatment, since their representative Jordan algebras are Euclidean or only admit non-zero elements of rank 3, respectively. Finally, we also consider minimally coupled N = 2, matter coupled N = 3, and "pure" N = 5 theories.

  3. Native defect induced charge and ferromagnetic spin ordering and coexisting electronic phases in CoO epitaxial thin film

    Energy Technology Data Exchange (ETDEWEB)

    Negi, D. S., E-mail: devendranegi@jncasr.ac.in, E-mail: ranjan@jncasr.ac.in; Loukya, B.; Datta, R., E-mail: devendranegi@jncasr.ac.in, E-mail: ranjan@jncasr.ac.in [International Centre for Materials Science, Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore 560064 (India); Chemistry and Physics of Materials Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore 560064 (India)

    2015-12-07

    We report on the observation of Co vacancy (V{sub Co}) induced charge ordering and ferromagnetism in CoO epitaxial thin film. The ordering is associated with the coexistence of commensurate, incommensurate, and discommensurate electronic phases. Density functional theory calculation indicates the origin of ordering in Co atoms undergoing high spin to low spin transition immediately surrounding the V{sub Co(16.6 at. %)}. Electron magnetic chiral dichroism experiment confirms the ferromagnetic signal at uncompensated Co spins. Such a native defects induced coexistence of different electronic phases at room temperature in a simple compound CoO is unique and adds to the richness of the field with the possibility of practical device application.

  4. Three-Dimensional Charge Density Wave Order in YBa2Cu3O6.67 at High Magnetic Fields

    Energy Technology Data Exchange (ETDEWEB)

    Gerber, S.; Jang, H.; Nojiri, H.; Matsuzawa, S.; Yasumura, H.; Bonn, D. A.; Liang, R.; Hardy, W.; Islam, Z.; Lee, W. -S.; Zhu, D.; Lee, J. -S.

    2015-11-20

    Charge density wave (CDW) correlations have been shown to universally exist in cuprate superconductors. However, their nature at high fields inferred from nuclear magnetic resonance is distinct from that measured by x-ray scattering at zero and low fields. Here we combine a pulsed magnet with an x-ray free electron laser to characterize the CDW in YBa2Cu3O6.67 via x-ray scattering in fields up to 28 Tesla. While the zero-field CDW order, which develops below T ~ 150 K, is essentially two-dimensional, at lower temperature and beyond 15 Tesla, another three-dimensionally ordered CDW emerges. The field-induced CDW onsets around the zero-field superconducting transition temperature, yet the incommensurate inplane ordering vector is field-independent. This implies that the two forms of CDW and hightemperature superconductivity are intimately linked.

  5. Excited State Studies of Polyacenes Using the All-Order Constricted Variational Density Functional Theory with Orbital Relaxation.

    Science.gov (United States)

    Senn, Florian; Krykunov, Mykhaylo

    2015-10-22

    For the polyacenes series from naphthalene to hexacene, we present the vertical singlet excitation energies 1 (1)La and 1 (1)Lb, as well as the first triplet excitation energies obtained by the all-order constricted variational density functional theory with orbital relaxation (R-CV(∞)-DFT). R-CV(∞)-DFT is a further development of variational density functional theory (CV(∞)-DFT), which has already been successfully applied for the calculation of the vertical singlet excitation energies (1)La and (1)Lb for polyacenes,15 and we show that one obtains consistent excitation energies using the local density approximation as a functional for singlet as well as for triplet excitations when going beyond the linear response theory. Furthermore, we apply self-consistent field density functional theory (ΔSCF-DFT) and compare the obtained excitation energies for the first triplet excitations T1, where, due to the character of the transition, ΔSCF-DFT and R-CV(∞)-DFT become numerically equivalent, and for the singlet excitations 1 (1)La and 1 (1)Lb, where the two methods differ.

  6. Solution set on the natural satellite formation orbits under first-order earth's non-spherical perturbation

    Institute of Scientific and Technical Information of China (English)

    Humei Wang; Wei Yang; Junfeng Li

    2005-01-01

    Using the reference orbital element approach, the precise governing equations for the relative motion of formation flight are formulated. A number of ideal formations with respect to an elliptic orbit can be designed based on the relative motion analysis from the equations. The features of the oscillating reference orbital elements are studied by using the perturbation theory. The changes in the relative orbit under perturbation are divided into three categories, termed scale enlargement, drift and distortion respectively. By properly choosing the initial mean orbital elements for the leader and follower satellites, the deviations from originally regular formation orbit caused by the perturbation can be suppressed. Thereby the natural formation is set up. It behaves either like non-disturbed or need little control to maintain.The presented reference orbital element approach highlights the kinematics properties of the relative motion and is convenient to incorporate the results of perturbation analysis on orbital elements. This method of formation design has advantages over other methods in seeking natural formation and in initializing formation.

  7. Order and creep in flux lattices and charge density wave pinned by planar defects.

    Science.gov (United States)

    Petković, Aleksandra; Nattermann, Thomas

    2008-12-31

    The influence of randomly distributed point impurities and planar defects on the order and transport in type-II superconductors and related systems is considered theoretical. For random planar defects of identical orientation, the flux line lattice exhibits a new glassy phase with diverging shear and tilt modulus, a transverse Meissner effect, large sample to sample fluctuations of the susceptibility, and an exponential decay of translational long range order. The flux creep resistivity for currents J parallel to the defects is p(J) to approximately exp-(J0/J)mu with mu = 3/2. Strong disorder enforces an array of dislocations to relax shear

  8. QSPR Calculation of Normal Boiling Points of Organic Molecules Based on the Use of Correlation Weighting of Atomic Orbitals with Extended Connectivity of Zero- and First-Order Graphs of Atomic Orbitals

    Directory of Open Access Journals (Sweden)

    Eduardo A. Castro

    2004-12-01

    Full Text Available We report the results of a calculation of the normal boiling points of a representative set of 200 organic molecules through the application of QSPR theory. For this purpose we have used a particular set of flexible molecular descriptors, the so called Correlation Weighting of Atomic Orbitals with Extended Connectivity of Zero- and First-Order Graphs of Atomic Orbitals. Although in general the results show suitable behavior to predict this physical chemistry property, the existence of some deviant behaviors points to a need to complement this index with some other sort of molecular descriptors. Some possible extensions of this study are discussed.

  9. Novel electronic ferroelectricity in an organic charge-order insulator investigated with terahertz-pump optical-probe spectroscopy

    Science.gov (United States)

    Yamakawa, H.; Miyamoto, T.; Morimoto, T.; Yada, H.; Kinoshita, Y.; Sotome, M.; Kida, N.; Yamamoto, K.; Iwano, K.; Matsumoto, Y.; Watanabe, S.; Shimoi, Y.; Suda, M.; Yamamoto, H. M.; Mori, H.; Okamoto, H.

    2016-02-01

    In electronic-type ferroelectrics, where dipole moments produced by the variations of electron configurations are aligned, the polarization is expected to be rapidly controlled by electric fields. Such a feature can be used for high-speed electric-switching and memory devices. Electronic-type ferroelectrics include charge degrees of freedom, so that they are sometimes conductive, complicating dielectric measurements. This makes difficult the exploration of electronic-type ferroelectrics and the understanding of their ferroelectric nature. Here, we show unambiguous evidence for electronic ferroelectricity in the charge-order (CO) phase of a prototypical ET-based molecular compound, α-(ET)2I3 (ET:bis(ethylenedithio)tetrathiafulvalene), using a terahertz pulse as an external electric field. Terahertz-pump second-harmonic-generation(SHG)-probe and optical-reflectivity-probe spectroscopy reveal that the ferroelectric polarization originates from intermolecular charge transfers and is inclined 27° from the horizontal CO stripe. These features are qualitatively reproduced by the density-functional-theory calculation. After sub-picosecond polarization modulation by terahertz fields, prominent oscillations appear in the reflectivity but not in the SHG-probe results, suggesting that the CO is coupled with molecular displacements, while the ferroelectricity is electronic in nature. The results presented here demonstrate that terahertz-pump optical-probe spectroscopy is a powerful tool not only for rapidly controlling polarizations, but also for clarifying the mechanisms of ferroelectricity.

  10. Charge-carrier relaxation dynamics in highly ordered poly( p -phenylene vinylene): Effects of carrier bimolecular recombination and trapping

    Science.gov (United States)

    Soci, Cesare; Moses, Daniel; Xu, Qing-Hua; Heeger, Alan J.

    2005-12-01

    We have studied the charge-carrier relaxation dynamics in highly ordered poly( p -phenylene vinylene) over a broad time range using fast (t>100ps) transient photoconductivity measurements. The carrier density was also monitored (t>100fs) by means of photoinduced absorption probed at the infrared active vibrational modes. We find that promptly upon charge-carrier photogeneration, the initial polaron dynamics is governed by bimolecular recombination, while later in the subnanosecond time regime carrier trapping gives rise to an exponential decay of the photocurrent. The more sensitive transient photocurrent measurements indicate that in the low excitation regime, when the density of photocarriers is comparable to that of the trapping states (˜1016cm-3) , carrier hopping between traps along with transport via extended states determines the carrier relaxation, a mechanism that is manifested by a long-lived photocurrent “tail.” This photocurrent tail is reduced by lowering the temperature and/or by increasing the excitation density. Based on these data, we develop a comprehensive kinetic model that takes into account the bipolar charge transport, the free-carrier bimolecular recombination, the carrier trapping, and the carrier recombination involving free and trapped carriers.

  11. Percolative transport in the vicinity of charge-order ferromagnetic transition in a hole-doped manganite

    Indian Academy of Sciences (India)

    Navneet K Pandey; Prahallad Padhan; R C Budhani

    2002-05-01

    We report measurements of non-linear charge transport in epitaxial (La1-Pr)0.7Ca0.3MnO3 thin films fabricated on (100) oriented SrTiO3 single crystals by pulsed laser deposition. The end members of this series, namely Pr0.7Ca0.3MnO3 and La0.7Ca0.3MnO3 are canonical charge-ordered (CO) and ferromagnetic manganites, respectively. The onset of the CO state in Pr0.7Ca0.3MnO3 is manifested by a pronounced insulating behavior below ∼ 200 K. The CO state remains stable even when a large (∼ 2 × 105 V/cm) electric field is applied across the thin film samples. However, on substitution of Pr with La, a crossover from the highly resistive CO state to a state of metallic character is observed at relatively low electric fields. The current–voltage characteristics of the samples at low temperatures show hysteretic and history dependent effects. The electric field driven charge transport in the system is modelled on the basis of an inhomogeneous medium consisting of ferromagnetic metallic clusters dispersed in a CO background.

  12. Striped superconductors: how spin, charge and superconducting orders intertwine in the cuprates

    Energy Technology Data Exchange (ETDEWEB)

    Berg, Erez; Kivelson, Steven A [Department of Physics, Stanford University, Stanford, CA 94305-4060 (United States); Fradkin, Eduardo [Department of Physics, University of Illinois at Urbana-Champaign, Urbana, IL 61801-3080 (United States); Tranquada, John M [Condensed Matter Physics and Materials Science Department, Brookhaven National Laboratory, Upton, NY 11973-5000 (United States)], E-mail: kivelson@stanford.edu

    2009-11-15

    Recent transport experiments in the original cuprate high temperature superconductor, La{sub 2-x}Ba{sub x}CuO{sub 4}, have revealed a remarkable sequence of transitions and crossovers that give rise to a form of dynamical dimensional reduction, in which a bulk crystal becomes essentially superconducting in two directions while it remains poorly metallic in the third. We identify these phenomena as arising from a distinct new superconducting state, the 'striped superconductor', in which the superconducting order is spatially modulated, so that its volume average value is zero. Here, in addition to outlining the salient experimental findings, we sketch the order parameter theory of the state, stressing some of the ways in which a striped superconductor differs fundamentally from an ordinary (uniform) superconductor, especially concerning its response to quenched randomness. We also present the results of density matrix renormalization group calculations on a model of interacting electrons in which sign oscillations of the superconducting order are established. Finally, we speculate concerning the relevance of this state to experiments in other cuprates, including recent optical studies of La{sub 2-x}Sr{sub x}CuO{sub 4} in a magnetic field, neutron scattering experiments in underdoped YBa{sub 2}Cu{sub 3}O{sub 6+x} and a host of anomalies seen in STM and ARPES studies of Bi{sub 2}Sr{sub 2}CaCu{sub 2}O{sub 8+{delta}}.

  13. Striped superconductors: how spin, charge and superconducting orders intertwine in the cuprates

    Science.gov (United States)

    Berg, Erez; Fradkin, Eduardo; Kivelson, Steven A.; Tranquada, John M.

    2009-11-01

    Recent transport experiments in the original cuprate high temperature superconductor, La2-xBaxCuO4, have revealed a remarkable sequence of transitions and crossovers that give rise to a form of dynamical dimensional reduction, in which a bulk crystal becomes essentially superconducting in two directions while it remains poorly metallic in the third. We identify these phenomena as arising from a distinct new superconducting state, the 'striped superconductor', in which the superconducting order is spatially modulated, so that its volume average value is zero. Here, in addition to outlining the salient experimental findings, we sketch the order parameter theory of the state, stressing some of the ways in which a striped superconductor differs fundamentally from an ordinary (uniform) superconductor, especially concerning its response to quenched randomness. We also present the results of density matrix renormalization group calculations on a model of interacting electrons in which sign oscillations of the superconducting order are established. Finally, we speculate concerning the relevance of this state to experiments in other cuprates, including recent optical studies of La2-xSrxCuO4 in a magnetic field, neutron scattering experiments in underdoped YBa2Cu3O6+x and a host of anomalies seen in STM and ARPES studies of Bi2Sr2CaCu2O8+δ.

  14. Elastic instabilities in an antiferromagnetically ordered phase of the orbitally frustrated spinel GeCo2O4

    Science.gov (United States)

    Watanabe, Tadataka; Hara, Shigeo; Ikeda, Shin-Ichi; Tomiyasu, Keisuke

    2011-07-01

    Ultrasound velocity measurements of the orbitally frustrated spinel GeCo2O4 reveal unique elastic anomalies within the antiferromagnetic phase. Temperature dependence of shear moduli exhibits a minimum within the antiferromagnetic phase, suggesting the coupling of shear acoustic phonons to molecular spin-orbit excitations. Magnetic-field dependence of elastic moduli exhibits diplike anomalies, being interpreted as magnetic-field-induced metamagnetic and structural transitions. These elastic anomalies suggest that the survival of geometrical frustration, and the interplay of spin, orbital, and lattice degrees of freedom evoke a set of phenomena in the antiferromagnetic phase.

  15. Third-order TRANSPORT: A computer program for designing charged particle beam transport systems

    Energy Technology Data Exchange (ETDEWEB)

    Carey, D.C. [Fermi National Accelerator Lab., Batavia, IL (United States); Brown, K.L.; Rothacker, F. [Stanford Linear Accelerator Center, Menlo Park, CA (United States)

    1995-05-01

    TRANSPORT has been in existence in various evolutionary versions since 1963. The present version of TRANSPORT is a first-, second-, and third-order matrix multiplication computer program intended for the design of static-magnetic beam transport systems. This report discusses the following topics on TRANSPORT: Mathematical formulation of TRANSPORT; input format for TRANSPORT; summaries of TRANSPORT elements; preliminary specifications; description of the beam; physical elements; other transformations; assembling beam lines; operations; variation of parameters for fitting; and available constraints -- the FIT command.

  16. Electron-phonon interaction dressed by electronic correlations near charge ordering. Possible implications for cobaltates

    Energy Technology Data Exchange (ETDEWEB)

    Foussats, A [Facultad de Ciencias Exactas, Ingenieria y Agrimensura and Instituto de Fisica Rosario (UNR-CONICET), Avenida Pellegrini 250-2000 Rosario (Argentina); Greco, A [Facultad de Ciencias Exactas, Ingenieria y Agrimensura and Instituto de Fisica Rosario (UNR-CONICET), Avenida Pellegrini 250-2000 Rosario (Argentina); Bejas, M [Facultad de Ciencias Exactas, Ingenieria y Agrimensura and Instituto de Fisica Rosario (UNR-CONICET), Avenida Pellegrini 250-2000 Rosario (Argentina); Muramatsu, A [Institut fuer Theoretische Physik III, Universitaet Stuttgart, Pfaffenwaldring 57, D-70550 Stuttgart (Germany)

    2006-12-20

    We consider possible routes to superconductivity on the basis of the t-J-V model plus phonons on the triangular lattice. We studied the stability conditions for the homogeneous Fermi liquid (HFL) phase against different broken symmetry phases. Besides the {radical}3 x{radical}3 CDW phase, triggered by the nearest-neighbour Coulomb interaction V, we have found that the HFL is unstable, at very low doping, against a bond-ordered phase due to J. We also discuss the occurrence of phase separation at low doping and V. The interplay between the electron-phonon interaction and correlations near the {radical}3 x{radical}3 CDW leads to superconductivity in the unconventional next-nearest-neighbour f-wave (NNN-f) channel with a dome shape for T{sub c} around x{approx}0.35, and with values of a few kelvin. Near the bond-ordered phase at low doping we found tendencies to superconductivity with d-wave symmetry for finite J and x<0.15. Possible implications for cobaltates are discussed.

  17. Remarkable Stability of Charge Density Wave Order in La1.875 Ba0.125 CuO4

    Science.gov (United States)

    Chen, X. M.; Thampy, V.; Mazzoli, C.; Barbour, A. M.; Miao, H.; Gu, G. D.; Cao, Y.; Tranquada, J. M.; Dean, M. P. M.; Wilkins, S. B.

    2016-10-01

    The occurrence of charge-density-wave (CDW) order in underdoped cuprates is now well established, although the precise nature of the CDW and its relationship with superconductivity is not. Theoretical proposals include contrasting ideas such as that pairing may be driven by CDW fluctuations or that static CDWs may intertwine with a spatially modulated superconducting wave function. We test the dynamics of CDW order in La1.825 Ba0.125 CuO4 by using x-ray photon correlation spectroscopy at the CDW wave vector, detected resonantly at the Cu L3 edge. We find that the CDW domains are strikingly static, with no evidence of significant fluctuations up to 2 ¾ h . We discuss the implications of these results for some of the competing theories.

  18. Remarkable Stability of Charge Density Wave Order in La_{1.875}Ba_{0.125}CuO_{4}.

    Science.gov (United States)

    Chen, X M; Thampy, V; Mazzoli, C; Barbour, A M; Miao, H; Gu, G D; Cao, Y; Tranquada, J M; Dean, M P M; Wilkins, S B

    2016-10-14

    The occurrence of charge-density-wave (CDW) order in underdoped cuprates is now well established, although the precise nature of the CDW and its relationship with superconductivity is not. Theoretical proposals include contrasting ideas such as that pairing may be driven by CDW fluctuations or that static CDWs may intertwine with a spatially modulated superconducting wave function. We test the dynamics of CDW order in La_{1.825}Ba_{0.125}CuO_{4} by using x-ray photon correlation spectroscopy at the CDW wave vector, detected resonantly at the Cu L_{3} edge. We find that the CDW domains are strikingly static, with no evidence of significant fluctuations up to 2 ¾  h. We discuss the implications of these results for some of the competing theories.

  19. Direct observation of competition between superconductivity and charge density wave order in YBa2Cu3O6.67

    DEFF Research Database (Denmark)

    Chang, J.; Blackburn, E.; Holmes, A. T.

    2012-01-01

    ). This sample has a hole doping of 0.12 per copper and a well-ordered oxygen chain superstructure. Below Tc, the application of a magnetic field suppresses superconductivity and enhances the CDW. Hence, the CDW and superconductivity in this typical high-Tc material are competing orders with similar energy...... scales, and the high-Tc superconductivity forms from a pre-existing CDW environment. Our results provide a mechanism for the formation of small Fermi surface pockets, which explain the negative Hall and Seebeck effects and the ‘Tc plateau’ in this material when underdoped.......Superconductivity often emerges in the proximity of, or in competition with, symmetry-breaking ground states such as antiferromagnetism or charge density waves (CDW). A number of materials in the cuprate family, which includes the high transition-temperature (high-Tc) superconductors, show spin...

  20. Hard X-ray diffraction study of charge stripe order in La1.48Nd0.4Sr0.12CuO4

    Science.gov (United States)

    Zimmermann, M. v.; Vigliante, A.; Niemöller, T.; Ichikawa, N.; Frello, T.; Madsen, J.; Wochner, P.; Uchida, S.; Andersen, N. H.; Tranquada, J. M.; Gibbs, D.; Schneider, J. R.

    1998-03-01

    High-energy photon diffraction is used to investigate the charge ordering previously studied by neutron diffraction in La1.48Nd0.4Sr0.12CuO4. Besides confirming the existence of superlattice peaks due to charge order, the temperature dependence of the peak intensity, width, and position has been determined with improved precision. Furthermore, we show that the scattered intensity has a sinusoidial modulation along c*, consistent with long-range Coulomb interactions between ordered charges within the CuO2 planes.

  1. Three-Body Bound States and The Triton Charge Radius; Perturbative Corrections to Next-to-next-to-leading order in Pionless Effective Field Theory

    CERN Document Server

    Vanasse, Jared

    2015-01-01

    In the three-body system of ${}^3\\mathrm{H}$ we show how perturbative corrections can be added to the leading ordering triton vertex function. Using this new scheme we calculate the triton charge form factor and use it to extract the triton charge radius to next-to-leading-order, yielding a prediction of 1.58~fm. We show that a new counter-term will be needed to predict the triton charge radius at next-to-next-to-leading order.

  2. Structural distortions, orbital ordering and physical properties of double perovskite R2CoMnO6 calculated by first-principles

    Science.gov (United States)

    Zhou, Hai Yang; Chen, Xiang Ming

    2017-04-01

    The structural distortions, orbital ordering, magnetic and electronic properties of double perovskite R2CoMnO6 (R  =  rare-earth element) have been systematically calculated by first-principles. Structural distortions, including Co–O and Mn–O bond length splitting, the antiferroelectric motions of R ions, the tilting of octahedral (the resulted Co–O–Mn bond angle) are obviously affected by the rare-earth ions’ radius. The bond length splitting behavior of Co–O and Mn–O are rather different because of the Jahn–Teller active ion Co2+ and the Jahn–Teller nonactive ion Mn4+. Taking Gd2CoMnO6 as an example, the t 2g orbitals of Co ions are predicted to be orbital ordered. That is, the spin down channel of d xz orbital for one Co ion and d yz orbital for another Co ion are basically vacant. Finally, the physical properties, including the magnetic Curie temperature and electronic band gap of R2CoMnO6 are almost linear dependent on the average value of cos2 θ (θ is the Co–O–Mn exchange-angle).

  3. Charge order and spin order in Nd0.5Sr0.5Mn1-x(Gax, Tix)O3 system

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    Magnetic properties of Nd0.5Sr0.5Mn1-x(Gax, Tix)O3 system (0.04≤x≤0.4) were inves- tigated through magnetization and electron spin resonance (ESR) measurements. It was observed that a small amount of Ti substitution for Mn will destroy the charge-ordering (CO) phase completely and induce the cluster-spin-glass phase in the system, which displays a procedure of collapse of CO and of an enhancement of spin ordering (SO) phase. In contrast, the Ga substitution for Mn induces a melt- ing of CO phase in the system. It was observed that with substitution the CO phase is suppressed gradually and the remanent CO phase is retained all the while, and withal, there is a co-existence of AFM CO phase and FM SO at low temperature. In addition, an abrupt rise of magnetization was observed in M-T curves. We attributed this abnormal phenomenon to a transition from canted AFM SO to FM SO in CO region.

  4. Charge order and spin order in Nd0.5Sr0.5Mn1-x(Gax, Tix)O3 system

    Institute of Scientific and Technical Information of China (English)

    REN QingBao; ZHU WeiTing; HONG Bo; ZHANG YuHeng

    2007-01-01

    Magnetic properties of Nd0.5Sr0.5Mn1-x(Gax,Tix)O3 system (0.04≤x≤0.4) were investigated through magnetization and electron spin resonance (ESR) measurements. It was observed that a small amount of Ti substitution for Mn will destroy the charge-ordering (CO) phase completely and induce the cluster-spin-glass phase in the system, which displays a procedure of collapse of CO and of an enhancement of spin ordering (SO) phase. In contrast, the Ga substitution for Mn induces a melting of CO phase in the system. It was observed that with substitution the CO phase is suppressed gradually and the remanent CO phase is retained all the while, and withal, there is a co-existence of AFM CO phase and FM SO at low temperature. In addition, an abrupt rise of magnetization was observed in M-Tcurves. We attributed this abnormal phenomenon to a transition from canted AFM SO to FM SO in CO region.

  5. The gravitational Hamiltonian, first order action, Poincar\\'e charges and surface terms

    CERN Document Server

    Corichi, Alejandro

    2015-01-01

    We consider the issue of attaining a consistent Hamiltonian formulation, after a 3+1 splitting, of a well-defined action principle for asymptotically flat gravity. More precisely, our starting point is the gravitational first order Holst action with surface terms and fall-off conditions that make the variational principle and the covariant phase space formulation well-defined for asymptotically flat spacetimes. Keeping all surface terms and paying due attention to subtleties that arise from the different cut-offs at infinity, we give a derivation of the gravitational Hamiltonian starting from this action. The 3+1 decomposition and time gauge fixing results in a well-defined Hamiltonian action and a well-defined Hamiltonian formulation for the standard -and more general- asymptotic ADM conditions. Unlike the case of the Einstein-Hilbert action with Gibbons-Hawking-York or Hawking-Horowitz terms, here we {\\it {do}} recover the ADM energy-momentum from the covariant surface term also when more general variations...

  6. Emergent spin-valley-orbital physics by spontaneous parity breaking

    Science.gov (United States)

    Hayami, Satoru; Kusunose, Hiroaki; Motome, Yukitoshi

    2016-10-01

    The spin-orbit coupling in the absence of spatial inversion symmetry plays an important role in realizing intriguing electronic states in solids, such as topological insulators and unconventional superconductivity. Usually, the inversion symmetry breaking is inherent in the lattice structures, and hence, it is not easy to control these interesting properties by external parameters. We here theoretically investigate the possibility of generating the spin-orbital entanglement by spontaneous electronic ordering caused by electron correlations. In particular, we focus on the centrosymmetric lattices with local asymmetry at the lattice sites, e.g. zigzag, honeycomb, and diamond structures. In such systems, conventional staggered orders, such as charge order and antiferromagnetic order, break the inversion symmetry and activate the antisymmetric spin-orbit coupling, which is hidden in a sublattice-dependent form in the paramagnetic state. Considering a minimal two-orbital model on a honeycomb structure, we scrutinize the explicit form of the antisymmetric spin-orbit coupling for all the possible staggered charge, spin, orbital, and spin-orbital orders. We show that the complete table is useful for understanding of spin-valley-orbital physics, such as spin and valley splitting in the electronic band structure and generalized magnetoelectric responses in not only spin but also orbital and spin-orbital channels, reflecting in peculiar magnetic, elastic, and optical properties in solids.

  7. Analytic energy derivatives for the calculation of the first-order molecular properties using the domain-based local pair-natural orbital coupled-cluster theory

    Science.gov (United States)

    Datta, Dipayan; Kossmann, Simone; Neese, Frank

    2016-09-01

    The domain-based local pair-natural orbital coupled-cluster (DLPNO-CC) theory has recently emerged as an efficient and powerful quantum-chemical method for the calculation of energies of molecules comprised of several hundred atoms. It has been demonstrated that the DLPNO-CC approach attains the accuracy of a standard canonical coupled-cluster calculation to about 99.9% of the basis set correlation energy while realizing linear scaling of the computational cost with respect to system size. This is achieved by combining (a) localized occupied orbitals, (b) large virtual orbital correlation domains spanned by the projected atomic orbitals (PAOs), and (c) compaction of the virtual space through a truncated pair natural orbital (PNO) basis. In this paper, we report on the implementation of an analytic scheme for the calculation of the first derivatives of the DLPNO-CC energy for basis set independent perturbations within the singles and doubles approximation (DLPNO-CCSD) for closed-shell molecules. Perturbation-independent one-particle density matrices have been implemented in order to account for the response of the CC wave function to the external perturbation. Orbital-relaxation effects due to external perturbation are not taken into account in the current implementation. We investigate in detail the dependence of the computed first-order electrical properties (e.g., dipole moment) on the three major truncation parameters used in a DLPNO-CC calculation, namely, the natural orbital occupation number cutoff used for the construction of the PNOs, the weak electron-pair cutoff, and the domain size cutoff. No additional truncation parameter has been introduced for property calculation. We present benchmark calculations on dipole moments for a set of 10 molecules consisting of 20-40 atoms. We demonstrate that 98%-99% accuracy relative to the canonical CCSD results can be consistently achieved in these calculations. However, this comes with the price of tightening the

  8. Charge order, metallic behavior, and superconductivity in La2-xBaxCuO4 with x=1/8.

    Science.gov (United States)

    Homes, C C; Dordevic, S V; Gu, G D; Li, Q; Valla, T; Tranquada, J M

    2006-06-30

    The ab-plane optical properties of a cleaved single crystal of La2-xBaxCuO4 for x=1/8 (Tc approximately =2.4 K) have been measured over a wide frequency and temperature range. The low-frequency conductivity is Drude-like and shows a metallic response with decreasing temperature. However, below approximately =60 K, corresponding to the onset of charge-stripe order, there is a rapid loss of spectral weight below about 40 meV. The behavior is quite different from that typically associated with the pseudogap in the normal state of the cuprates. Instead, the gapping of the normal-state single-particle excitations looks surprisingly similar to that observed in superconducting La2-xSrxCuO4, including the presence of a residual Drude peak with reduced weight.

  9. Unusual Domain Structure and Filamentary Superfluidity for 2D Hard-Core Bosons in Insulating Charge-Ordered Phase

    Science.gov (United States)

    Panov, Yu. D.; Moskvin, A. S.; Rybakov, F. N.; Borisov, A. B.

    2016-12-01

    We made use of a special algorithm for compute unified device architecture for NVIDIA graphics cards, a nonlinear conjugate-gradient method to minimize energy functional, and Monte-Carlo technique to directly observe the forming of the ground state configuration for the 2D hard-core bosons by lowering the temperature and its evolution with deviation away from half-filling. The novel technique allowed us to examine earlier implications and uncover novel features of the phase transitions, in particular, look upon the nucleation of the odd domain structure, emergence of filamentary superfluidity nucleated at the antiphase domain walls of the charge-ordered phase, and nucleation and evolution of different topological structures.

  10. Phonon dispersions and Fermi surfaces nesting explaining the variety of charge ordering in titanium-oxypnictides superconductors

    Science.gov (United States)

    Nakano, Kousuke; Hongo, Kenta; Maezono, Ryo

    2016-01-01

    There has been a puzzle between experiments and theoretical predictions on the charge ordering of layered titanium-oxypnictides superconductors. Unconventional mechanisms to explain this discrepancy have been argued so far, even affecting the understanding of superconductivity on the compound. We provide a new theoretical prediction, by which the discrepancy itself is resolved without any complicated unconventional explanation. Phonon dispersions and changes of nesting vectors in Fermi surfaces are clarified to lead to the variety of superlattice structures even for the common crystal structures when without CDW, including orthorhombic 2 × 2 × 1 one for BaTi2As2O, which has not yet been explained successfully so far, being different from tetragonal for BaTi2Sb2O and BaTi2Bi2O. The electronic structure analysis can naturally explain experimental observations about CDW including most latest ones without any cramped unconventional mechanisms. PMID:27430418

  11. Absence of superconductivity and valence bond order in the Hubbard-Heisenberg model for organic charge-transfer solids.

    Science.gov (United States)

    Gomes, N; Clay, R T; Mazumdar, S

    2013-09-25

    A frustrated, effective ½-filled band Hubbard-Heisenberg model has been proposed for describing the strongly dimerized charge-transfer solid families κ-(ET)2X and Z[Pd(dmit)2]2. In addition to showing unconventional superconductivity, these materials also exhibit antiferromagnetism, candidate spin-liquid phases, and, in the case of Z=EtMe3P, a spin-gapped phase that has sometimes been referred to as a valence bond solid. We show that neither superconductivity nor the valence bond order phase occurs within the Hubbard-Heisenberg model. We suggest that a description based on ¼-filling, that is reached when the carrier concentration per molecule instead of per dimer is considered, thus may be appropriate.

  12. Quasiparticle Scattering off Defects and Possible Bound States in Charge-Ordered YBa2 Cu3 Oy

    Science.gov (United States)

    Zhou, R.; Hirata, M.; Wu, T.; Vinograd, I.; Mayaffre, H.; Krämer, S.; Horvatić, M.; Berthier, C.; Reyes, A. P.; Kuhns, P. L.; Liang, R.; Hardy, W. N.; Bonn, D. A.; Julien, M.-H.

    2017-01-01

    We report the NMR observation of a skewed distribution of 17O Knight shifts when a magnetic field quenches superconductivity and induces long-range charge-density-wave (CDW) order in YBa2Cu3Oy . This distribution is explained by an inhomogeneous pattern of the local density of states N (EF) arising from quasiparticle scattering off, yet unidentified, defects in the CDW state. We argue that the effect is most likely related to the formation of quasiparticle bound states, as is known to occur, under specific circumstances, in some metals and superconductors (but not in the CDW state, in general, except for very few cases in 1D materials). These observations should provide insight into the microscopic nature of the CDW, especially regarding the reconstructed band structure and the sensitivity to disorder.

  13. d-Wave Superconductivity and s-Wave Charge Density Waves: Coexistence between Order Parameters of Different Origin and Symmetry

    Directory of Open Access Journals (Sweden)

    Alexander I. Voitenko

    2011-10-01

    Full Text Available A review of the theory describing the coexistence between d-wave superconductivity and s-wave charge-density-waves (CDWs is presented. The CDW gapping is identified with pseudogapping observed in high-Tc oxides. According to the cuprate specificity, the analysis is carried out for the two-dimensional geometry of the Fermi surface (FS. Phase diagrams on the σ0 − α plane—here, σ0 is the ratio between the energy gaps in the parent pure CDW and superconducting states, and the quantity 2α is connected with the degree of dielectric (CDW FS gapping—were obtained for various possible configurations of the order parameters in the momentum space. Relevant tunnel and photoemission experimental data for high-Tc oxides are compared with theoretical predictions. A brief review of the results obtained earlier for the coexistence between s-wave superconductivity and CDWs is also given.

  14. Doping effect on charge ordered structure in Mn-doped YbFe{sub 2}O{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Matsumoto, K; Koyama, T; Mori, S [Department of Materials Science, Osaka Prefecture University (Japan); Yoshii, K [Japan Atomic Energy Agency (Japan); Kambe, T; Ikeda, N, E-mail: mori@mtr.osakafu-u.ac.jp [Department of physics, Okayama University (Japan)

    2011-10-29

    Changes of charge ordered (CO) structure by partial substitution of Mn for Fe in YbFe{sub 2}O{sub 4} were investigated by a transmission electron microscope (TEM), in combination with conventional dielectric measurement. It is revealed that partial substitution of Mn{sup 2+} for Fe{sup 2+} in YbFe{sub 2}O{sub 4} destroyed drastically the CO structure with the wave vector of q = <1/3 1/3 1/2> . Consequently polar clustering structure giving rise to honeycomb-shaped diffuse streaks was found in YbFeMnO{sub 4}. The random distribution of polar clustering structure gives rise to characteristic broad dielectric dispersion.

  15. Charge-transfer mechanism for electrophilic aromatic nitration and nitrosation via the convergence of (ab initio) molecular-orbital and Marcus-Hush theories with experiments.

    Science.gov (United States)

    Gwaltney, Steven R; Rosokha, Sergiy V; Head-Gordon, Martin; Kochi, Jay K

    2003-03-19

    The highly disparate rates of aromatic nitrosation and nitration, despite the very similar (electrophilic) properties of the active species: NO(+) and NO(2)(+) in Chart 1, are quantitatively reconciled. First, the thorough mappings of the potential-energy surfaces by high level (ab initio) molecular-orbital methodologies involving extensive coupled-cluster CCSD(T)/6-31G optimizations establish the intervention of two reactive intermediates in nitration (Figure 8) but only one in nitrosation (Figure 7). Second, the same distinctive topologies involving double and single potential-energy minima (Figures 6 and 5) also emerge from the semiquantitative application of the Marcus-Hush theory to the transient spectral data. Such a striking convergence from quite different theoretical approaches indicates that the molecular-orbital and Marcus-Hush (potential-energy) surfaces are conceptually interchangeable. In the resultant charge-transfer mechanism, the bimolecular interactions of arene donors with both NO(+) and NO(2)(+) spontaneously lead (barrierless) to pi-complexes in which electron transfer is concurrent with complexation. Such a pi-complex in nitration is rapidly converted to the sigma-complex, whereas this Wheland adduct in nitrosation merely represents a high energy (transition-state) structure. Marcus-Hush analysis thus demonstrates how the strongly differentiated (arene) reactivities toward NO(+) and NO(2)(+) can actually be exploited in the quantitative development of a single coherent (electron-transfer) mechanism for both aromatic nitrosation and nitration.

  16. Impact of the various spin- and orbital-ordering processes on the multiferroic properties of orthovanadate DyVO3

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Q [Ames Laboratory; Singh, K [Laboratoire CRISMAT; Simon, C [Institut Laue Langevin; Tung, L D [University of Warwick; Balakrishnan, G [University of Warwick; Hardy, V [Laboratoire CRISMAT

    2014-07-01

    The orthovanadate DyVO3 crystal, known to exhibit multiple structural, spin-, and orbital-ordering transitions, is presently investigated on the basis of magnetization, heat capacity, resistivity, dielectric, and polarization measurements. Our main result is experimental evidence for the existence of multiferroicity below a high TC of 108 K over a wide temperature range including different spin-orbital-ordered states. The onset of ferroelectricity is found to coincide with the antiferromagnetic C-type spin-ordering transition taking place at 108 K, which indicates that DyVO3 belongs to type-II multiferroics exhibiting a coupling between magnetism and ferroelectricity. Some anomalies detected on the temperature dependence of electric polarization are discussed with respect to the nature of the spin-orbital-ordered states of the V sublattice and the degree of spin alignment in the Dy sublattice. The orthovanadates RVO3 (R= rare earth or Y) form an important new category for searching for high-TC multiferroics.

  17. Local Jahn-Teller distortions and orbital ordering in Ba3Cu1 +xSb2 -xO9 investigated by neutron scattering

    Science.gov (United States)

    Li, Bing; Louca, Despina; Feygenson, Mikhail; Brown, Craig M.; Copley, John R. D.; Iida, Kazuki

    2016-01-01

    A spin-orbital quantum liquid state is theoretically proposed in the honeycomb lattice of Ba3CuSb2O9 , enabled by dynamic short-range correlations between the spin and orbital degrees of freedom. Using neutron diffraction, the local atomic structure of Ba3Cu1 +xSb2 -xO9 at x =0 and 0.1 is obtained via the pair density function analysis. The results indicate that both compositions exhibit local Jahn-Teller (JT) distortions with the elongated CuO3 octahedral configuration. In Ba3Cu1.1Sb1.9O9 , JT ordering of the distorted CuO3 octahedra gives rise to the orthorhombic symmetry with ferro-orbital order. On the other hand, in Ba3CuSb2O9 , even though the CuO3 octahedra are JT distorted, there is no long-range ordering hence the symmetry is hexagonal. Furthermore, the local singlet excitation at 5.8 meV observed in Ba3CuSb2O9 below 50 K is absent in Ba3Cu1.1Sb1.9O9 . Instead, an excitation at 2.5 meV is observed in the latter, which is likely associated with short-range spin order.

  18. Charge deformation and orbital hybridization: intrinsic mechanisms on tunable chromaticity of Y3Al5O12:Ce3+ luminescence by doping Gd3+ for warm white LEDs.

    Science.gov (United States)

    Chen, Lei; Chen, Xiuling; Liu, Fayong; Chen, Haohong; Wang, Hui; Zhao, Erlong; Jiang, Yang; Chan, Ting-Shan; Wang, Chia-Hsin; Zhang, Wenhua; Wang, Yu; Chen, Shifu

    2015-07-15

    The deficiency of Y3Al5O12:Ce (YAG:Ce) luminescence in red component can be compensated by doping Gd(3+), thus lead to it being widely used for packaging warm white light-emitting diode devices. This article presents a systematic study on the photoluminescence properties, crystal structures and electronic band structures of (Y1-xGdx)3Al5O12: Ce(3+) using powerful experimental techniques of thermally stimulated luminescence, X-ray diffraction, X-ray absorption near edge structure (XANES), extended X-ray absorption fine structure (EXAFS) and ultraviolet photoelectron spectra (UPS) of the valence band, assisted with theoretical calculations on the band structure, density of states (DOS), and charge deformation density (CDD). A new interpretation from the viewpoint of compression deformation of electron cloud in a rigid structure by combining orbital hybridization with solid-state energy band theory together is put forward to illustrate the intrinsic mechanisms that cause the emission spectral shift, thermal quenching, and luminescence intensity decrease of YAG: Ce upon substitution of Y(3+) by Gd(3+), which are out of the explanation of the classic configuration coordinate model. The results indicate that in a rigid structure, the charge deformation provides an efficient way to tune chromaticity, but the band gaps and crystal defects must be controlled by comprehensively accounting for luminescence thermal stability and efficiency.

  19. Charge deformation and orbital hybridization: intrinsic mechanisms on tunable chromaticity of Y3Al5O12:Ce3+ luminescence by doping Gd3+ for warm white LEDs

    Science.gov (United States)

    Chen, Lei; Chen, Xiuling; Liu, Fayong; Chen, Haohong; Wang, Hui; Zhao, Erlong; Jiang, Yang; Chan, Ting-Shan; Wang, Chia-Hsin; Zhang, Wenhua; Wang, Yu; Chen, Shifu

    2015-07-01

    The deficiency of Y3Al5O12:Ce (YAG:Ce) luminescence in red component can be compensated by doping Gd3+, thus lead to it being widely used for packaging warm white light-emitting diode devices. This article presents a systematic study on the photoluminescence properties, crystal structures and electronic band structures of (Y1-xGdx)3Al5O12: Ce3+ using powerful experimental techniques of thermally stimulated luminescence, X-ray diffraction, X-ray absorption near edge structure (XANES), extended X-ray absorption fine structure (EXAFS) and ultraviolet photoelectron spectra (UPS) of the valence band, assisted with theoretical calculations on the band structure, density of states (DOS), and charge deformation density (CDD). A new interpretation from the viewpoint of compression deformation of electron cloud in a rigid structure by combining orbital hybridization with solid-state energy band theory together is put forward to illustrate the intrinsic mechanisms that cause the emission spectral shift, thermal quenching, and luminescence intensity decrease of YAG: Ce upon substitution of Y3+ by Gd3+, which are out of the explanation of the classic configuration coordinate model. The results indicate that in a rigid structure, the charge deformation provides an efficient way to tune chromaticity, but the band gaps and crystal defects must be controlled by comprehensively accounting for luminescence thermal stability and efficiency.

  20. Aharonov-Anandan effect induced by spin-orbit interaction and charge-density waves in mesoscopic rings

    Energy Technology Data Exchange (ETDEWEB)

    Yi, Y.; Bishop, A.R. [Theoretical Division and Center for Nonlinear Studies, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)

    1998-08-01

    We study the spin-dependent geometric phase effect in mesoscopic rings of charge-density-wave (CDW) materials. When electron spin is explicitly taken into account, we show that the spin-dependent Aharonov-Casher phase can have pronounced frustration effects on such CDW materials with appropriate electron filling. We show that this frustration has observable consequences for transport experiments. We identify a phase transition from a Peierls insulator to metal, which is induced by spin-dependent phase interference effects. Mesoscopic CDW materials and spin-dependent geometric phase effects, and their interplay, are becoming attractive opportunities for exploitation with the rapid development of modern fabrication technology. {copyright} {ital 1998} {ital The American Physical Society}

  1. Orbital- and spin-order sensitive nonlocal screening in Mn 2p X-ray photoemission of La1-xSrxMnO3

    Science.gov (United States)

    Hariki, A.; Yamanaka, A.; Uozumi, T.

    2016-04-01

    The Mn 2p X-ray photoemission spectra (XPS) of LaMnO3 (LMO) and hole-doped La0.7Sr0.3MnO3 (LSMO) are investigated using a dp model simulating Mn 3d and O 2p electrons under the perovskite-type crystal structure. The observed 2p XPS features, especially the low-binding-energy structure (LBES) of the 2p3/2 main line, are reproduced well using an impurity Anderson model optimized from the dp model within the dynamical mean-field approximation. The LBES in both compounds is due to the nonlocal screening (NLS) between the neighboring Mn ions in the final state, but the screening character is quite different: The NLS in LSMO directly reflects the character of the ferromagnetic metal, while that in undoped LMO the C-type orbital order between 3x^2-r2 and 3y^2-r2 orbitals in the ab-plane. We emphasize the directive nature of the NLS in the orbital order system, which can be a sensitive probe to the order pattern.

  2. Correlation Effects on Charge Order and Zero-Gap State in the Organic Conductor α-(BEDT-TTF)2I3

    Science.gov (United States)

    Tanaka, Yasuhiro; Ogata, Masao

    2016-10-01

    The effects of electron correlation in the quasi-two-dimensional organic conductor α-(BEDT-TTF)2I3 are investigated theoretically by using an extended Hubbard model with on-site and nearest-neighbor Coulomb interactions. A variational Monte Carlo method is applied to study its ground-state properties. We show that there appears a nonmagnetic horizontal-stripe charge order in which nearest-neighbor correlation functions indicate a tendency toward a spin-singlet formation on the bonds with large transfer integrals along the charge-rich stripe. Under uniaxial pressure, a first-order transition from the nonmagnetic charge order to a zero-gap state occurs. Our results on a spin correlation length in the charge-ordered state suggest that a spin gap is almost unaffected by the uniaxial pressure in spite of the suppression of the charge disproportionation. The relevance of these contrasting behaviors in spin and charge degrees of freedom to recent experimental observations is discussed.

  3. Effective one body approach to the dynamics of two spinning black holes with next-to-leading order spin-orbit coupling

    CERN Document Server

    Damour, Thibault; Schäfer, Gerhard

    2008-01-01

    Using a recent, novel Hamiltonian formulation of the gravitational interaction of spinning binaries, we extend the Effective One Body (EOB) description of the dynamics of two spinning black holes to next-to-leading order (NLO) in the spin-orbit interaction. The spin-dependent EOB Hamiltonian is constructed from four main ingredients: (i) a transformation between the ``effective'' Hamiltonian and the ``real'' one, (ii) a generalized effective Hamilton-Jacobi equation involving higher powers of the momenta, (iii) a Kerr-type effective metric (with Pad\\'e-resummed coefficients) which depends on the choice of some basic ``effective spin vector'' $\\bf{S}_{\\rm eff}$, and which is deformed by comparable-mass effects, and (iv) an additional effective spin-orbit interaction term involving another spin vector $\\bsigma$. As a first application of the new, NLO spin-dependent EOB Hamiltonian, we compute the binding energy of circular orbits (for parallel spins) as a function of the orbital frequency, and of the spin param...

  4. Research of Charging(Discharging Orderly and Optimizing Load Curve for Electric Vehicles Based on Dynamic Electric Price and V2G

    Directory of Open Access Journals (Sweden)

    Yang Shuai

    2016-01-01

    Full Text Available Firstly, using the Monte Carlo method and simulation analysis, this paper builds models for the behaviour of electric vehicles, the conventional charging model and the fast charging model. Secondly, this paper studies the impact that the number of electric vehicles which get access to power grid has on the daily load curve. Then, the paper put forwards a dynamic pricing mechanism of electricity, and studies how this dynamic pricing mechanism guides the electric vehicles to charge orderly. Last but not the least, the paper presents a V2G mechanism. Under this mechanism, electric vehicles can charge orderly and take part in the peak shaving. Research finds that massive electric vehicles’ access to the power grid will increase the peak-valley difference of daily load curve. Dynamic pricing mechanism and V2G mechanism can effectively lead the electric vehicles to take part in peak-shaving, and optimize the daily load curve.

  5. Binding of β-Amyloid (1–42) Peptide to Negatively Charged Phospholipid Membranes in the Liquid-Ordered State: Modeling and Experimental Studies

    OpenAIRE

    Ahyayauch, Hasna; Raab, Michal; Busto, Jon V.; Andraka, Nagore; Arrondo, José-Luis R.; Masserini, Massimo; Tvaroska, Igor; Goñi, Félix M.

    2012-01-01

    To explore the initial stages of amyloid β peptide (Aβ42) deposition on membranes, we have studied the interaction of Aβ42 in the monomeric form with lipid monolayers and with bilayers in either the liquid-disordered or the liquid-ordered (Lo) state, containing negatively charged phospholipids. Molecular dynamics (MD) simulations of the system have been performed, as well as experimental measurements. For bilayers in the Lo state, in the absence of the negatively charged lipids, interaction i...

  6. Orbital fluctuation theory in iron-based superconductors: s-wave superconductivity, structure transition, and impurity-induced nematic order

    OpenAIRE

    Kontani, H.; Inoue, Y.; Saito, T.; Yamakawa, Y.; Onari, S.

    2012-01-01

    The main features in iron-based superconductors would be (i) the orthorhombic transition accompanied by remarkable softening of shear modulus, (ii) high-Tc superconductivity close to the orthorhombic phase, and (iii) nematic transition in the tetragonal phase. In this paper, we present a unified explanation for them, based on the orbital fluctuation theory, considering both the e-ph and the Coulomb interaction. It is found that a small e-ph coupling constant ($\\lambda ~ 0.2$) is enough to pro...

  7. Gravitational Waves from a Particle in Circular Orbits around a Rotating Black Hole to the 11th Post-Newtonian Order

    CERN Document Server

    Fujita, Ryuichi

    2014-01-01

    We compute the energy flux of the gravitational waves radiated by a particle of mass $\\m$ in circular orbits around a rotating black hole of mass $M$ up to the 11th post-Newtonian order (11PN), i.e. $v^{22}$ beyond the leading Newtonian approximation where $v$ is the orbital velocity of the particle. By comparing the PN results for the energy flux with high precision numerical results in black hole perturbation theory, we find the region of validity in the PN approximation becomes larger with increasing PN orders. If one requires the relative error of the energy flux in the PN approximation to be less than $10^{-5}$, the energy flux at 11PN (4PN) can be used for $v\\lessapprox 0.33$ ($v\\lessapprox 0.13$). The region of validity can be further extended to $v\\lessapprox 0.4$ if one applies a resummation method to the energy flux at 11PN. We then compare the orbital phase during two-year inspiral from the PN results with the high precision numerical results. We find that for late (early) inspirals when $q\\le 0.3$...

  8. Relative equilibria of full dynamics of a rigid body with gravitational orbit-attitude coupling in a uniformly rotating second degree and order gravity field

    Science.gov (United States)

    Wang, Yue; Xu, Shijie

    2014-12-01

    The motion of a rigid body in a uniformly rotating second degree and order gravity field is a good model for the gravitationally coupled orbit-attitude motion of a spacecraft in the close proximity of an asteroid. The relative equilibria of this full dynamics model are investigated using geometric mechanics from a global point of view. Two types of relative equilibria are found based on the equilibrium conditions: one is the Lagrangian relative equilibria, at which the circular orbit of the rigid body is in the equatorial plane of the central body; the other is the non-Lagrangian relative equilibria, at which the circular orbit is parallel to but not in the equatorial plane of central body. The existences of the Lagrangian and non-Lagrangian relative equilibria are discussed numerically with respect to the parameters of the gravity field and the rigid body. The effect of the gravitational orbit-attitude coupling is especially assessed. The existence region of the Lagrangian relative equilibria is given on the plane of the system parameters. Numerical results suggest that the negative C 20 with a small absolute value and a negative C 22 with a large absolute value favor the existence of the non-Lagrangian relative equilibria. The effect of the gravitational orbit-attitude coupling of the rigid body on the existence of the non-Lagrangian relative equilibria can be positive or negative, which depends on the harmonics C 20 and C 22, and the angular velocity of the rotation of the gravity field.

  9. Expanding Proteome Coverage with CHarge Ordered Parallel Ion aNalysis (CHOPIN) Combined with Broad Specificity Proteolysis.

    Science.gov (United States)

    Davis, Simon; Charles, Philip D; He, Lin; Mowlds, Peter; Kessler, Benedikt M; Fischer, Roman

    2017-03-03

    The "deep" proteome has been accessible by mass spectrometry for some time. However, the number of proteins identified in cells of the same type has plateaued at ∼8000-10 000 without ID transfer from reference proteomes/data. Moreover, limited sequence coverage hampers the discrimination of protein isoforms when using trypsin as standard protease. Multienzyme approaches appear to improve sequence coverage and subsequent isoform discrimination. Here we expanded proteome and protein sequence coverage in MCF-7 breast cancer cells to an as yet unmatched depth by employing a workflow that addresses current limitations in deep proteome analysis in multiple stages: We used (i) gel-aided sample preparation (GASP) and combined trypsin/elastase digests to increase peptide orthogonality, (ii) concatenated high-pH prefractionation, and (iii) CHarge Ordered Parallel Ion aNalysis (CHOPIN), available on an Orbitrap Fusion (Lumos) mass spectrometer, to achieve 57% median protein sequence coverage in 13 728 protein groups (8949 Unigene IDs) in a single cell line. CHOPIN allows the use of both detectors in the Orbitrap on predefined precursor types that optimizes parallel ion processing, leading to the identification of a total of 179 549 unique peptides covering the deep proteome in unprecedented detail.

  10. Competitive adsorption and ordered packing of counterions near highly charged surfaces: From mean-field theory to Monte Carlo simulations.

    Science.gov (United States)

    Wen, Jiayi; Zhou, Shenggao; Xu, Zhenli; Li, Bo

    2012-04-01

    Competitive adsorption of counterions of multiple species to charged surfaces is studied by a size-effect-included mean-field theory and Monte Carlo (MC) simulations. The mean-field electrostatic free-energy functional of ionic concentrations, constrained by Poisson's equation, is numerically minimized by an augmented Lagrangian multiplier method. Unrestricted primitive models and canonical ensemble MC simulations with the Metropolis criterion are used to predict the ionic distributions around a charged surface. It is found that, for a low surface charge density, the adsorption of ions with a higher valence is preferable, agreeing with existing studies. For a highly charged surface, both the mean-field theory and the MC simulations demonstrate that the counterions bind tightly around the charged surface, resulting in a stratification of counterions of different species. The competition between mixed entropy and electrostatic energetics leads to a compromise that the ionic species with a higher valence-to-volume ratio has a larger probability to form the first layer of stratification. In particular, the MC simulations confirm the crucial role of ionic valence-to-volume ratios in the competitive adsorption to charged surfaces that had been previously predicted by the mean-field theory. The charge inversion for ionic systems with salt is predicted by the MC simulations but not by the mean-field theory. This work provides a better understanding of competitive adsorption of counterions to charged surfaces and calls for further studies on the ionic size effect with application to large-scale biomolecular modeling.

  11. Self-deflection of bright soliton in a separate bright-dark screening soliton pair based on higher-order space charge field

    Institute of Scientific and Technical Information of China (English)

    Zhonghua Hao(郝中华); Jinsong Liu(刘劲松)

    2003-01-01

    Based on the interaction of the separate soliton pair, the self-deflection of the bright screening soliton in a bright-dark pair is studied by taking the higher order space charge field into account. Both numerical and analytical methods are adopted to obtain the result that the higher order of space charge field can enhance the deflection process of the bright soliton and varying the peak intensity of the dark soliton can influence the self-deflection strongly. The expression of the deflection distance with the dark soliton's peak intensity is derived, and some corresponding properties of the self-deflection process are figured out.

  12. Orbital-selective charge transfer at oxygen-deficient LaAlO3/SrTiO3(001) interfaces

    Science.gov (United States)

    Ong, P. V.; Lee, Jaichan

    2013-05-01

    Density-functional theory within the local density approximation + Hubbard U approach was used to study interface electronic structures in stoichiometric and oxygen-deficient LaAlO3/SrTiO3 (LAO/STO) superlattices with regularly spaced n-type and p-type interfaces. Asymmetric behaviors between complementary n-type and p-type interfaces were revealed in terms of orbital-selective charge transfer. Extra electrons induced by oxygen vacancies at the p-type interface easily spread to the n-type interface and occupy the Ti 3dxyorbitals, while those induced by the vacancies at the n-type interface are strictly confined and reside in Ti 3dx2-y2 and/or 3d3z2-r2 orbtials. The electronic behavior of oxygen vacancies at the LAO/STO interfaces and the possibility of distinguishing between intrinsic electronic states, which are induced by the polar catastrophe, and extrinsic states due to oxygen vacancies are discussed in detail.

  13. Wigner-Mott insulator-to-insulator transition at pressure in charge-ordered Fe2OBO3

    Science.gov (United States)

    Diguet, G.; Hearne, G. R.; Sibanda, W. N.; Carleschi, E.; Musyimi, P.; Pischedda, V.; Attfield, J. P.

    2014-01-01

    Magnetic-electronic studies of mixed-valence Fe2OBO3 have shown that ionic charge order (CO) is disrupted at ˜16 GPa. The pertinent minority-spin carrier exhibits persistent intersite electron exchange Fe2+ ⇔ Fe3+ to well beyond this pressure. Temperature-dependent electrical transport measurements over an extended pressure range presented here demonstrate that the electronic structure remains gapped to well beyond 16 GPa. Extrapolation of data to higher pressure suggests that metallization will only prevail at P>50 GPa. Both the persistent gapped electronic state across the CO instability and signature of carrier confinement to Fe-Fe dimers in the Fe2+ ⇔ Fe3+ electron exchange are rationalized as crossover from a Wigner crystal (site centered) insulator to a dimer Mott (bond centered type) insulator—"Wigner-Mott transition" at ˜16 GPa. The dimer insulating state is a consequence of modulation of the relevant hopping parameter t in quasi-low-dimensional features in the structure (ribbons and chains). Complementary structural studies suggest that the a axis is appreciably more compressible than other crystallographic directions of the original monoclinic unit cell. Therefore, such a modulation in t may arise from Peierls type distortions along the a axis or else stems from intrinsic modulation in the c axis direction of the unit cell. This is aided by a monoclinic (P21/c) → orthorhombic (Pmcn) structural adjustment that is concurrent across the electronic transition. Pressure tuning of relative values of on-site U/t and intersite V/t Coulomb interaction parameters of the quasi-low-dimensional features evolve the system from site-centered to dimer-centered electron localization.

  14. NMR shielding tensors for density fitted local second-order Møller-Plesset perturbation theory using gauge including atomic orbitals.

    Science.gov (United States)

    Loibl, Stefan; Schütz, Martin

    2012-08-28

    An efficient method for the calculation of nuclear magnetic resonance (NMR) shielding tensors is presented, which treats electron correlation at the level of second-order Mo̸ller-Plesset perturbation theory. It uses spatially localized functions to span occupied and virtual molecular orbital spaces, respectively, which are expanded in a basis of gauge including atomic orbitals (GIAOs or London atomic orbitals). Doubly excited determinants are restricted to local subsets of the virtual space and pair energies with an interorbital distance beyond a certain threshold are omitted. Furthermore, density fitting is employed to factorize the electron repulsion integrals. Ordinary Gaussians are employed as fitting functions. It is shown that the errors in the resulting NMR shielding constant, introduced (i) by the local approximation and (ii) by density fitting, are very small or even negligible. The capabilities of the new program are demonstrated by calculations on some extended molecular systems, such as the cyclobutane pyrimidine dimer photolesion with adjacent nucleobases in the native intrahelical DNA double strand (ATTA sequence). Systems of that size were not accessible to correlated ab initio calculations of NMR spectra before. The presented method thus opens the door to new and interesting applications in this area.

  15. Effects of Strain on Orbital Ordering and Magnetism at the Perovskite Oxide Interfaces: LaMnO$_3$/SrMnO$_3$

    OpenAIRE

    Nanda, B. R. K.; Satpathy, S.

    2008-01-01

    We study how strain affects orbital ordering and magnetism at the interface between SrMnO$_3$ and LaMnO$_3$ from density-functional calculations and interpret the basic results in terms of a three-site Mn-O-Mn model. Magnetic interaction between the Mn atoms is governed by a competition between the antiferromagnetic superexchange of the Mn t$_{2g}$ core spins and the ferromagnetic double exchange of the itinerant e$_g$ electrons. While the core electrons are relatively unaffected by the strai...

  16. Transmission-electron-microscopy study of charge-stripe order in La1.725Sr0.275NiO4

    Science.gov (United States)

    Li, Jianqi; Zhu, Yimei; Tranquada, J. M.; Yamada, K.; Buttrey, D. J.

    2003-01-01

    We characterize the local structure and correlations of charge stripes in La1.725Sr0.275NiO4 using transmission-electron microscopy. We present direct evidence that the stripe modulation is indeed one-dimensional within each NiO2 plane. Furthermore, we show that individual stripes tend to be either site centered or bond centered, with a bias towards the former. The spacing between stripes often fluctuates about the mean separation, contributing to a certain degree of frustration of the approximate body-centered stacking along the c axis. These results confirm ideas inferred from previous neutron-diffraction measurements on doped nickelates, and demonstrate that charge-stripe order is quite different from the conventional concept of charge-density-wave order.

  17. On the origin of differential phase contrast at a locally charged and globally charge-compensated domain boundary in a polar-ordered material

    Energy Technology Data Exchange (ETDEWEB)

    MacLaren, Ian; Wang, LiQiu; McGrouther, Damien; Craven, Alan J.; McVitie, Stephen [SUPA School of Physics and Astronomy, University of Glasgow, Glasgow G12 8QQ (United Kingdom); Schierholz, Roland [Institute of Energy and Climate Research: Fundamental Electrochemistry (IEK-9), Forschungszentrum Jülich, 52425 Jülich (Germany); Kovács, András [Ernst Ruska-Centre for Microscopy and Spectroscopy with Electrons (ER-C) and Peter Grünberg Institute (PGI), Forschungszentrum Jülich GmbH, 52425 Jülich (Germany); Barthel, Juri [Ernst Ruska-Centre for Microscopy and Spectroscopy with Electrons (ER-C) and Peter Grünberg Institute (PGI), Forschungszentrum Jülich GmbH, 52425 Jülich (Germany); Central Facility for Electron Microscopy, RWTH Aachen University, 52074 Aachen (Germany); Dunin-Borkowski, Rafal E. [Ernst Ruska-Centre for Microscopy and Spectroscopy with Electrons (ER-C) and Peter Grünberg Institute (PGI), Forschungszentrum Jülich GmbH, 52425 Jülich (Germany)

    2015-07-15

    Differential phase contrast (DPC) imaging in the scanning transmission electron microscope is applied to the study of a charged antiphase domain boundary in doped bismuth ferrite. A clear differential signal is seen, which matches the expected direction of the electric field at the boundary. However, further study by scanned diffraction reveals that there is no measurable deflection of the primary diffraction disc and hence no significant free E-field in the material. Instead, the DPC signal arises from a modulation of the intensity profile within the primary diffraction disc in the vicinity of the boundary. Simulations are used to show that this modulation arises purely from the local change in crystallographic structure at the boundary and not from an electric field. This study highlights the care that is required when interpreting signals recorded from ferroelectric materials using both DPC imaging and other phase contrast techniques. - Highlights: • We show clear differential phase contrast (DPC) at a charged boundary. • Scanning diffraction shows that the discs do not move. • Disc deflection by electric fields is not the source of the DPC signal. • Diffraction contrast within the disc is the source of the DPC signal. • DPC and holography of E fields is difficult due to diffraction contrast.

  18. Ultrafast Mid-infrared Spectroscopy of the Charge- and Spin-Ordered Nickelate La1.75Sr0.25NiO4

    Directory of Open Access Journals (Sweden)

    Shen Z.-X.

    2013-03-01

    Full Text Available We present the first ultrafast mid-infrared study of charge and spin-ordered nickelates. A sub-picosecond modulation of the optical reflectivity is observed, indicating the filling and subsequent re-establishment of the pseudogap in the time-domain.

  19. Magnetic order in α -RuCl3 : A honeycomb-lattice quantum magnet with strong spin-orbit coupling

    Science.gov (United States)

    Sears, J. A.; Songvilay, M.; Plumb, K. W.; Clancy, J. P.; Qiu, Y.; Zhao, Y.; Parshall, D.; Kim, Young-June

    2015-04-01

    We report magnetic and thermodynamic properties of single crystal α -RuCl3 , in which the Ru3+(4 d5) ion is in its low spin state and forms a honeycomb lattice. Two features are observed in both magnetic susceptibility and specific heat data; a sharp peak at 7 K and a broad hump near 10-15 K. In addition, we observe a metamagnetic transition between 5 and 10 T. Our neutron diffraction study of single crystal samples confirms that the low temperature peak in the specific heat is associated with a magnetic order with unit cell doubling along the honeycomb (100) direction, which is consistent with zigzag order, one of the types of magnetic order predicted within the framework of the Kitaev-Heisenberg model.

  20. Enhancement of Electrical Properties of TiO2- x Oxide Semiconductor by d-Orbital Ordering Using Swift Heavy Ni-Ion Irradiation at Room Temperature

    Science.gov (United States)

    Cho, S. H.; Jun, B. H.; Chung, K. B.

    2017-02-01

    The electrical properties of radiofrequency (RF)-sputtered TiO2- x films have been investigated as a function of Ni-ion irradiation dose at room temperature. The prepared TiO2- x films were irradiated with 130-MeV swift heavy Ni ions in the range from 5 × 1011 ions/cm2 to 1 × 1013 ions/cm2. Increasing the Ni-ion irradiation dose dramatically enhanced the mobility in the TiO2- x films from 2.2 cm2/V s to 1.24 × 102 cm2/V s, while the carrier concentration did not vary. To explain this change in the electrical properties of the TiO2- x films, we investigated various physical properties, namely the physical structure, molecular orbital ordering in the conduction band, and shallow/deep trap states in the band-edge area below the conduction band. We suggest that the improvement in mobility originates from the ordering of the Ti 3 d orbital in the conduction band. In addition, increase of the Ni-ion irradiation dose changed two distinct band-edge states below the conduction band.

  1. A linear- and sublinear-scaling method for calculating NMR shieldings in atomic orbital-based second-order Møller-Plesset perturbation theory.

    Science.gov (United States)

    Maurer, Marina; Ochsenfeld, Christian

    2013-05-07

    An atomic-orbital (AO) based formulation for calculating nuclear magnetic resonance chemical shieldings at the second-order Møller-Plesset perturbation theory level is introduced, which provides a basis for reducing the scaling of the computational effort with the molecular size from the fifth power to linear and for a specific nucleus to sublinear. The latter sublinear scaling in the rate-determining steps becomes possible by avoiding global perturbations with respect to the magnetic field and by solving for quantities that involve the local nuclear magnetic spin perturbation instead. For avoiding the calculation of the second-order perturbed density matrix, we extend our AO-based reformulation of the Z-vector method within a density matrix-based scheme. Our pilot implementation illustrates the fast convergence with respect to the required number of Laplace points and the asymptotic scaling behavior in the rate-determining steps.

  2. The effect of realistic nuclear charge distributions on isotope shifts and towards the extraction of higher order nuclear radial moments

    CERN Document Server

    Papoulia, A; Ekman, J

    2016-01-01

    Background: Atomic spectral lines from different isotopes display a small shift in energy, commonly referred to as the line isotope shift. One of the components of the isotope shift is the field shift, which depends on the extent and the shape of the nuclear charge density distribution. Purpose: To investigate how sensitive field shifts are with respect to variations in the nuclear size and shape and what information of nuclear charge distributions that can be extracted from measured field shifts. Methods: Nuclear properties are obtained from nuclear density functional theory calculations based on the Skyrme-Hartree-Fock-Bogoliubov approach. These results are combined with multiconfiguration Dirac-Hartree-Fock methods to obtain realistic field shifts. Results: Phenomena such as nuclear deformation and variations in the diffuseness of nuclear charge distributions give measurable contributions to the field shifts. Using a novel approach, we demonstrate the possibility to extract new information concerning the n...

  3. Next-to-next-to-leading order spin-orbit effects in the equations of motion of compact binary systems

    CERN Document Server

    Marsat, Sylvain; Faye, Guillaume; Blanchet, Luc

    2012-01-01

    We compute next-to-next-to-leading order spin contributions to the post-Newtonian equations of motion for binaries of compact objects, such as black holes or neutron stars. For maximally spinning black holes, those contributions are of third-and-a-half post-Newtonian (3.5PN) order, improving our knowledge of the equations of motion, already known for non-spinning objects up to this order. Building on previous work, we represent the rotation of the two bodies using a pole-dipole matter stress-energy tensor, and iterate Einstein's field equations for a set of potentials parametrizing the metric in harmonic coordinates. Checks of the result include the existence of a conserved energy, the approximate global Lorentz invariance of the equations of motion in harmonic coordinates, and the recovery of the motion of a spinning object on a Kerr background in the test-mass limit. We verified the existence of a contact transformation, together with a redefinition of the spin variables that makes our result equivalent to ...

  4. Higher order moments of net-charge and multiplicity distributions in p+p interactions at SPS energies from NA61/SHINE

    CERN Document Server

    Mackowiak-Pawlowska, Maja

    2016-01-01

    NA61/SHINE at the CERN SPS is a fixed-target experiment pursuing a rich physics program including measurements for heavy ion, neutrino and cosmic ray physics. The main goal of the ion program is to study the properties of the onset of deconfinement and to search for the signatures of the critical point. A specific property of the critical point, the increase in the correlation length, makes fluctuations its basic signal. Higher order moments of suitable observables are of special interest as they are more sensitive to the correlation length than typically studied second order moments. In this contribution preliminary results on higher order fluctuations of negatively charged hadron multiplicity and net-charge in p+p interactions are shown. The new data are compared with model predictions.

  5. Dynamical playground of a higher-order cubic Ginzburg-Landau equation: From orbital connections and limit cycles to invariant tori and the onset of chaos.

    Science.gov (United States)

    Achilleos, V; Bishop, A R; Diamantidis, S; Frantzeskakis, D J; Horikis, T P; Karachalios, N I; Kevrekidis, P G

    2016-07-01

    The dynamical behavior of a higher-order cubic Ginzburg-Landau equation is found to include a wide range of scenarios due to the interplay of higher-order physically relevant terms. We find that the competition between the third-order dispersion and stimulated Raman scattering effects gives rise to rich dynamics: this extends from Poincaré-Bendixson-type scenarios, in the sense that bounded solutions may converge either to distinct equilibria via orbital connections or to space-time periodic solutions, to the emergence of almost periodic and chaotic behavior. One of our main results is that third-order dispersion has a dominant role in the development of such complex dynamics, since it can be chiefly responsible (even in the absence of other higher-order effects) for the existence of periodic, quasiperiodic, and chaotic spatiotemporal structures. Suitable low-dimensional phase-space diagnostics are devised and used to illustrate the different possibilities and identify their respective parametric intervals over multiple parameters of the model.

  6. Dynamical playground of a higher-order cubic Ginzburg-Landau equation: From orbital connections and limit cycles to invariant tori and the onset of chaos

    Science.gov (United States)

    Achilleos, V.; Bishop, A. R.; Diamantidis, S.; Frantzeskakis, D. J.; Horikis, T. P.; Karachalios, N. I.; Kevrekidis, P. G.

    2016-07-01

    The dynamical behavior of a higher-order cubic Ginzburg-Landau equation is found to include a wide range of scenarios due to the interplay of higher-order physically relevant terms. We find that the competition between the third-order dispersion and stimulated Raman scattering effects gives rise to rich dynamics: this extends from Poincaré-Bendixson-type scenarios, in the sense that bounded solutions may converge either to distinct equilibria via orbital connections or to space-time periodic solutions, to the emergence of almost periodic and chaotic behavior. One of our main results is that third-order dispersion has a dominant role in the development of such complex dynamics, since it can be chiefly responsible (even in the absence of other higher-order effects) for the existence of periodic, quasiperiodic, and chaotic spatiotemporal structures. Suitable low-dimensional phase-space diagnostics are devised and used to illustrate the different possibilities and identify their respective parametric intervals over multiple parameters of the model.

  7. Molecular self ordering and charge transport in layer by layer deposited poly (3,3‴-dialkylquarterthiophene) films formed by Langmuir-Schaefer technique

    Energy Technology Data Exchange (ETDEWEB)

    Pandey, Rajiv K.; Singh, Arun Kumar; Upadhyay, C.; Prakash, Rajiv, E-mail: rprakash.mst@itbhu.ac.in [School of Materials Science and Technology, Indian Institute of Technology (Banaras Hindu University), Varanasi 221005 (India)

    2014-09-07

    The performance of π-conjugated polymer based electronic devices is directly governed by the molecular morphology of polymer aggregation, the extent to which a molecule is electronically coupled (self ordered and interacted) to neighboring molecules, and orientation. The well electronic coupled and crystalline/ordered polymer films have the potential to enhance the charge transport properties up to a benchmark. However, there is insufficient knowledge about the direct formation of large area, oriented, crystalline, and smooth films. In this study, we have presented Langmuir Schaefer technique to obtain the large area, oriented, crystalline, and smooth film of Poly (3,3‴-dialkylquarterthiophene) (PQT-12) polymer. The effect of self ordering and orientation of PQT-12 polymer on optical, morphological, and charge transport properties has been investigated. The prepared films have been characterized by UV-vis spectroscopy, Raman spectroscopy, transmission electron microscopy (TEM), selected area diffractions pattern (SAED), and atomic force microscopy (AFM) techniques. UV-vis spectra, TEM, SAED, and AFM images of monolayer films reveal the formation of well ordered and electronically coupled polymer domains. Layer by layer deposited films reveal the change in the orientation, which is confirmed by Raman spectra. Electronic properties and layer dependent charge transport properties are investigated using sandwiched structure Al/PQT-12/ITO Schottky configuration with perpendicular to the deposited films. It is observed that the charge transport properties and device electronic parameters (ideality factor and turn on voltage) are significantly changing with increasing the number of PQT-12 layers. Our study also demonstrates the charge transport between polymer crystallites and cause of deviation of ideal behavior of organic Schottky diodes. It may be further explored for improving the performance of other organic and optoelectronic devices.

  8. SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. IV. Linear-scaling second-order explicitly correlated energy with pair natural orbitals

    Science.gov (United States)

    Pavošević, Fabijan; Pinski, Peter; Riplinger, Christoph; Neese, Frank; Valeev, Edward F.

    2016-04-01

    We present a formulation of the explicitly correlated second-order Møller-Plesset (MP2-F12) energy in which all nontrivial post-mean-field steps are formulated with linear computational complexity in system size. The two key ideas are the use of pair-natural orbitals for compact representation of wave function amplitudes and the use of domain approximation to impose the block sparsity. This development utilizes the concepts for sparse representation of tensors described in the context of the domain based local pair-natural orbital-MP2 (DLPNO-MP2) method by us recently [Pinski et al., J. Chem. Phys. 143, 034108 (2015)]. Novel developments reported here include the use of domains not only for the projected atomic orbitals, but also for the complementary auxiliary basis set (CABS) used to approximate the three- and four-electron integrals of the F12 theory, and a simplification of the standard B intermediate of the F12 theory that avoids computation of four-index two-electron integrals that involve two CABS indices. For quasi-1-dimensional systems (n-alkanes), the O (" separators="N ) DLPNO-MP2-F12 method becomes less expensive than the conventional O (" separators="N5 ) MP2-F12 for n between 10 and 15, for double- and triple-zeta basis sets; for the largest alkane, C200H402, in def2-TZVP basis, the observed computational complexity is N˜1.6, largely due to the cubic cost of computing the mean-field operators. The method reproduces the canonical MP2-F12 energy with high precision: 99.9% of the canonical correlation energy is recovered with the default truncation parameters. Although its cost is significantly higher than that of DLPNO-MP2 method, the cost increase is compensated by the great reduction of the basis set error due to explicit correlation.

  9. Charge and Matter Form Factors of Two-Neutron Halo Nuclei in Halo Effective Field Theory at Next-to-leading-order

    CERN Document Server

    Vanasse, Jared

    2016-01-01

    Using halo effective field theory (EFT), an expansion in $R_{core}/R_{halo}$, where $R_{core}$ is the radius of the core and $R_{halo}$ the radius of the halo nucleus, we calculate the charge and neutron form factors of the two-neutron halo nuclei $^{11}$Li, $^{14}$Be, and $^{22}$C to next-to-leading-order (NLO) by treating them as an effective three-body system. From the form factors we extract the point charge and point matter radii, inter-neutron distance, and neutron opening angle. Agreement is found with existing experimental extractions. Results are given for the point charge and point matter radii for arbitrary neutron core scattering effective range, $\\rho_{cn}$, that can be used for predictions once $\\rho_{cn}$ is measured. Estimates for $\\rho_{cn}$ are also used to make NLO predictions. Finally, our point charge radii are compared to other halo-EFT predictions, and setting the core mass equal to the neutron mass our point charge radius is found to agree with an analytical prediction in the unitary l...

  10. Neutron scattering study of charge-ordering in R1/3Sr2/3FeO3 (R=La, Pr, Nd, Sm, and Y)

    Energy Technology Data Exchange (ETDEWEB)

    Ma, Jie [Iowa State Univ., Ames, IA (United States)

    2010-01-01

    The complicated physical phenomena in complex transition-metal oxides (TMO), such as high Tc superconductivity, colossal magnetoresistivity, metal-insulator transitions, etc., have long been the focus of intense inquiry and debate in condensed matter science, since they are related to strong electronic correlations and cannot be explained within the 'standard model' of solid state physics. These novel functionalities of the correlated electron systems have a wide range of potential for applications in industry, such as information storage, energy transportation, and so on. The charge-ordering (CO) transition is very common in TMO and there is a specific CO transition temperature, TCO. Above TCO, the charge is not ordered, which means that the electrons in a compound are itinerant and the positions of the electrons are not fixed. Below TCO, the charge is ordered, which means that the electrons are localized and the positions of the electrons are settled. Hence, the electrical conductivity of a material is changed at TCO and this transition is classified as metal-insulator transition. Usually the CO with commensurate hole doping in TMO is thought to play an important role in various cases, including the superconducting cuprates, where the spin/charge stripe formation competes with superconducting states, colossal magnetoresistive manganites, where CO competes with ferromagnetic metallic state stabilized by an external magnetic field, layered nickelates, where CO takes the form of the small polaron lattices, and layered manganites, where CO could be bothered by the correlated dynamics of spins and charges. Therefore understanding the causes and implications of CO phenomena is significantly important.

  11. The Roles of Structural Order and Intermolecular Interactions in Determining Ionization Energies and Charge-Transfer State Energies in Organic Semiconductors

    KAUST Repository

    Graham, Kenneth

    2016-08-17

    The energy landscape in organic semiconducting materials greatly influences charge and exciton behavior, which are both critical to the operation of organic electronic devices. These energy landscapes can change dramatically depending on the phases of material present, including pure phases of one molecule or polymer and mixed phases exhibiting different degrees of order and composition. In this work, ultraviolet photoelectron spectroscopy measurements of ionization energies (IEs) and external quantum efficiency measurements of charge-transfer (CT) state energies (ECT) are applied to molecular photovoltaic material systems to characterize energy landscapes. The results show that IEs and ECT values are highly dependent on structural order and phase composition. In the sexithiophene:C60 system both the IEs of sexithiophene and C60 shift by over 0.4 eV while ECT shifts by 0.5 eV depending on molecular composition. By contrast, in the rubrene:C60 system the IE of rubrene and C60 vary by ≤0.11 eV and ECT varies by ≤0.04 eV as the material composition varies. These results suggest that energy landscapes can exist whereby the binding energies of the CT states are overcome by energy offsets between charges in CT states in mixed regions and free charges in pure phases. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  12. Resistance Fluctuation Spectroscopy of Charge Stripes and Intertwined Orders in the Phase Diagram of La2-xBaxCuO4

    Science.gov (United States)

    Weis, Adam; Fizari, Mounir; Hamilton, David; Wells, Azton; Lane, Justin; Chung, So Ra; Sellappan, Pathikumar; Kriven, Waltraud; van Harlingen, Dale

    The unusual phase diagram of La2-xBaxCuO4 (LBCO) near x=1/8 doping suggests a complex intertwined relationship between high-temperature superconductivity, charge stripes, spin order, and phase coherence. The charge stripe state's short-range conductance anisotropy may be observable as fluctuations in resistance. In thin film LBCO devices grown by pulsed laser deposition, our time-resolved resistance measurements have revealed an onset of resistance noise at dopings and critical temperatures consistent with charge stripes. The phase diagram of LBCO is explored by comparing the noise onset signature of charge order to measurements of superconductivity, the Hall effect, and other phenomena. I will briefly discuss the relevance of our results in LBCO thin films and crystals to a proposed ''pair-density-wave'' state near x=1/8. This research was supported by the DOE-BES under Grant DE-SC0012368, through the Frederick Seitz Materials Research Laboratory at the University of Illinois at Urbana-Champaign. SRC was sponsored by NSF-REU 13-59126.

  13. Orbital-dependent second-order scaled-opposite-spin correlation functionals in the optimized effective potential method

    Energy Technology Data Exchange (ETDEWEB)

    Grabowski, Ireneusz, E-mail: ig@fizyka.umk.pl; Śmiga, Szymon; Buksztel, Adam [Institute of Physics, Faculty of Physics, Astronomy and Informatics, Nicolaus Copernicus University, Grudziadzka 5, 87-100 Torun (Poland); Fabiano, Eduardo [National Nanotechnology Laboratory, Istituto Nanoscienze–CNR, Via per Arnesano, I-73100 Lecce (Italy); Teale, Andrew M. [School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD (United Kingdom); Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo (Norway); Sala, Fabio Della [National Nanotechnology Laboratory, Istituto Nanoscienze–CNR, Via per Arnesano, I-73100 Lecce (Italy); Center for Biomolecular Nanotechnologies @UNILE, Istituto Italiano di Tecnologia (IIT), Via Barsanti, 73010 Arnesano (LE) (Italy)

    2014-07-14

    The performance of correlated optimized effective potential (OEP) functionals based on the spin-resolved second-order correlation energy is analysed. The relative importance of singly- and doubly- excited contributions as well as the effect of scaling the same- and opposite- spin components is investigated in detail comparing OEP results with Kohn–Sham (KS) quantities determined via an inversion procedure using accurate ab initio electronic densities. Special attention is dedicated in particular to the recently proposed scaled-opposite–spin OEP functional [I. Grabowski, E. Fabiano, and F. Della Sala, Phys. Rev. B 87, 075103 (2013)] which is the most advantageous from a computational point of view. We find that for high accuracy, a careful, system dependent, selection of the scaling coefficient is required. We analyse several size-extensive approaches for this selection. Finally, we find that a composite approach, named OEP2-SOSh, based on a post-SCF rescaling of the correlation energy can yield high accuracy for many properties, being comparable with the most accurate OEP procedures previously reported in the literature but at substantially reduced computational effort.

  14. Orbital-dependent second-order scaled-opposite-spin correlation functionals in the optimized effective potential method

    Science.gov (United States)

    Grabowski, Ireneusz; Fabiano, Eduardo; Teale, Andrew M.; Śmiga, Szymon; Buksztel, Adam; Della Sala, Fabio

    2014-07-01

    The performance of correlated optimized effective potential (OEP) functionals based on the spin-resolved second-order correlation energy is analysed. The relative importance of singly- and doubly- excited contributions as well as the effect of scaling the same- and opposite- spin components is investigated in detail comparing OEP results with Kohn-Sham (KS) quantities determined via an inversion procedure using accurate ab initio electronic densities. Special attention is dedicated in particular to the recently proposed scaled-opposite-spin OEP functional [I. Grabowski, E. Fabiano, and F. Della Sala, Phys. Rev. B 87, 075103 (2013)] which is the most advantageous from a computational point of view. We find that for high accuracy, a careful, system dependent, selection of the scaling coefficient is required. We analyse several size-extensive approaches for this selection. Finally, we find that a composite approach, named OEP2-SOSh, based on a post-SCF rescaling of the correlation energy can yield high accuracy for many properties, being comparable with the most accurate OEP procedures previously reported in the literature but at substantially reduced computational effort.

  15. Stripe and Short Range Order in the Charge Density Wave of 1 T -CuxTiSe2

    Science.gov (United States)

    Novello, A. M.; Spera, M.; Scarfato, A.; Ubaldini, A.; Giannini, E.; Bowler, D. R.; Renner, Ch.

    2017-01-01

    We study the impact of Cu intercalation on the charge density wave (CDW) in 1 T -CuxTiSe2 by scanning tunneling microscopy and spectroscopy. Cu atoms, identified through density functional theory modeling, are found to intercalate randomly on the octahedral site in the van der Waals gap and to dope delocalized electrons near the Fermi level. While the CDW modulation period does not depend on Cu content, we observe the formation of charge stripe domains at low Cu content (x domains at higher Cu content. The latter shrink with increasing Cu concentration and tend to be phase shifted. These findings invalidate a proposed excitonic pairing as the primary CDW formation mechanism in this material.

  16. Topological Domain Wall and Valley Hall Effect in Charge Ordered Phase of Molecular Dirac Fermion System α-(BEDT-TTF)2I3

    Science.gov (United States)

    Matsuno, Genki; Omori, Yukiko; Eguchi, Takaaki; Kobayashi, Akito

    2016-09-01

    The topological domain wall and valley Hall effect are theoretically investigated in the molecular conductor α-(BEDT-TTF)2I3. By using the mean-field theory in an extended Hubbard model, it is demonstrated under a cylinder boundary condition that a domain wall emerges in the charge ordered phase, and exhibits a topological nature near the phase transition to the massless Dirac Fermion phase. The topological nature is well characterized by the Berry curvature, which has opposite signs in two charge ordered phases divided by the domain wall, and gives rise to the valley Hall conductivity with opposite signs, enabling these phases to be distinguished. It is also found that the valley Hall conductivity in the tilted Dirac cones exhibits a characteristic double-peak structure as a function of chemical potential using the semi classical formalism.

  17. Evidence of an anisotropic charge-excitation gap in stripe-ordered La2-xBaxCuO4 with x=1/8

    Science.gov (United States)

    Homes, C. C.; Dordevic, S. V.; Gu, G. D.; Li, Q.; Valla, T.; Tranquada, J. M.

    2006-03-01

    The ab-plane optical properties of a cleaved single crystal of La2-xBaxCuO4 for x=1/8 (Tc˜2.4 K) have been measured over a wide frequency and temperature range. The low-frequency conductivity is Drude-like and shows a metallic response with decreasing temperature. However, below ˜60 K, corresponding to the onset of charge-stripe order, there is a rapid loss of spectral weight below about 40 meV, resulting in a major reduction in the number of free carriers. This suggests a partial gapping of the Fermi surface. Surprisingly, the sample is still metallic and becomes a superconductor at low temperature. This material is a striking example of how charge and spin stripe order, metallic behavior and superconductivity can coexist.

  18. The energetics of ordered intermetallic alloys (of the transition metals)

    Energy Technology Data Exchange (ETDEWEB)

    Watson, R.E.; Weinert, M.; Davenport, J.W. (Brookhaven National Lab., Upton, NY (United States)); Fernando, G.W. (Connecticut Univ., Storrs, CT (United States). Dept. of Physics); Bennett, L.H. (National Inst. of Standards and Technology, Gaithersburg, MD (United States). Metallurgy Div.)

    1992-01-01

    The atomically ordered phases in ordered transition metal alloys are discussed. This chapter is divided into: physical parameters controlling phase stability (Hume-Rothery, structural maps, Miedema Hamiltonian), wave functions band theory, comment on entropy terms, cohesive energies (electron promotion energies, Hund's rule on orbital effects), structural energies/stabilities of elemental solids, total energies and atomic positions, charge transfer (Au alloys, charge tailing), heats of formation of ordered compounds.

  19. The energetics of ordered intermetallic alloys (of the transition metals)

    Energy Technology Data Exchange (ETDEWEB)

    Watson, R.E.; Weinert, M.; Davenport, J.W. [Brookhaven National Lab., Upton, NY (United States); Fernando, G.W. [Connecticut Univ., Storrs, CT (United States). Dept. of Physics; Bennett, L.H. [National Inst. of Standards and Technology, Gaithersburg, MD (United States). Metallurgy Div.

    1992-10-01

    The atomically ordered phases in ordered transition metal alloys are discussed. This chapter is divided into: physical parameters controlling phase stability (Hume-Rothery, structural maps, Miedema Hamiltonian), wave functions & band theory, comment on entropy terms, cohesive energies (electron promotion energies, Hund`s rule on orbital effects), structural energies/stabilities of elemental solids, total energies and atomic positions, charge transfer (Au alloys, charge tailing), heats of formation of ordered compounds.

  20. Nature of the magnetic order in the charge-ordered cuprate La1.48Nd0.4Sr0.12CuO4

    DEFF Research Database (Denmark)

    Christensen, Niels Bech; Rønnow, H.M.; Mesot, J.;

    2007-01-01

    Using polarized neutron scattering we establish that the magnetic order in La1.48Nd0.4Sr0.12CuO4 is either (i) one dimensionally modulated and collinear, consistent with the stripe model or (ii) two dimensionally modulated with a novel noncollinear structure. The measurements rule out a number...

  1. Magnetic Fluctuations in a Charge-Ordered State of the One-Dimensional Extended Hubbard Model with a Half-Filled Band

    Science.gov (United States)

    Yoshioka, Hideo

    2002-08-01

    Magnetic properties in a charge-ordered state are examined for the extended Hubbard model at half-filling. Magnetic excitations, magnetic susceptibilities and a nuclear spin relaxation rate are calculated with taking account of fluctuations around the mean-field solution. The relevance of the present results to the observation in the 1:1 organic conductors, (TTM-TTP)I3, is discussed.

  2. Ultrafast Gigantic Photo-Response in Charge-Ordered Organic Salt (EDO-TTF)2PF6 on 10-fs time scales

    Science.gov (United States)

    Itatani, J.; Rini, M.; Cavalleri, A.; Onda, K.; Ishikawa, T.; Ogihara, S.; Koshihara, S.; Shao, X. F.; Nakano, Y.; Yamochi, H.; Saito, G.; Schoenlein, R. W.

    The initial dynamics of photo-induced phase transition in charge-ordered organic salt (EDO-TTF)2PF6 was investigated using 10-fs near-infrared laser pulses. We observed sub-20-fs gigantic photo-responses (|∆R/R|>100%) due to intra-molecular vibration and a clear signature of a structural bottleneck (~50 fs) for the first time.

  3. Charge order in La{sub 2-x}Ba{sub x}CuO{sub 4} studied by resonant soft x-ray diffraction

    Energy Technology Data Exchange (ETDEWEB)

    Weschke, Eugen; Soltwisch, Victor; Schierle, Enrico [Helmholtz-Zentrum fuer Materialien und Energie, Berlin (Germany); Wilkins, Stuart P.; Hill, John P.; Tranquada, John M. [Brookhaven National Laboratory, Upton, New York (United States); Geck, Jochen [Leibniz-Institut fuer Festkoerper- und Werkstoffforschung, Dresden (Germany); Fink, Joerg [Helmholtz-Zentrum fuer Materialien und Energie, Berlin (Germany); Leibniz-Institut fuer Festkoerper- und Werkstoffforschung, Dresden (Germany)

    2010-07-01

    La{sub 2-x}Ba{sub x}CuO{sub 4} (x=0.125 and x=0.115) was studied by x-ray diffraction at the O-K and the Cu-L{sub 3} resonances, in this way focussing on the O-2p and Cu-3d electronic structure. In both cases, pronounced charge-order superstructure peaks are observed directly below the temperature of the structural transition from the LTO into the LTT phase. This is in contrast to the case of La{sub 1.8-x}Eu{sub 0.2}Sr{sub x}CuO{sub 4}, where charge order occurs at a lower temperature than the structural phase transition. Further differences between the materials are observed in the coherence lengths of the charge order, which is significantly larger in case of La{sub 2-x}Ba{sub x}CuO{sub 4}. For the two resonances indications for a different evolution with temperature of the superstructure peaks in La{sub 2-x}Ba{sub x}CuO{sub 4} are found.

  4. Mechanism to generate a two-dimensional electron gas at the surface of the charge-ordered semiconductor BaBiO3.

    Science.gov (United States)

    Vildosola, Verónica; Güller, Francisco; Llois, Ana María

    2013-05-17

    In this Letter, we find by means of first-principles calculations a new physical mechanism to generate a two-dimensional electron gas, namely, the breaking of charge ordering at the surface of a charge-ordered semiconductor due to the incomplete oxygen environment of the surface ions. The emergence of the 2D gas is independent of the presence of oxygen vacancies or polar discontinuities; this is a self-doping effect. This mechanism might apply to many charge-ordered systems, in particular, we study the case of BaBiO(3)(001). Our calculations show that the outer layer of the Bi-terminated simulated surface turns more cubiclike and metallic while the inner layers remain in the insulating monoclinic state that the system present in the bulk form. On the other hand, the metallization does not occur for the Ba termination, a fact that makes this system appealing for nanostructuring. Finally, in view of the bulk properties of this material under doping, this particular finding sets another possible route for future exploration: the potential scenario of 2D superconductivity at the BaBiO(3) surface.

  5. Evolutionary outcomes for pairs of planets undergoing orbital migration and circularization: second order resonances and observed period ratios in Kepler's planetary systems

    CERN Document Server

    Xiang-Gruess, M

    2015-01-01

    In order to study the origin of the architectures of low mass planetary systems, we perform numerical surveys of the evolution of pairs of coplanar planets in the mass range $(1-4)\\ \\rmn{M}_{\\oplus}.$ These evolve for up to $2\\times10^7 \\rmn{yr}$ under a range of orbital migration torques and circularization rates assumed to arise through interaction with a protoplanetary disc. Near the inner disc boundary, significant variations of viscosity, interaction with density waves or with the stellar magnetic field could occur and halt migration, but allow ircularization to continue. This was modelled by modifying the migration and circularization rates. Runs terminated without an extended period of circularization in the absence of migration torques gave rise to either a collision, or a system close to a resonance. These were mostly first order with a few $\\%$ terminating in second order resonances. Both planetary eccentricities were small $< 0.1$ and all resonant angles liberated. This type of survey produced o...

  6. Strategy Design of Orderly Charging and Discharging Management for Electric Vehicles%电动汽车有序充放电管理策略设计

    Institute of Scientific and Technical Information of China (English)

    杨文海; 王敬敏; 高亚静

    2012-01-01

    随着未来电动汽车的发展与普及,将会有大量电动汽车广泛随机接入电网,其无序充放电行为将对电力系统的运行产生非常不利的影响。因此,需要有相应的政策和手段对电动汽车充放电行为进行引导。将电动汽车有序充放电管理作为研究对象,从我国实际情况出发,结合需求侧响应,研究了4种电动汽车充电负荷的负荷特性,并分别提出了对其进行有序充放电管理的建议。%With the development and popularization of electric vehicles in the future, large numbers of the electric vehicles will connect to the power grid randomly. Such disorderly charging and discharging behavior will have serious negative impacts on the operation of the electric power system. Therefore, it is necessary and urgent to launch corresponding policies and take measures to guide the charging and discharging behavior. Taking orderly charging and discharging management of EV as the research object and considering the actual situation of China, this paper investigates the characteristics of the four kinds of EV's charging loads based on the demand-side response,, and presents recommendations for orderly charging and discharging management.

  7. Magnetizability and rotational g tensors for density fitted local second-order Møller-Plesset perturbation theory using gauge-including atomic orbitals.

    Science.gov (United States)

    Loibl, Stefan; Schütz, Martin

    2014-07-14

    In this paper, we present theory and implementation of an efficient program for calculating magnetizabilities and rotational g tensors of closed-shell molecules at the level of local second-order Møller-Plesset perturbation theory (MP2) using London orbitals. Density fitting is employed to factorize the electron repulsion integrals with ordinary Gaussians as fitting functions. The presented program for the calculation of magnetizabilities and rotational g tensors is based on a previous implementation of NMR shielding tensors reported by S. Loibl and M. Schütz [J. Chem. Phys. 137, 084107 (2012)]. Extensive test calculations show (i) that the errors introduced by density fitting are negligible, and (ii) that the errors of the local approximation are still rather small, although larger than for nuclear magnetic resonance (NMR) shielding tensors. Electron correlation effects for magnetizabilities are tiny for most of the molecules considered here. MP2 appears to overestimate the correlation contribution of magnetizabilities such that it does not constitute an improvement over Hartree-Fock (when comparing to higher-order methods like CCSD(T)). For rotational g tensors the situation is different and MP2 provides a significant improvement in accuracy over Hartree-Fock. The computational performance of the new program was tested for two extended systems, the larger comprising about 2200 basis functions. It turns out that a magnetizability (or rotational g tensor) calculation takes about 1.5 times longer than a corresponding NMR shielding tensor calculation.

  8. An order of magnitude improvement in optical fiber bandwidth using spatial domain multiplexing/space division multiplexing (SDM) in conjunction with orbital angular momentum (OAM)

    Science.gov (United States)

    Murshid, Syed; Alanzi, Saud; Hridoy, Arnob; Lovell, Greg; Parhar, Gurinder; Chakravarty, Abhijit; Chowdhury, Bilas

    2014-09-01

    Spatial Domain Multiplexing/Space Division Multiplexing (SDM) can increase the bandwidth of existing and futuristic optical fibers by an order of magnitude or more. In the SDM technique, we launch multiple single mode pigtail laser sources of same wavelength into a carrier fiber at different angles. The launching angles decide the output of the carrier fiber by allocating separate spatial locations for each channel. Each channel follows a helical trajectory while traversing the length of the carrier fiber, thereby allowing spatial reuse of optical frequencies. In this endeavor we launch light from five different single mode pigtail laser sources at different angles (with respect to the axis of the carrier fiber) into the carrier fiber. Owing to helical propagation we get five distinct concentric donut shaped rings with negligible crosstalk at the output end of the fiber. These SDM channels also exhibit Orbital Angular Momentum (OAM), thereby adding an extra degree of photon freedom. We present the experimental data of five spatially multiplexed channels and compare them with simulated results to show that this technique can potentially improve the data capacity of optical fibers by an order of magnitude: A factor of five using SDM and another factor of two using OAM.

  9. Charge density wave order in 1D mirror twin boundaries of single-layer MoSe2

    Science.gov (United States)

    Barja, Sara; Wickenburg, Sebastian; Liu, Zhen-Fei; Zhang, Yi; Ryu, Hyejin; Ugeda, Miguel M.; Hussain, Zahid; Shen, Zhi-Xun; Mo, Sung-Kwan; Wong, Ed; Salmeron, Miquel B.; Wang, Feng; Crommie, Michael F.; Ogletree, D. Frank; Neaton, Jeffrey B.; Weber-Bargioni, Alexander

    2016-08-01

    We provide direct evidence for the existence of isolated, one-dimensional charge density waves at mirror twin boundaries (MTBs) of single-layer semiconducting MoSe2. Such MTBs have been previously observed by transmission electron microscopy and have been predicted to be metallic in MoSe2 and MoS2. Our low-temperature scanning tunnelling microscopy/spectroscopy measurements revealed a substantial bandgap of 100 meV opening at the Fermi energy in the otherwise metallic one-dimensional structures. We found a periodic modulation in the density of states along the MTB, with a wavelength of approximately three lattice constants. In addition to mapping the energy-dependent density of states, we determined the atomic structure and bonding of the MTB through simultaneous high-resolution non-contact atomic force microscopy. Density functional theory calculations based on the observed structure reproduced both the gap opening and the spatially resolved density of states.

  10. Temperature-induced A-B intersite charge transfer in an A-site-ordered LaCu(3)Fe(4)O(12) perovskite.

    Science.gov (United States)

    Long, Y W; Hayashi, N; Saito, T; Azuma, M; Muranaka, S; Shimakawa, Y

    2009-03-05

    Changes of valence states in transition-metal oxides often cause significant changes in their structural and physical properties. Chemical doping is the conventional way of modulating these valence states. In ABO(3) perovskite and/or perovskite-like oxides, chemical doping at the A site can introduce holes or electrons at the B site, giving rise to exotic physical properties like high-transition-temperature superconductivity and colossal magnetoresistance. When valence-variable transition metals at two different atomic sites are involved simultaneously, we expect to be able to induce charge transfer-and, hence, valence changes-by using a small external stimulus rather than by introducing a doping element. Materials showing this type of charge transfer are very rare, however, and such externally induced valence changes have been observed only under extreme conditions like high pressure. Here we report unusual temperature-induced valence changes at the A and B sites in the A-site-ordered double perovskite LaCu(3)Fe(4)O(12); the underlying intersite charge transfer is accompanied by considerable changes in the material's structural, magnetic and transport properties. When cooled, the compound shows a first-order, reversible transition at 393 K from LaCu(2+)(3)Fe(3.75+)(4)O(12) with Fe(3.75+) ions at the B site to LaCu(3+)(3)Fe(3+)(4)O(12) with rare Cu(3+) ions at the A site. Intersite charge transfer between the A-site Cu and B-site Fe ions leads to paramagnetism-to-antiferromagnetism and metal-to-insulator isostructural phase transitions. What is more interesting in relation to technological applications is that this above-room-temperature transition is associated with a large negative thermal expansion.

  11. Charge ordering in Ni1 +/Ni2 + nickelates: La4Ni3O8 and La3Ni2O6

    Science.gov (United States)

    Botana, Antia S.; Pardo, Victor; Pickett, Warren E.; Norman, Michael R.

    2016-08-01

    Ab initio calculations allow us to establish a close connection between the Ruddlesden-Popper layered nickelates and cuprates not only in terms of filling of d levels (close to d9) but also because they show Ni1 +(S =1 /2 ) /Ni2 +(S =0 ) stripe ordering. The insulating charge-ordered ground state is obtained from a combination of structural distortions and magnetic order. The Ni2 + ions are in a low-spin configuration (S =0 ) yielding an antiferromagnetic arrangement of Ni1 + S =1 /2 ions like the long-sought spin-1/2 antiferromagnetic insulator analog of the cuprate parent materials. The analogy extends further with the main contribution to the bands near the Fermi energy coming from hybridized Ni dx2-y2 and O p states.

  12. Charged polymers in the attractive regime: a first order transition from Brownian scaling to four points localization

    CERN Document Server

    Hu, Yueyun; Wouts, Marcel

    2010-01-01

    We study a quenched charged-polymer model, introduced by Garel and Orland in 1988, that reproduces the folding/unfolding transition of biopolymers. We prove that, below the critical inverse temperature, the polymer is delocalized in the sense that: (1) The rescaled trajectory of the polymer converges to the Brownian path; and (2) The partition function remains bounded. At the critical inverse temperature, we show that the maximum time spent at points jumps discontinuously from 0 to a positive fraction of the number of monomers, in the limit as the number of monomers tends to infinity. Finally, when the critical inverse temperature is large, we prove that the polymer collapses in the sense that a large fraction of its monomers live on four adjacent positions, and its diameter grows only logarithmically with the number of the monomers. Our methods also provide some insight into the annealed phase transition and at the transition due to a pulling force; both phase transitions are shown to be discontinuous.

  13. Effects of Magnetic Field on Charge-Ordering Transitions in La2CuO4.08 and Pr0.5Sr0.5MnO3

    Institute of Scientific and Technical Information of China (English)

    李建奇; 陈玲; 虞红春; 松井良夫; 赵忠贤

    2003-01-01

    The applied magnetic field can result in evident changes on the charge-ordering transitions in both Cu-based high Tc superconductors and Mn-based colossal magnetioresistance materials. Alternations of charge modulation and melting of well-defined charge stripes can be commonly observed when the magnetic field is over 2 T. We herein present the experimental data obtained in LaCuO4.08 and Pr0.5Sr0.5MnO3 materials, illustrating this kind of interesting phenomena at low temperatures. In particular, some essential structural features alternating along with charge-ordering transition have been discussed.

  14. Model for the high-temperature oxygen-ordering thermodynamics in YBa2Cu3O6+x - inclusion of electron spin and charge degrees of freedom

    DEFF Research Database (Denmark)

    Schleger, P.; Hardy, W.N.; Casalta, H.

    1994-01-01

    A lattice-gas model for the high temperature oxygen-ordering thermodynamics in YBa2Cu3O6+x is presented, which assumes constant effective pair interactions between oxygen atoms and includes in a simple fashion the effect of the electron spin and charge degrees of freedom. This is done using...... a commonly utilized picture relating the creation of mobile electron holes and unpaired spins to the insertion of oxygen into the basal plane. The model is solved using the nearest-neighbor square approximation of the cluster-variation method. In addition, preliminary Monte Carlo results using next...

  15. Magnetic order and spin-orbit coupled Mott state in double perovskite (La$_{1-x}$Sr$_x$)$_2$CuIrO$_6$

    CERN Document Server

    Zhu, W K; Tong, W; Ling, L; Starr, M; Wang, J M; Yang, W C; Losovyj, Y; Zhou, H D; Wang, Y Q; Lee, P -H; Wang, Y -K; Lu, Chi-Ken; Zhang, S X

    2016-01-01

    Double-perovskite oxides that contain both 3d and 5d transition metal elements have attracted growing interest as they provide a model system to study the interplay of strong electron interaction and large spin-orbit coupling (SOC). Here, we report on experimental and theoretical studies of the magnetic and electronic properties of double-perovskites (La$_{1-x}$Sr$_x$)$_2$CuIrO$_6$ ($x$ = 0.0, 0.1, 0.2, and 0.3). The undoped La$_2$CuIrO$_6$ undergoes a magnetic phase transition from paramagnetism to antiferromagnetism at T$_N$ $\\sim$ 74 K and exhibits a weak ferromagnetic behavior below $T_C$ $\\sim$ 52 K. Two-dimensional magnetism that was observed in many other Cu-based double-perovskites is absent in our samples, which may be due to the existence of weak Cu-Ir exchange interaction. First-principle density-functional theory (DFT) calculations show canted antiferromagnetic (AFM) order in both Cu$^{2+}$ and Ir$^{4+}$ sublattices, which gives rise to weak ferromagnetism. Electronic structure calculations sugges...

  16. Next-to-leading-order electroweak corrections to the production of four charged leptons at the LHC

    CERN Document Server

    Biedermann, Benedikt; Dittmaier, Stefan; Hofer, Lars; Jager, Barbara

    2016-01-01

    We present a state-of-the-art calculation of the next-to-leading-order electroweak corrections to ZZ production, including the leptonic decays of the Z bosons into $\\mu^+\\mu^-\\mathrm{e}^+\\mathrm{e}^-$ or $\\mu^+\\mu^-\\mu^+\\mu^-$ final states. We use complete leading-order and next-to-leading-order matrix elements for four-lepton production, including contributions of virtual photons and all off-shell effects of Z bosons, where the finite Z-boson width is taken into account using the complex-mass scheme. The matrix elements are implemented into Monte Carlo programs allowing for the evaluation of arbitrary differential distributions. We present integrated and differential cross sections for the LHC at 13 TeV both for an inclusive setup where only lepton identification cuts are applied, and for a setup motivated by Higgs-boson analyses in the four-lepton decay channel. The electroweak corrections are divided into photonic and purely weak contributions. The former show the well-known pronounced tails near kinematic...

  17. 电动汽车充换电示范站中的有序充放电措施%Orderly Charge and Discharge Measures for the Battery Charging and Swapping Demonstration Stations

    Institute of Scientific and Technical Information of China (English)

    李红梅

    2013-01-01

    With the substantial increase in ownership of electric vehicles in the future, uncontrolled charge for the electric vehicles will have a significant impact on the power grid. The measures of orderly charge and discharge for the battery charging and swapping demonstration stations are introduced in Shandong province from such two aspects as vehicle to grid (V2G) system and the operations management system. In the V2G system, an intelligent bi-directional charge and discharge equipment is designed and the peak-valley price based control systems of charge and discharge and the station monitoring systems are developed. In the operations management system, the methods of battery echelon utilization and the life cycle management are proposed and the structures, working principles and technological means of both the metering and billing system and the fast battery switching system are introduced.%未来,随着电动汽车在数量上的增加,电动汽车的充电将对电网产生很大的影响.从车辆并网系统和有序充放电运营管理系统2个方面介绍了省级电动汽车充换电示范站中的有序充放电措施;在车辆并网系统方面,设计了双向智能充放电装置,探讨了基于峰谷电价的充放电控制系统和充换电监控系统;在运营管理方面,提出了电池梯次利用和全寿命周期管理方法,并阐述了有利于有序充放电的计量计费管理系统和电池快速更换系统的结构、原理和实现手段.

  18. Next-to-leading-order electroweak corrections to the production of four charged leptons at the LHC

    Science.gov (United States)

    Biedermann, Benedikt; Denner, Ansgar; Dittmaier, Stefan; Hofer, Lars; Jäger, Barbara

    2017-01-01

    We present a state-of-the-art calculation of the next-to-leading-order electroweak corrections to ZZ production, including the leptonic decays of the Z bosons into μ + μ -e+e- or μ + μ - μ + μ - final states. We use complete leading-order and next-to-leading-order matrix elements for four-lepton production, including contributions of virtual photons and all off-shell effects of Z bosons, where the finite Z-boson width is taken into account using the complex-mass scheme. The matrix elements are implemented into Monte Carlo programs allowing for the evaluation of arbitrary differential distributions. We present integrated and differential cross sections for the LHC at 13 TeV both for an inclusive setup where only lepton identification cuts are applied, and for a setup motivated by Higgs-boson analyses in the four-lepton decay channel. The electroweak corrections are divided into photonic and purely weak contributions. The former show the well-known pronounced tails near kinematical thresholds and resonances; the latter are generically at the level of ˜ -5% and reach several -10% in the high-energy tails of distributions. Comparing the results for μ + μ -e+e- and μ + μ - μ + μ - final states, we find significant differences mainly in distributions that are sensitive to the μ + μ - pairing in the μ + μ - μ + μ - final state. Differences between μ + μ -e+e- and μ + μ - μ + μ - channels due to interferences of equal-flavour leptons in the final state can reach up to 10% in off-shell-sensitive regions. Contributions induced by incoming photons, i.e. photon-photon and quark-photon channels, are included, but turn out to be phenomenologically unimportant.

  19. Temperature evolution of the magnetic excitations in charge ordered La{sub 5/3}Sr{sub 1/3}NiO{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Freeman, P G; Enderle, M [Institut Laue-Langevin, BP 156, 38042 Grenoble Cedex 9 (France); Boothroyd, A T; Ewings, R A; Prabhakaran, D [Department of Physics, Oxford University, Oxford OX1 3PU (United Kingdom); Huecker, M; Tranquada, J M [Condensed Matter Physics and Materials Science Department, Brookhaven National Laboratory, Upton, NY 11973 (United States)], E-mail: freeman@ill.fr

    2008-03-12

    Polarized- and unpolarized-neutron scattering was used to study the temperature evolution of the magnetic excitations of charge ordered La{sub 5/3}Sr{sub 1/3}NiO{sub 4}. We studied two features in detail: (i) the resonance-like scattering at 27 meV in the quasi-two-dimensional magnetic excitations from the ordered Ni{sup 2+} (S = 1) spins, and (ii) the diffuse scattering associated with quasi-one-dimensional antiferromagnetic correlations along the stripes. Although both these features persist up to at least {approx}125 K, their temperature dependences are found to be quite different. We argue from the results that the resonance-like feature observed in La{sub 2-x}Sr{sub x}NiO{sub 4} (x{approx}1/3) is not caused by a coupling between the spin dynamics of the two magnetic sub-systems.

  20. Evidence of Chiral Order in the Charge-Ordered Phase of Superconducting La1.875Ba0.125Cuo4 Single Crystals Using Polar Kerr-Effect Measurements

    Science.gov (United States)

    Karapetyan, Hovnatan; Xia, Jing; Hücker, M.; Gu, G. D.; Tranquada, J. M.; Fejer, M. M.; Kapitulnik, A.

    2014-01-01

    High resolution polar Kerr effect measurements were performed on La1.875Ba0.125CuO4 single crystals revealing that a finite Kerr signal is measured below an onset temperature TK that coincides with the charge ordering transition temperature TCO. We further show that the sign of the Kerr signal cannot be trained with the magnetic field, is found to be the same on opposite sides of the same crystal, and is odd with respect to strain in the diagonal direction of the unit cell. These observations are consistent with a chiral "gyrotropic" order above Tc for La1.875Ba0.125CuO4; similarities to other cuprates suggest that it is a universal property in the pseudogap regime.

  1. Hard-X-ray diffraction study of charge stripe order in La{sub 1.48}Nd{sub 0.4}Sr{sub 0.12}CuO{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Zimmermann, M. v.; Niemoeller, T.; Schneider, J.R. [Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany). Hamburger Synchrotronstrahlungslabor; Vigliante, A. [Physics Dept., Brookhaven National Lab., Upton, NY (United States)]|[Physics Dept., Univ. of Stony Brook, Stony Brook, NY (United States); Ichikawa, N.; Uchida, S. [Superconductivity Research Course, Univ. of Tokyo, Tokyo (Japan); Frello, T.; Madsen, J.; Andersen, N.H. [Condensed Matter Physics and Chemistry Dept., Risoe National Lab., Roskilde (Denmark); Wochner, P.; Tranquada, J.M.; Gibbs, D. [Physics Dept., Brookhaven National Lab., Upton, NY (United States)

    1998-03-15

    High-energy photon diffraction is used to investigate the charge ordering previously studied by neutron diffraction in La{sub 1.48}Nd{sub 0.4}Sr{sub 0.12}CuO{sub 4}. Besides confirming the existence of superlattice peaks due to charge order, the temperature dependence of the peak intensity, width, and position has been determined with improved precision. Furthermore, we show that the scattered intensity has a sinusoidal modulation along c{sup *}, consistent with long-range Coulomb interactions between ordered charges within the CuO{sub 2} planes. (orig.). 20 refs.

  2. Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using Constrained Density Functional Theory (CDFT) and Effective Hamiltonian Approaches at the Density Functional Theory (DFT) and Fragment-Orbital Density Functional Tight Binding (FODFTB) Level

    Energy Technology Data Exchange (ETDEWEB)

    Gillet, Natacha; Berstis, Laura; Wu, Xiaojing; Gajdos, Fruzsina; Heck, Alexander; de la Lande, Aurelien; Blumberger, Jochen; Elstner, Marcus

    2016-10-11

    In this article, four methods to calculate charge transfer integrals in the context of bridge-mediated electron transfer are tested. These methods are based on density functional theory (DFT). We consider two perturbative Green's function effective Hamiltonian methods (first, at the DFT level of theory, using localized molecular orbitals; second, applying a tight-binding DFT approach, using fragment orbitals) and two constrained DFT implementations with either plane-wave or local basis sets. To assess the performance of the methods for through-bond (TB)-dominated or through-space (TS)-dominated transfer, different sets of molecules are considered. For through-bond electron transfer (ET), several molecules that were originally synthesized by Paddon-Row and co-workers for the deduction of electronic coupling values from photoemission and electron transmission spectroscopies, are analyzed. The tested methodologies prove to be successful in reproducing experimental data, the exponential distance decay constant and the superbridge effects arising from interference among ET pathways. For through-space ET, dedicated p-stacked systems with heterocyclopentadiene molecules were created and analyzed on the basis of electronic coupling dependence on donor-acceptor distance, structure of the bridge, and ET barrier height. The inexpensive fragment-orbital density functional tight binding (FODFTB) method gives similar results to constrained density functional theory (CDFT) and both reproduce the expected exponential decay of the coupling with donor-acceptor distances and the number of bridging units. These four approaches appear to give reliable results for both TB and TS ET and present a good alternative to expensive ab initio methodologies for large systems involving long-range charge transfers.

  3. Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using Constrained Density Functional Theory (CDFT) and Effective Hamiltonian Approaches at the Density Functional Theory (DFT) and Fragment-Orbital Density Functional Tight Binding (FODFTB) Level.

    Science.gov (United States)

    Gillet, Natacha; Berstis, Laura; Wu, Xiaojing; Gajdos, Fruzsina; Heck, Alexander; de la Lande, Aurélien; Blumberger, Jochen; Elstner, Marcus

    2016-10-11

    In this article, four methods to calculate charge transfer integrals in the context of bridge-mediated electron transfer are tested. These methods are based on density functional theory (DFT). We consider two perturbative Green's function effective Hamiltonian methods (first, at the DFT level of theory, using localized molecular orbitals; second, applying a tight-binding DFT approach, using fragment orbitals) and two constrained DFT implementations with either plane-wave or local basis sets. To assess the performance of the methods for through-bond (TB)-dominated or through-space (TS)-dominated transfer, different sets of molecules are considered. For through-bond electron transfer (ET), several molecules that were originally synthesized by Paddon-Row and co-workers for the deduction of electronic coupling values from photoemission and electron transmission spectroscopies, are analyzed. The tested methodologies prove to be successful in reproducing experimental data, the exponential distance decay constant and the superbridge effects arising from interference among ET pathways. For through-space ET, dedicated π-stacked systems with heterocyclopentadiene molecules were created and analyzed on the basis of electronic coupling dependence on donor-acceptor distance, structure of the bridge, and ET barrier height. The inexpensive fragment-orbital density functional tight binding (FODFTB) method gives similar results to constrained density functional theory (CDFT) and both reproduce the expected exponential decay of the coupling with donor-acceptor distances and the number of bridging units. These four approaches appear to give reliable results for both TB and TS ET and present a good alternative to expensive ab initio methodologies for large systems involving long-range charge transfers.

  4. Orbital cellulitis

    Science.gov (United States)

    ... hemolytic streptococci may also cause orbital cellulitis. Orbital cellulitis infections in children may get worse very quickly and ... in the space around the eye. An orbital cellulitis infection can get worse very quickly. A person with ...

  5. Molecular origin of the self-assembled morphological difference caused by varying the order of charged residues in short peptides.

    Science.gov (United States)

    Deng, Li; Zhou, Peng; Zhao, Yurong; Wang, Yanting; Xu, Hai

    2014-10-30

    In order to understand how microscopic molecular interactions between short peptides determine their mesoscopic self-assembled morphology, we studied the microscopic assembled structures of the short peptides I4K2 and KI4K, which have the same amino acid composition but different sequences, by using all-atom replica exchange molecular dynamics simulation. We found that, at room temperature, the difference in amino acid sequence does not apparently alter their strong propensity of forming β-sheets but does strongly affect their assembled stable structures and their appearance probabilities. These differences result from the competition between the electrostatic and hydrophobic interactions among the side chains of the molecules, which are linked up by hydrogen bonds formed between neighboring peptide backbones. Our simulation results not only reveal the molecular origin of the self-assembled morphological difference between I4K2 and KI4K but also demonstrate in general the subtle balance between electrostatic, hydrophobic, and hydrogen bonding interactions in short-peptide self-assembly.

  6. Linear-scaling atomic orbital-based second-order Møller-Plesset perturbation theory by rigorous integral screening criteria.

    Science.gov (United States)

    Doser, Bernd; Lambrecht, Daniel S; Kussmann, Jörg; Ochsenfeld, Christian

    2009-02-14

    A Laplace-transformed second-order Moller-Plesset perturbation theory (MP2) method is presented, which allows to achieve linear scaling of the computational effort with molecular size for electronically local structures. Also for systems with a delocalized electronic structure, a cubic or even quadratic scaling behavior is achieved. Numerically significant contributions to the atomic orbital (AO)-MP2 energy are preselected using the so-called multipole-based integral estimates (MBIE) introduced earlier by us [J. Chem. Phys. 123, 184102 (2005)]. Since MBIE provides rigorous upper bounds, numerical accuracy is fully controlled and the exact MP2 result is attained. While the choice of thresholds for a specific accuracy is only weakly dependent upon the molecular system, our AO-MP2 scheme offers the possibility for incremental thresholding: for only little additional computational expense, the numerical accuracy can be systematically converged. We illustrate this dependence upon numerical thresholds for the calculation of intermolecular interaction energies for the S22 test set. The efficiency and accuracy of our AO-MP2 method is demonstrated for linear alkanes, stacked DNA base pairs, and carbon nanotubes: e.g., for DNA systems the crossover toward conventional MP2 schemes occurs between one and two base pairs. In this way, it is for the first time possible to compute wave function-based correlation energies for systems containing more than 1000 atoms with 10 000 basis functions as illustrated for a 16 base pair DNA system on a single-core computer, where no empirical restrictions are introduced and numerical accuracy is fully preserved.

  7. X-ray diffraction observations of a charge-density-wave order in superconducting ortho-II YBa2Cu3O6.54 single crystals in zero magnetic field

    DEFF Research Database (Denmark)

    Blackburn, E.; Chang, J.; Hücker, M.;

    2013-01-01

    X-ray diffraction measurements show that the high-temperature superconductor YBa2Cu3O6.54, with ortho-II oxygen order, has charge-density-wave order in the absence of an applied magnetic field. The dominant wave vector of the charge density wave is qCDW=(0,0.328(2),0.5), with the in-plane compone...

  8. Three order increase in scanning speed of space charge-controlled KTN deflector by eliminating electric field induced phase transition in nanodisordered KTN

    Science.gov (United States)

    Zhu, Wenbin; Chao, Ju-Hung; Chen, Chang-Jiang; Yin, Shizhuo; Hoffman, Robert C.

    2016-09-01

    In this paper, we report a three orders-of-magnitude increase in the speed of a space-charge-controlled KTN beam deflector achieved by eliminating the electric field-induced phase transition (EFIPT) in a nanodisordered KTN crystal. Previously, to maximize the electro-optic effect, a KTN beam deflector was operated at a temperature slightly above the Curie temperature. The electric field could cause the KTN to undergo a phase transition from the paraelectric phase to the ferroelectric phase at this temperature, which causes the deflector to operate in the linear electro-optic regime. Since the deflection angle of the deflector is proportional to the space charge distribution but not the magnitude of the applied electric field, the scanning speed of the beam deflector is limited by the electron mobility within the KTN crystal. To overcome this speed limitation caused by the EFIPT, we propose to operate the deflector at a temperature above the critical end point. This results in a significant increase in the scanning speed from the microsecond to nanosecond regime, which represents a major technological advance in the field of fast speed beam scanners. This can be highly beneficial for many applications including high-speed imaging, broadband optical communications, and ultrafast laser display and printing.

  9. Three order increase in scanning speed of space charge-controlled KTN deflector by eliminating electric field induced phase transition in nanodisordered KTN

    Science.gov (United States)

    Zhu, Wenbin; Chao, Ju-Hung; Chen, Chang-Jiang; Yin, Shizhuo; Hoffman, Robert C.

    2016-01-01

    In this paper, we report a three orders-of-magnitude increase in the speed of a space-charge-controlled KTN beam deflector achieved by eliminating the electric field-induced phase transition (EFIPT) in a nanodisordered KTN crystal. Previously, to maximize the electro-optic effect, a KTN beam deflector was operated at a temperature slightly above the Curie temperature. The electric field could cause the KTN to undergo a phase transition from the paraelectric phase to the ferroelectric phase at this temperature, which causes the deflector to operate in the linear electro-optic regime. Since the deflection angle of the deflector is proportional to the space charge distribution but not the magnitude of the applied electric field, the scanning speed of the beam deflector is limited by the electron mobility within the KTN crystal. To overcome this speed limitation caused by the EFIPT, we propose to operate the deflector at a temperature above the critical end point. This results in a significant increase in the scanning speed from the microsecond to nanosecond regime, which represents a major technological advance in the field of fast speed beam scanners. This can be highly beneficial for many applications including high-speed imaging, broadband optical communications, and ultrafast laser display and printing. PMID:27610923

  10. Charge Order, Metallic Behavior, and Superconductivity in La{2-x}Ba{x}CuO{4} with x = 1/8

    Energy Technology Data Exchange (ETDEWEB)

    Homes,C.; Dordevic, S.; Gu, G.; Li, Q.; Valla, T.; Tranquada, J.

    2006-01-01

    The ab-plane optical properties of a cleaved single crystal of La{sub 2-x}Ba{sub x}CuO{sub 4} for x=1/8 (T{sub c}{approx}2.4 K) have been measured over a wide frequency and temperature range. The low-frequency conductivity is Drude-like and shows a metallic response with decreasing temperature. However, below {approx}60 K, corresponding to the onset of charge-stripe order, there is a rapid loss of spectral weight below about 40 meV. The behavior is quite different from that typically associated with the pseudogap in the normal state of the cuprates. Instead, the gapping of the normal-state single-particle excitations looks surprisingly similar to that observed in superconducting La{sub 2-x}Sr{sub x}CuO{sub 4}, including the presence of a residual Drude peak with reduced weight.

  11. Magnetic and electronic transitions in charge-ordered Nd 0.50Ca 0.47Ba 0.03MnO 3 manganite

    Science.gov (United States)

    Mavani, K. R.; Paulose, P. L.

    The ABO 3 type charge-ordered antiferromagnetic Nd 0.50Ca 0.50MnO 3 (NCMO) manganite is doped at A-site by 3%of Ba 2+ for Ca 2+. The resulting system, Nd 0.50Ca 0.47Ba 0.03MnO 3 (NCBMO), is studied for the effects of Ba doping on the magnetic and electronic properties. On application of magnetic field to NCBMO, strongly correlated successive sharp metamagnetic and electronic transitions are observed from antiferromagnetic-insulating to ferromagnetic-metallic state at 2.5 K. The critical magnetic field ( Hc) required for metamagnetism is found to reduce drastically from 15 T for undoped NCMO to 3 T for NCBMO. On increasing the temperature, the Hc of NCBMO passes through a minimum. This behavior of Hc of NCBMO contrasts to that of NCMO. The results are discussed in context of A-site cation disorder and size.

  12. Competing instabilities, orbital ordering, and splitting of band degeneracies from a parquet renormalization group analysis of a four-pocket model for iron-based superconductors: Application to FeSe

    Science.gov (United States)

    Xing, Rui-Qi; Classen, Laura; Khodas, Maxim; Chubukov, Andrey V.

    2017-02-01

    We report the results of a parquet renormalization group (RG) study of competing instabilities in the full 2D four-pocket, three-orbital low-energy model for iron-based superconductors. We derive and analyze the RG flow of the couplings, which describes all symmetry-allowed interactions between low-energy fermions. Despite that the number of the couplings is large, we argue that there are only two stable fixed trajectories of the RG flow and one weakly unstable fixed trajectory with a single unstable direction. Each fixed trajectory has a finite basin of attraction in the space of initial system parameters. On the stable trajectories, either interactions involving only dx z and dy z or only dx y orbital components on electron pockets dominate, while on the weakly unstable trajectory interactions involving dx z (dy z) and dx y orbital states on electron pockets remain comparable. The behavior along the two stable fixed trajectories has been analyzed earlier [Chubukov, Khodas, and Fernandes, Phys. Rev. X 6, 041045 (2016), 10.1103/PhysRevX.6.041045]. Here we focus on the system behavior along the weakly unstable trajectory and apply the results to FeSe. We find, based on the analysis of susceptibilities along this trajectory, that the leading instability upon lowering the temperature is towards a three-component d -wave orbital nematic order. Two components are the differences between fermionic densities on dx z and dy z orbitals on hole pockets and on electron pockets, and the third one is the difference between the densities of dx y orbitals on the two electron pockets. We argue that this order is consistent with the splitting of band degeneracies, observed in recent photoemission data on FeSe by Fedorov et al. [Sci. Rep. 6, 36834 (2016), 10.1038/srep36834].

  13. Charge transfer and orbital reconstruction in the (La{sub 2/3}Sr{sub 1/3}MnO{sub 3}){sub m}/(SrRuO{sub 3}){sub n} superlattices

    Energy Technology Data Exchange (ETDEWEB)

    Lv, Kai [Collaborative Innovation Center of Advanced Microstrucutres, Lab of Solid State Microstructures, School of Physics, Nanjing University, Nanjing 210093 (China); School of Physics and Electronic information, Huaibei Normal University, Huaibei 235000 (China); Zhu, H. P.; Zou, W. Q.; Zhang, F. M.; Wu, X. S., E-mail: xswu@nju.edu.cn [Collaborative Innovation Center of Advanced Microstrucutres, Lab of Solid State Microstructures, School of Physics, Nanjing University, Nanjing 210093 (China)

    2015-05-14

    The structural, electronic, and magnetic properties of (La{sub 2/3}Sr{sub 1/3}MnO{sub 3}){sub m}/(SrRuO{sub 3}){sub n} superlattices have been investigated based on the first principles calculations. An obvious Jahn-Teller distortion, which depends on m, n, appears in MnO{sub 6} octahedron in the superlattices. The stretch along c-axis of MnO{sub 6} octahedron at the interface lifts the Mn e{sub g} orbital degeneracy, with electrons preferring the lower energy 3z{sup 2}−r{sup 2} to the higher energy x{sup 2}−y{sup 2}. Benefitting from the charge transfer at the interface, the still occupied x{sup 2}−y{sup 2} orbital can mediate a robust in-plane double exchange interaction. La{sub 2/3}Sr{sub 1/3}MnO{sub 3} block is ferromagnetic and metallic, even for the superlattice with m = n = 1.

  14. Collapse of charge ordering in Bi0.5Sr0.5MnO3 by cation disorder: a magnetic and structural investigation

    Institute of Scientific and Technical Information of China (English)

    S. Savitha Pillai; Rajasekhar Madugundo; Santhosh. P. Nagappan Nair

    2008-01-01

    The structure, transport, and magnetic properties of LaxBi0.5-xSr0.5MnO3 (LBSMO) (x=0.1 and 0.4) were studied through X-ray diffraction, magnetization, and electron spin resonance (ESR) measurements. The structural analysis showed that the LBSMO crystallized in an orthorhombic perovskite structure with Pbnm space group for x=0.1 and Imma space group for x=0.4 and the highly polarizable 6s2 lone pair of Bi3+ was the tuning factor for the structural variations. Magnetic studies revealed that the replacement of Bi ions by La ions resulted in the collapse high temperature charge ordering state of BSMO and it order Ferro Magnetically (FM) with TC around 355 and 330 K for x=0.1 and 0.4, respectively. Both ESR, temperature and field dependant magnetization suggested that there was a coexistence of FM and the paramagnetic phases well below TC and the FM and CO-AFM phases below 250 K of LBSMO.

  15. Acute administration of nicotine into the higher order auditory Te2 cortex specifically decreases the fear-related charge of remote emotional memories.

    Science.gov (United States)

    Cambiaghi, Marco; Grosso, Anna; Renna, Annamaria; Concina, Giulia; Sacchetti, Benedetto

    2015-12-01

    Nicotine elicits several behavioural effects on mood as well as on stress and anxiety processes. Recently, it was found that the higher order components of the sensory cortex, such as the secondary auditory cortex Te2, are essential for the long-term storage of remote fear memories. Therefore, in the present study, we examined the effects of acute nicotine injection into the higher order auditory cortex Te2, on the remote emotional memories of either threat or incentive experiences in rats. We found that intra-Te2 nicotine injection decreased the fear-evoked responses to a tone previously paired with footshock. This effect was cue- and dose-specific and was not due to any interference with auditory stimuli processing, innate anxiety and fear processes, or with motor responses. Nicotine acts acutely in the presence of threat stimuli but it did not determine the permanent degradation of the fear-memory trace, since memories tested one week after nicotine injection were unaffected. Remarkably, nicotine did not affect the memory of a similar tone that was paired to incentive stimuli. We conclude from our results that nicotine, when acting acutely in the auditory cortex, relieves the fear charge embedded by learned stimuli.

  16. Kinetic arrest of first-order transition between charge-ordered and ferromagnetic phases in Gd0.5Sr0.5MnO3 single crystals: magnetization relaxation studies

    Science.gov (United States)

    Wagh, Aditya A.; Kumar, P. S. Anil; Elizabeth, Suja

    2016-10-01

    We have studied the span and nature of first-order phase transition (FOPT) between charge-ordered insulating and ferromagnetic metallic phases in oriented single crystals of Gd0.5Sr0.5MnO3. Magnetic field—temperature phase diagram was formulated from magnetization data for different crystallographic axes and non-monotonic variation of supercooling limit was observed at low temperature. A peculiar nature of magnetization was observed as irreversible open hysteresis loops during thermal cycling. We perceive that the nature of metastable states responsible for open hysteresis loops is different from that of supercooled ones. Further, thermal cycling magnetization data reveal that magnetic phases formed at 8 K after zero-field or field-cooled protocols (89 kOe) are not in equilibrium. Relaxation time constant is found to increase below 30 K in magnetization relaxation measurements made across the FOPT. The non-monotonic variation of relaxation time constant is a manifestation of kinetic arrest of the FOPT. We propose that the non-equilibrium, glass-like magnetic phase (at 8 K and 89 kOe) is a consequence of kinetic arrest.

  17. Fe2+-Ti4+ vs. Fe2+-Fe3+ charge-transfer and short-range order in single chains of face-sharing octahedra: ellenbergerite and dumortierite

    Science.gov (United States)

    Chopin, C.; Langer, K.; Khomenko, V.

    2009-04-01

    In zoned pyrope megacrysts from the Dora-Maira UHP terrane, new, dark-violet colour varieties of the hexagonal, high-pressure silicate ellenbergerite extend the range of known Fe contents for this mineral from 0-0.1 to 0-0.4 atom pfu, for Ti contents commonly in the range 0.2-0.4 pfu. The new varieties show an extremely intense pleochroism, colourless for E perpendicular to c to deep Prussian blue for E//c, as compared to colourless to lilac or reddish purple for classical Fe-poor ellenbergerite. These features were the incentive for an electronic absorption spectroscopic study and a reappraisal of the interpretation of the charge transfers (CT), colour and ordering schemes in this group and the structurally related borosilicate dumortierite. Both structures are characterized by the presence of infinite single chains of face-sharing, partly vacant octahedra along the 6-fold screw axis and pseudo-hexad axis, respectively, in which the Fe and Ti atoms are partitioned. In the spectra of Fe-poor ellenbergerite, the presence of a single Fe2+-Ti4+ CT band near 19000 cm˘1 was taken as evidence for complete short-range ordering of Mg(Fe), Ti and vacancies in the octahedral single chain [1]. The E//c spectra of Fe-rich ellenbergerite show the same absorption band near 19000 cm˘1 but consistently flanked by another CT band near 14000 cm˘1 , the intensity of which increases with total Fe content. The latter is similar to the 12400 cm˘1 CT band observed as the single feature in E//c spectra of the isotructural (Ti-free and Fe-bearing) phosphoellenbergerite, and clearly assigned to Fe2+-Fe3+ CT in the octahedral single chain [1]. The same colour pattern occurs in the dumortierite group, with red Fe-poor, Ti-rich crystals showing a single CT band near 20000 cm˘1, blue Ti-poor crystals showing a single CT band near 16500 cm˘1, and violet Fe- and Ti-rich crystals showing a combination of the two bands [2]. In the light of the new data, we reinterpret the dumortierite colour

  18. Spin-orbital short-range order in the honeycomb-based quantum magnet Ba3CuSb2O9

    Science.gov (United States)

    Nakatsuji, Satoru

    2013-03-01

    The realization of quantum correlated matter beyond one dimension has been vigorously pursued in geometrically frustrated spin systems for decades. In frustrated magnetic materials, however, symmetry breaking of orbital and chemical origin is usually found to induce semi-classical spin freezing. In this talk, I present a contrast case where spins and possibly orbitals remain in a liquid state down to low temperature even in a highly disordered structure of 6H-perovskite Ba3CuSb2O9. Our comprehensive experimental analysis indicates that the geometrical frustration of Wannier's Ising antiferromagnet on a triangular lattice can be exploited to build a nano-structured bipartite honeycomb lattice from electric dipolar spin-1/2 molecules. Despite a strong local Jahn-Teller distortion about the Cu2+ ion, the resulting spin-orbital random bond lattice not only retains hexagonal symmetry averaged over time and space, but it supports a gapless excitation spectrum without spin freezing down to ultralow temperatures. This is the work based on the collaboration with K. Kuga, K. Kimura, R. Satake, N. Katayama, E. Nishibori, H. Sawa, R. Ishii, M. Hagiwara, F. Bridges, T. U. Ito, W. Higemoto, Y. Karaki, M. Halim, A. A. Nugroho, J. A. Rodriguez-Rivera, M. A. Green, C. Broholm. This work is partially supported by Grant-in-Aid for Scientific Research (No. 20340089,21684019) from JSPS, by Grant-in-Aid for Scientific Research on Priority Areas (No. 1951010,19052003) from MEXT, Japan.

  19. Pseudospectral Collocation Methods for the Computation of the Self-Force on a Charged Particle: Generic Orbits around a Schwarzschild Black Hole

    CERN Document Server

    Canizares, P; Jaramillo, J L

    2010-01-01

    [abridged] The inspiral of a stellar compact object into a massive black hole is one of the main sources of gravitational waves for the future space-based Laser Interferometer Space Antenna. We expect to be able to detect and analyze many cycles of these slowly inspiraling systems. To that end, the use of very precise theoretical waveform templates in the data analysis is required. To build them we need to have a deep understanding of the gravitational backreaction mechanism responsible for the inspiral. The self-force approach describes the inspiral as the action of a local force that can be obtained from the regularization of the perturbations created by the stellar compact object on the massive black hole geometry. In this paper we extend a new time-domain technique for the computation of the self-force from the circular case to the case of eccentric orbits around a non-rotating black hole. The main idea behind our scheme is to use a multidomain framework in which the small compact object, described as a p...

  20. Light control of orbital domains: case of the prototypical manganite La0.5Sr1.5MnO4

    Science.gov (United States)

    Miller, Timothy; Gensch, Michael; Wall, Simon

    2016-12-01

    Control of electronic and structural ordering in correlated materials on the ultrafast timescale with light is a new and emerging approach to disentangle the complex interplay of the charge, spin, orbital and structural degree of freedom. In this paper we present an overview of how orbital order and orbital domains can be controlled by near IR and THz radiation in the layered manganite La0.5Sr1.5MnO4. We show how near-IR pumping can efficiently and rapidly melt orbital ordering. However, the nanoscale domain structure recovers unchanged demonstrating the importance of structural defects for the orbital domain formation. On the contrary, we show that pulsed THz fields can be used to effectively orientate the domains. In this case the alignment depends on the in-plane electric field polarisation and is induced by an energy penalty that arises from THz field induced hopping of the localised charges.

  1. Particle Size Effect on Charge Ordering and Magnetocaloric Effect in Nanosized Nd0.5Sr0.5MnO3.

    Science.gov (United States)

    Xu, Shujuan; Shi, Qianyi; Ju, Jinghua; Han, Zhida; Qian, Bin; Wang, Dunhui; Zhang, Ping; Jiang, Xuefan; Du, Youwei

    2016-02-01

    Nd0.5Sr0.5MnO3 nanoparticles with average sizes of 32-1000 nm in diameter were prepared by sol-gel method. The synthesized nanoparticles were characterized using X-ray diffraction, high- resolution transmission microscopy, scanning electron microscopy, and vibrating sample magnetometer. All samples have the single-phase orthorhombic structure, and the grain size increases with the increase in annealing temperature. A charge ordering (CO) transition at T(CO) and a ferromagnetic-paramagnetic transition at Tc were observed in 1000 nm nanoparticles. With the decrease in particle size, CO transition gradually shifts to lower temperature, becomes increasingly weak, and disappears for 85 nm nanoparticles. An inverse magnetocaloric effect with positive magnetic entropy change was observed around T(CO), and it decreases with the decrease in size due to the suppression of CO phase. The observed negative magnetic entropy change at Tc shows a surprising nonmonotonic behavior with the variation of particles size. All these results may give rise to a new insight into the magnetothermal behaviors in nanosized CO perovskite manganites.

  2. Spatial distribution of superconducting and charge-density-wave order parameters in cuprates and its influence on the quasiparticle tunnel current (Review Article)

    Science.gov (United States)

    Gabovich, Alexander M.; Voitenko, Alexander I.

    2016-10-01

    The state of the art concerning tunnel measurements of energy gaps in cuprate oxides has been analyzed. A detailed review of the relevant literature is made, and original results calculated for the quasiparticle tunnel current J(V) between a metallic tip and a disordered d-wave superconductor partially gapped by charge density waves (CDWs) are reported, because it is this model of high-temperature superconductors that becomes popular owing to recent experiments in which CDWs were observed directly. The current was calculated suggesting the scatter of both the superconducting and CDW order parameters due to the samples' intrinsic inhomogeneity. It was shown that peculiarities in the current-voltage characteristics inherent to the case of homogeneous superconducting material are severely smeared, and the CDW-related features transform into experimentally observed peak-dip-hump structures. Theoretical results were used to fit data measured for YBa2Cu3O7-δ and Bi2Sr2CaCu2O8+δ. The fitting demonstrated a good qualitative agreement between the experiment and model calculations. The analysis of the energy gaps in high-Tc superconductors is important both per se and as a tool to uncover the nature of superconductivity in cuprates not elucidated so far despite of much theoretical effort and experimental progress.

  3. Observation of large thermoelectric power in charge ordered La1-xLixMnO3 (x = 0.25) manganite system

    Science.gov (United States)

    Taran, S.; Yang, H. D.

    2016-12-01

    In the present investigation detailed structural, electrical, magnetic and thermoelectric measurements on bulk samples of Li-doped La1-xLixMnO3+δ (0.05 ≤ x ≤ 0.3) manganites have been done. The samples are synthesized by wet-chemical mixing route and XRD analysis using Rietveld refinement revealed single phase behaviour upto Li-concentration x = 0.25. All the samples in the present series show ferromagnetic behaviour while metallic behaviour is shown by the samples upto Li concentration x = 0.2. Beyond x = 0.2 the sample (i.e., La0.75Li0.25MnO3) show insulating behaviour for the entire temperature range accompanied by charge-order transition around T = 225 K. The low temperature resistivity data are best fitted by ρ(T) = ρ0 + ρ4.5T 4.5 + C/sinh2(hυs/2kBT), where C is a constant. Such behaviour might be an indication of the small-polaron coherent motion which involves a relaxation due to a soft optical phonon mode that is strongly coupled to the carriers. Thermoelectric power (TEP) measurements reveal interesting results showing a colossal value of -340 μV/K around 25 K for the CO sample in the present series. The probable mechanism responsible for the observed large TEP has been discussed here.

  4. First-principles study of Sr2Ir1-xRhxO4: charge transfer, spin-orbit coupling change, and the metal-insulator transition

    Science.gov (United States)

    Sim, Jae-Hoon; Kim, Heung-Sik; Han, Myung Joon

    2015-03-01

    Using first-principles density functional theory (DFT) calculations, we investigated the electronic structure of Rh-doped iridate, Sr2Ir1-xRhxO4 for which the doping (x) dependent metal-insulator transition (MIT) has been reported experimentally and the controversial discussion developed regarding the origin of this transition. Our DFT+U calculation shows that the value of remains largely intact over the entire doping range considered here (x = 0 . 0 , 0 . 125 , 0 . 25 , 0 . 50 , 0 . 75 , and 1 . 0) in good agreement with the branching ratio measured by x-ray absorption spectroscopy. Also contrary to a previous picture to explain MIT based on the charge transfer between the transition-metal sites, our calculation clearly shows that those sites remain basically isoelectronic while the impurity bands of predominantly rhodium character are introduced near the Fermi level. As the doping increases, this impurity band overlaps with lower Hubbard band of iridium, leading to metal-insulator transition. The results will be discussed with comparison to the case of Ru doping. Computational resources were suported by The National Institute of Supercomputing and Networking/Korea Institute of Science and Technology Information with supercomputing resources including technical spport (Grant No. KSC-2013-C2-23).

  5. Large electric-potential bias in an EDO-TTF tetramer as a major mechanism of charge ordering observed in its PF6 salt: A density functional theory study

    Science.gov (United States)

    Iwano, Kaoru; Shimoi, Yukihiro

    2008-02-01

    Based on density functional theory, we investigate the electronic structures of an organic molecular solid, (EDO-TTF)2PF6 (EDO-TTF=ethylendioxy-tetrathiafulvalene) , which is known to have a so-called charge-ordered state below a critical temperature. While it has been thought that the origins of the charge ordering are molecular deformations, we find that an electric potential bias within a tetramer of EDO-TTF molecules is close to 1eV , originating from long-range Coulombic interactions with surrounding molecules, and that it is essential in reproducing the actual degree of charge ordering. We also calculate optical conductivity spectra and find a good consistency with experimental results.

  6. X-ray diffraction observations of a charge-density-wave order in superconducting ortho-II YBa2Cu3O6.54 single crystals in zero magnetic field.

    Science.gov (United States)

    Blackburn, E; Chang, J; Hücker, M; Holmes, A T; Christensen, N B; Liang, Ruixing; Bonn, D A; Hardy, W N; Rütt, U; Gutowski, O; von Zimmermann, M; Forgan, E M; Hayden, S M

    2013-03-29

    X-ray diffraction measurements show that the high-temperature superconductor YBa2Cu3O6.54, with ortho-II oxygen order, has charge-density-wave order in the absence of an applied magnetic field. The dominant wave vector of the charge density wave is q(CDW)=(0,0.328(2),0.5), with the in-plane component parallel to the b axis (chain direction). It has a similar incommensurability to that observed in ortho-VIII and ortho-III samples, which have different dopings and oxygen orderings. Our results for ortho-II contrast with recent high-field NMR measurements, which suggest a commensurate wave vector along the a axis. We discuss the relationship between spin and charge correlations in YBa2Cu3O(y) and recent high-field quantum oscillation, NMR, and ultrasound experiments.

  7. X-Ray Diffraction Observations of a Charge-Density-Wave Order in Superconducting Ortho-II YBa2Cu3O6.54 Single Crystals in Zero Magnetic Field

    Science.gov (United States)

    Blackburn, E.; Chang, J.; Hücker, M.; Holmes, A. T.; Christensen, N. B.; Liang, Ruixing; Bonn, D. A.; Hardy, W. N.; Rütt, U.; Gutowski, O.; Zimmermann, M. v.; Forgan, E. M.; Hayden, S. M.

    2013-03-01

    X-ray diffraction measurements show that the high-temperature superconductor YBa2Cu3O6.54, with ortho-II oxygen order, has charge-density-wave order in the absence of an applied magnetic field. The dominant wave vector of the charge density wave is qCDW=(0,0.328(2),0.5), with the in-plane component parallel to the b axis (chain direction). It has a similar incommensurability to that observed in ortho-VIII and ortho-III samples, which have different dopings and oxygen orderings. Our results for ortho-II contrast with recent high-field NMR measurements, which suggest a commensurate wave vector along the a axis. We discuss the relationship between spin and charge correlations in YBa2Cu3Oy and recent high-field quantum oscillation, NMR, and ultrasound experiments.

  8. Study of the Charge Density Control Method Including the Space Charge Effect in the Proton Synchrotron

    Science.gov (United States)

    Kato, Shinichi; Harada, Hiroyuki; Hotchi, Hideaki; Okabe, Kota; Yamamoto, Kazami; Kinsho, Michikazu

    For high intensity proton accelerators, one of the beam loss sources is the incoherent tune spread caused by the space charge force. In the 3 GeV rapid cycling synchrotron of the Japan Proton Accelerator Research Complex, beams are injected sequentially and shifted slightly from the central orbit in order to increase the beam size intentionally and suppress the charge density and incoherent tune spread. This injection method has been adopted and suppressed the beam loss. However, simulations clarified that beams did not spread as much as expected because of the space charge effect in the high current case. As simulation results of the optimized beam shift pattern when the space charge effect is considered, it was obtained that the incoherent tune spread could be suppressed to an extent that has not been achieved previously.

  9. Electron-emission processes in highly charged Ar and Xe ions impinging on highly ordered pyrolytic graphite at energies just above the kinetic threshold

    NARCIS (Netherlands)

    Bodewits, E.; Hoekstra, R.; Dobes, K.; Aumayr, F.

    2014-01-01

    At keV energies, many electronic processes contribute to the emission of secondary electrons in the interaction of highly charged ions on surfaces. To unravel contributions resulting from isolated hollow atoms in front of the surface or embedded in the electron gas of the target, heavy highly charge

  10. Existence of orbital order and its fluctuation in superconducting Ba(Fe(1-x)Co(x))2As2 single crystals revealed by x-ray absorption spectroscopy.

    Science.gov (United States)

    Kim, Y K; Jung, W S; Han, G R; Choi, K-Y; Chen, C-C; Devereaux, T P; Chainani, A; Miyawaki, J; Takata, Y; Tanaka, Y; Oura, M; Shin, S; Singh, A P; Lee, H G; Kim, J-Y; Kim, C

    2013-11-22

    We performed temperature dependent x-ray linear dichroism (XLD) experiments on an iron pnictide system, Ba(Fe(1-x)Co(x))2As2 with x=0.00, 0.05, 0.08, and 0.10 to experimentally verify the existence of orbital ordering (OO). Substantial XLD was observed in polarization dependent x-ray absorption spectra of Fe L edges. By exploiting the difference in the temperature dependent behaviors, OO, and structure contributions to XLD could be clearly separated. The observed OO signal indicates different occupation numbers for d(yz) and d(zx) orbitals and supports the existence of ferro-OO. The results are also consistent with the theoretical prediction. Moreover, we find substantial OO signal well above the structural and magnetic transition temperatures, which suggests the existence of strong OO fluctuations up to high temperatures.

  11. Characteristics of Extreme Auroral Charging Events

    Science.gov (United States)

    Minow, Joseph I.; Willis, Emily; Parker, Linda Neergaard

    2014-01-01

    Today’s presentation describes preliminary results from a study of extreme auroral charging in low Earth orbit. Goal of study is to document characteristics of auroral charging events of importance to spacecraft design, operations, and anomaly investigations.

  12. Molecular Orbital and Density Functional Study of the Formation, Charge Transfer, Bonding and the Conformational Isomerism of the Boron Trifluoride (BF3 and Ammonia (NH3 Donor-Acceptor Complex

    Directory of Open Access Journals (Sweden)

    Dulal C. Ghosh

    2004-09-01

    Full Text Available The formation of the F3B–NH3 supermolecule by chemical interaction of its fragment parts, BF3 and NH3, and the dynamics of internal rotation about the ‘B–N’ bond have been studied in terms of parameters provided by the molecular orbital and density functional theories. It is found that the pairs of frontier orbitals of the interacting fragments have matching symmetry and are involved in the charge transfer interaction. The donation process stems from the HOMO of the donor into the LUMO of the acceptor and simultaneously, back donation stems from the HOMO of acceptor into the LUMO of the donor. The density functional computation of chemical activation in the donor and acceptor fragments, associated with the physical process of structural reorganization just prior to the event of chemical reaction, indicates that BF3 becomes more acidic and NH3 becomes more basic, compared to their separate equilibrium states. Theoretically it is observed that the chemical reaction event of the formation of the supermolecule from its fragment parts is in accordance with the chemical potential equalization principle of the density functional theory and the electronegativity equalization principle of Sanderson. The energetics of the chemical reaction, the magnitude of the net charge transfer and the energy of the newly formed bond are quite consistent, both internally and with the principle of maximum hardness, PMH. The dynamics of the internal rotation of one part with respect to the other part of the supermolecule about the ‘B–N’ bond mimics the pattern of the conformational isomerism of the isostructural ethane molecule. It is also observed that the dynamics and evolution of molecular conformations as a function of dihedral angles is also in accordance with the principle of maximum hardness, PMH. Quite consistent with spectroscopic predictions, the height of the molecule

  13. Infrared and Raman studies of {alpha}-(BEDT-TTF){sub 2}MHg(SCN){sub 4} with M=NH{sub 4} and K at low temperature: Breaking of inversion symmetry due to charge-ordering fluctuation

    Energy Technology Data Exchange (ETDEWEB)

    Hiejima, T., E-mail: hiejima@nano.t-kougei.ac.j [Department of Nanochemistry, Faculty of Engineering, Tokyo Polytechnic University, 1583, Iiyama, Atsugi (Japan); Yamada, S. [Department of Nanochemistry, Faculty of Engineering, Tokyo Polytechnic University, 1583, Iiyama, Atsugi (Japan); Uruichi, M.; Yakushi, K. [Institute for Molecular Science, National Institutes of Natural Science, 38, Nichigo-naka, Myodaiji, Okazaki (Japan)

    2010-06-01

    The infrared and Raman spectra were measured on the edge plane of the single crystals of quasi-two-dimensional organic conductors {alpha}-(BEDT-TTF){sub 2}MHg(SCN){sub 4}(M=NH{sub 4} and K) to look for experimental evidence for the charge-ordering fluctuation. In the optical conductivity spectra for K-salt, four charge sensitive {nu}{sub 27} modes, three of which are infrared active when inversion symmetry exists, were found at around 200 K. From the simple symmetry consideration, the finding of four {nu}{sub 27} modes gives evidence for the breaking of inversion symmetry, which is probably associated to charge-ordering fluctuation. In contrast, NH{sub 4}-salt was found to keep the inversion symmetry down to 7.3 K.

  14. Two-dimensional orbital-like magnetic order in the high-temperature La(2-x)Sr(x)CuO4 superconductor.

    Science.gov (United States)

    Balédent, V; Fauqué, B; Sidis, Y; Christensen, N B; Pailhès, S; Conder, K; Pomjakushina, E; Mesot, J; Bourges, P

    2010-07-09

    In high-temperature copper oxide superconductors, a novel magnetic order associated with the pseudogap phase has been identified in two different cuprate families over a wide region of temperature and doping. We report here the observation below 120 K of a similar magnetic ordering in the archetypal cuprate La(2-x)Sr(x)CuO4 (LSCO) system for x=0.085. In contrast with the previous reports, the magnetic ordering in LSCO is only short range with an in-plane correlation length of ∼10  A and is bidimensional (2D). Such a less pronounced order suggests an interaction with other electronic instabilities. In particular, LSCO also exhibits a strong tendency towards stripes ordering at the expense of the superconducting state.

  15. 一类二阶非线性保守系统周期轨与同异宿轨的显式表示%Explicit representations of periodic orbits and homoclinic and heteroclinic orbits in a second-order nonlinear conservative system

    Institute of Scientific and Technical Information of China (English)

    沈建和; 周哲彦

    2012-01-01

    给出了一类二阶非线性保守系统周期轨道族与同异宿轨道显式表示的初等积分方法;同时指出:根据周期轨道族外围分界线环类型的不同,周期轨道族需由不同的Jacobian椭圆函数来表示并揭示了其中的原因.利用文中方法,通过变量替换,旋转以及积分因子等手段,可推导获得某些更复杂非线性系统周期轨道族与同异宿轨道的显式式,因此所得结果对于非线性(扰动)系统分支与混沌的研究有帮助.%The elementary integration method for deriving the explicit representations of periodic orbits families and homoclinic and heteroclinic orbits in a second-order nonlinear conservative system is given. It is pointed out that, according to the different separatrixes of periodic orbits families, the different Jacobian elliptic functions should be used. The associated reasons are revealed. Utilizing the method in this paper, the explicit representations of periodic orbits families and homoclinic and heteroclinic orbits in some more complex nonlinear systems can be obtained through changes of variables, rotations and integral factors, etc. Thus, the results in this paper benefit the study of bifurcations and chaos in nonlinear systems under perturbations.

  16. Orbits in a logarithmic potential

    Energy Technology Data Exchange (ETDEWEB)

    Hooverman, R. H.

    2014-04-15

    The characteristics of charged particle orbits in the logarithmic electrostatic potential field surrounding a straight conducting wire at a fixed potential are investigated. The equations of motion of an electron in a logarithmic potential are derived, the limiting cases are considered, and the results of numerical integration of the equations of motion are presented along with sketches of a few representative orbits. (C.E.S.)

  17. Extreme Space Weather Events and Charging Hazard Assessments in Lunar Environments

    Science.gov (United States)

    Minow, Joseph I.; Parker, Linda N.; Blackwell, William C., Jr.

    2008-01-01

    The sunlit lunar surface charges to positive potentials with mean values of a few tens of volts where photoelectron currents dominate the charging process. In contrast, surfaces in darkness may charge to negative potentials on the order of a few hundred volts when the charging process is dominated by hot electron populations in the absence of solar photons. Recently, observations of electron beams measured by instruments on spacecraft in low lunar orbit have been interpreted as evidence for extreme lunar surface potentials exceeding a few kilovolts suggesting that lunar orbital and surface plasma environments may contain charging risks similar to geostationary orbit during extreme space weather conditions. Space system design for successful operation in a wide range of lunar environments will therefore require evaluation of charging hazards during extreme space weather conditions. We present results from a study of space weather environments conducted to obtained credible extreme charging environments for use in charging hazard assessments for lunar missions including extreme conditions encountered when the Moon is in the solar wind, the magnetosheath, and the Earth's magnetotail.

  18. Effect of realistic nuclear charge distributions on isotope shifts and progress towards the extraction of higher-order nuclear radial moments

    Science.gov (United States)

    Papoulia, A.; Carlsson, B. G.; Ekman, J.

    2016-10-01

    Atomic spectral lines from different isotopes display a small shift in energy, commonly referred to as the line isotope shift. One of the components of the isotope shift is the field shift, which depends on the extent and the shape of the nuclear charge density distribution. The purpose of this work is to investigate how sensitive field shifts are with respect to variations in the nuclear size and shape and what information of nuclear charge distributions can be extracted from measurements. Nuclear properties are obtained from nuclear density functional theory calculations based on the Skyrme-Hartree-Fock-Bogoliubov approach. These results are combined with multiconfiguration Dirac-Hartree-Fock methods to obtain realistic field shifts and it is seen that phenomena such as nuclear deformation and variations in the diffuseness of nuclear charge distributions give measurable contributions to the isotope shifts. Using a different approach, we demonstrate the possibility to extract information concerning the nuclear charge densities from the observed field shifts. We deduce that combining methods used in atomic and nuclear structure theory gives an improved description of field shifts and that extracting additional nuclear information from measured isotope shifts is possible in the near future with improved experimental methods.

  19. Foreign body orbital cyst

    DEFF Research Database (Denmark)

    Yazdanfard, Younes; Heegard, Steffen; Fledelius, Hans C.

    2001-01-01

    Ophthalmology, penetrating orbital injury, orbital foreign body, ultrasound, computed tomography (CT), histology......Ophthalmology, penetrating orbital injury, orbital foreign body, ultrasound, computed tomography (CT), histology...

  20. Unidirectional diagonal order and three-dimensional stacking of charge stripes in orthorhombic Pr1.67Sr0.33NiO4 and Nd1.67Sr0.33NiO4

    Science.gov (United States)

    Hücker, M.; Zimmermann, M. V.; Klingeler, R.; Kiele, S.; Geck, J.; Bakehe, S. N.; Zhang, J. Z.; Hill, J. P.; Revcolevschi, A.; Buttrey, D. J.; Büchner, B.; Tranquada, J. M.

    2006-08-01

    The interplay between crystal symmetry and charge stripe order in Pr1.67Sr0.33NiO4 and Nd1.67Sr0.33NiO4 has been studied by means of single crystal x-ray diffraction. In contrast to tetragonal La1.67Sr0.33NiO4 , these crystals are orthorhombic. The corresponding distortion of the NiO2 planes is found to dictate the direction of the charge stripes, similar to the case of diagonal spin stripes in the insulating phase of La2-xSrxCuO4 . In particular, diagonal stripes seem to always run along the short a axis, which is the direction of the octahedral tilt axis. In contrast, no influence of the crystal symmetry on the charge stripe ordering temperature itself was observed, with TCO˜240K for La, Pr, and Nd. The coupling between lattice and stripe degrees of freedom allows one to produce macroscopic samples with unidirectional stripe order. In samples with stoichiometric oxygen content and a hole concentration of exactly 1/3 , charge stripes exhibit a staggered stacking order with a period of three NiO2 layers, previously only observed with electron microscopy in domains of mesoscopic dimensions. Remarkably, this stacking order starts to melt about 40K below TCO . The melting process can be described by mixing the ground state, which has a three-layer stacking period, with an increasing volume fraction with a two-layer stacking period.

  1. Experimental Research Of Charged Particles Streams, Emitted From Area Of Eb Acting On Material, In Order To Estimate The Possibilities Of Using Them To Eb Welding Control

    CERN Document Server

    Olszewska, K

    2001-01-01

    The basic parameters of electron beam (EB) welding process are position and dimensions of so called EB active zone. Wrong position of active zone make impossible to obtain desirable shape of a weld and may cause various defects of a weld. Relatively reach source of information about EB welding process are charged particles emitted from the area of EB acting on material. The measurements of various types of signals for the three largest groups of charged particles: back-scattered electrons, really secondary electrons and ions were carried out. It was estimated that practically none of them could be used directly in procedures of EB active zone position control. It is result of ambiguous of information, they contain and susceptibility to interferences or impossibility of real time data acquisition. Using the neural networks can solve this problem. The computer simulations of various models of neural networks were done. The best result was obtained for network, which has as input signals: accelerating voltage, E...

  2. Azimuthal-angle dependence of charged-pion-interferometry measurements with respect to 2$^{\\rm nd}$- and $3^{\\rm rd}$-order event planes in Au$+$Au collisions at $\\sqrt{s_{_{NN}}}=200$ GeV

    CERN Document Server

    Adare, A; Aidala, C; Ajitanand, N N; Akiba, Y; Al-Bataineh, H; Alexander, J; Aoki, K; Aramaki, Y; Atomssa, E T; Averbeck, R; Awes, T C; Azmoun, B; Babintsev, V; Bai, M; Baksay, G; Baksay, L; Barish, K N; Bassalleck, B; Basye, A T; Bathe, S; Baublis, V; Baumann, C; Bazilevsky, A; Belikov, S; Belmont, R; Bennett, R; Berdnikov, A; Berdnikov, Y; Bickley, A A; Bok, J S; Boyle, K; Brooks, M L; Buesching, H; Bumazhnov, V; Bunce, G; Butsyk, S; Camacho, C M; Campbell, S; Chen, C -H; Chi, C Y; Chiu, M; Choi, I J; Choudhury, R K; Christiansen, P; Chujo, T; Chung, P; Chvala, O; Cianciolo, V; Citron, Z; Cole, B A; Connors, M; Constantin, P; Csanád, M; Csörgő, T; Dahms, T; Dairaku, S; Danchev, I; Das, K; Datta, A; David, G; Denisov, A; Deshpande, A; Desmond, E J; Dietzsch, O; Dion, A; Donadelli, M; Drapier, O; Drees, A; Drees, K A; Durham, J M; Durum, A; Dutta, D; Edwards, S; Efremenko, Y V; Ellinghaus, F; Engelmore, T; Enokizono, A; En'yo, H; Esumi, S; Fadem, B; Fields, D E; Finger, M; Jr., \\,; Fleuret, F; Fokin, S L; Fraenkel, Z; Frantz, J E; Franz, A; Frawley, A D; Fujiwara, K; Fukao, Y; Fusayasu, T; Garishvili, I; Glenn, A; Gong, H; Gonin, M; Goto, Y; de Cassagnac, R Granier; Grau, N; Greene, S V; Perdekamp, M Grosse; Gunji, T; Gustafsson, H -Å; Haggerty, J S; Hahn, K I; Hamagaki, H; Hamblen, J; Han, R; Hanks, J; Hartouni, E P; Haslum, E; Hayano, R; He, X; Heffner, M; Hemmick, T K; Hester, T; Hill, J C; Hohlmann, M; Holzmann, W; Homma, K; Hong, B; Horaguchi, T; Hornback, D; Huang, S; Ichihara, T; Ichimiya, R; Ide, J; Ikeda, Y; Imai, K; Inaba, M; Isenhower, D; Ishihara, M; Isobe, T; Issah, M; Isupov, A; Ivanischev, D; Jacak, B V; Jia, J; Jin, J; Johnson, B M; Joo, K S; Jouan, D; Jumper, D S; Kajihara, F; Kametani, S; Kamihara, N; Kamin, J; Kang, J H; Kapustinsky, J; Karatsu, K; Kawall, D; Kawashima, M; Kazantsev, A V; Kempel, T; Khanzadeev, A; Kijima, K M; Kim, B I; Kim, D H; Kim, D J; Kim, E; Kim, E -J; Kim, S H; Kim, Y -J; Kinney, E; Kiriluk, K; Kiss, Á; Kistenev, E; Kochenda, L; Komkov, B; Konno, M; Koster, J; Kotchetkov, D; Kozlov, A; Král, A; Kravitz, A; Kunde, G J; Kurita, K; Kurosawa, M; Kwon, Y; Kyle, G S; Lacey, R; Lai, Y S; Lajoie, J G; Lebedev, A; Lee, D M; Lee, J; Lee, K; Lee, K B; Lee, K S; Leitch, M J; Leite, M A L; Leitner, E; Lenzi, B; Li, X; Liebing, P; Levy, L A Linden; Liška, T; Litvinenko, A; Liu, H; Liu, M X; Love, B; Luechtenborg, R; Lynch, D; Maguire, C F; Makdisi, Y I; Malakhov, A; Malik, M D; Manko, V I; Mannel, E; Mao, Y; Masui, H; Matathias, F; McCumber, M; McGaughey, P L; Means, N; Meredith, B; Miake, Y; Mignerey, A C; Mikeš, P; Miki, K; Milov, A; Mishra, M; Mitchell, J T; Mohanty, A K; Morino, Y; Morreale, A; Morrison, D P; Moukhanova, T V; Murata, J; Nagamiya, S; Nagle, J L; Naglis, M; Nagy, M I; Nakagawa, I; Nakamiya, Y; Nakamura, T; Nakano, K; Newby, J; Nguyen, M; Niida, T; Nouicer, R; Nyanin, A S; O'Brien, E; Oda, S X; Ogilvie, C A; Oka, M; Okada, K; Onuki, Y; Oskarsson, A; Ouchida, M; Ozawa, K; Pak, R; Pantuev, V; Papavassiliou, V; Park, I H; Park, J; Park, S K; Park, W J; Pate, S F; Pei, H; Peng, J -C; Pereira, H; Peresedov, V; Peressounko, D Yu; Pinkenburg, C; Pisani, R P; Proissl, M; Purschke, M L; Purwar, A K; Qu, H; Rak, J; Rakotozafindrabe, A; Ravinovich, I; Read, K F; Reygers, K; Riabov, V; Riabov, Y; Richardson, E; Roach, D; Roche, G; Rolnick, S D; Rosati, M; Rosen, C A; Rosendahl, S S E; Rosnet, P; Rukoyatkin, P; Ružička, P; Sahlmueller, B; Saito, N; Sakaguchi, T; Sakashita, K; Samsonov, V; Sano, S; Sato, T; Sawada, S; Sedgwick, K; Seele, J; Seidl, R; Semenov, A Yu; Seto, R; Sharma, D; Shein, I; Shibata, T -A; Shigaki, K; Shimomura, M; Shoji, K; Shukla, P; Sickles, A; Silva, C L; Silvermyr, D; Silvestre, C; Sim, K S; Singh, B K; Singh, C P; Singh, V; Slunečka, M; Soltz, R A; Sondheim, W E; Sorensen, S P; Sourikova, I V; Sparks, N A; Stankus, P W; Stenlund, E; Stoll, S P; Sugitate, T; Sukhanov, A; Sziklai, J; Takagui, E M; Taketani, A; Tanabe, R; Tanaka, Y; Tanida, K; Tannenbaum, M J; Tarafdar, S; Taranenko, A; Tarján, P; Themann, H; Thomas, T L; Todoroki, T; Togawa, M; Toia, A; Tomášek, L; Torii, H; Towell, R S; Tserruya, I; Tsuchimoto, Y; Vale, C; Valle, H; van Hecke, H W; Vazquez-Zambrano, E; Veicht, A; Velkovska, J; Vértesi, R; Vinogradov, A A; Virius, M; Vrba, V; Vznuzdaev, E; Wang, X R; Watanabe, D; Watanabe, K; Watanabe, Y; Wei, F; Wei, R; Wessels, J; White, S N; Winter, D; Wood, J P; Woody, C L; Wright, R M; Wysocki, M; Xie, W; Yamaguchi, Y L; Yamaura, K; Yang, R; Yanovich, A; Ying, J; Yokkaichi, S; You, Z; Young, G R; Younus, I; Yushmanov, I E; Zajc, W A; Zhang, C; Zhou, S; Zolin, L

    2014-01-01

    Charged-pion-interferometry measurements were made with respect to the 2$^{\\rm nd}$- and 3$^{\\rm rd}$-order event plane for Au$+$Au collisions at $\\sqrt{s_{_{NN}}}=200$ GeV. A strong azimuthal-angle dependence of the extracted Gaussian-source radii was observed with respect to both the 2$^{\\rm nd}$- and 3$^{\\rm rd}$-order event planes. The results for the 2$^{\\rm nd}$-order dependence indicate that the initial eccentricity is reduced during the medium evolution, but not reversed in the final state, which is consistent with previous results. In contrast, the results for the 3$^{\\rm rd}$-order dependence indicate that the initial triangular shape is significantly reduced and potentially reversed by the end of the medium evolution, and that the 3$^{\\rm rd}$-order oscillations are largely dominated by the dynamical effects from triangular flow.

  3. Azimuthal-angle dependence of charged-pion-interferometry measurements with respect to second- and third-order event planes in Au+Au collisions at √[S(NN)]=200  GeV.

    Science.gov (United States)

    Adare, A; Afanasiev, S; Aidala, C; Ajitanand, N N; Akiba, Y; Al-Bataineh, H; Alexander, J; Aoki, K; Aramaki, Y; Atomssa, E T; Averbeck, R; Awes, T C; Azmoun, B; Babintsev, V; Bai, M; Baksay, G; Baksay, L; Barish, K N; Bassalleck, B; Basye, A T; Bathe, S; Baublis, V; Baumann, C; Bazilevsky, A; Belikov, S; Belmont, R; Bennett, R; Berdnikov, A; Berdnikov, Y; Bickley, A A; Bok, J S; Boyle, K; Brooks, M L; Buesching, H; Bumazhnov, V; Bunce, G; Butsyk, S; Camacho, C M; Campbell, S; Chen, C-H; Chi, C Y; Chiu, M; Choi, I J; Choudhury, R K; Christiansen, P; Chujo, T; Chung, P; Chvala, O; Cianciolo, V; Citron, Z; Cole, B A; Connors, M; Constantin, P; Csanád, M; Csörgő, T; Dahms, T; Dairaku, S; Danchev, I; Das, K; Datta, A; David, G; Denisov, A; Deshpande, A; Desmond, E J; Dietzsch, O; Dion, A; Donadelli, M; Drapier, O; Drees, A; Drees, K A; Durham, J M; Durum, A; Dutta, D; Edwards, S; Efremenko, Y V; Ellinghaus, F; Engelmore, T; Enokizono, A; En'yo, H; Esumi, S; Fadem, B; Fields, D E; Finger, M; Finger, M; Fleuret, F; Fokin, S L; Fraenkel, Z; Frantz, J E; Franz, A; Frawley, A D; Fujiwara, K; Fukao, Y; Fusayasu, T; Garishvili, I; Glenn, A; Gong, H; Gonin, M; Goto, Y; Granier de Cassagnac, R; Grau, N; Greene, S V; Grosse Perdekamp, M; Gunji, T; Gustafsson, H-Å; Haggerty, J S; Hahn, K I; Hamagaki, H; Hamblen, J; Han, R; Hanks, J; Hartouni, E P; Haslum, E; Hayano, R; He, X; Heffner, M; Hemmick, T K; Hester, T; Hill, J C; Hohlmann, M; Holzmann, W; Homma, K; Hong, B; Horaguchi, T; Hornback, D; Huang, S; Ichihara, T; Ichimiya, R; Ide, J; Ikeda, Y; Imai, K; Inaba, M; Isenhower, D; Ishihara, M; Isobe, T; Issah, M; Isupov, A; Ivanischev, D; Jacak, B V; Jia, J; Jin, J; Johnson, B M; Joo, K S; Jouan, D; Jumper, D S; Kajihara, F; Kametani, S; Kamihara, N; Kamin, J; Kang, J H; Kapustinsky, J; Karatsu, K; Kawall, D; Kawashima, M; Kazantsev, A V; Kempel, T; Khanzadeev, A; Kijima, K M; Kim, B I; Kim, D H; Kim, D J; Kim, E; Kim, E-J; Kim, S H; Kim, Y-J; Kinney, E; Kiriluk, K; Kiss, A; Kistenev, E; Kochenda, L; Komkov, B; Konno, M; Koster, J; Kotchetkov, D; Kozlov, A; Král, A; Kravitz, A; Kunde, G J; Kurita, K; Kurosawa, M; Kwon, Y; Kyle, G S; Lacey, R; Lai, Y S; Lajoie, J G; Lebedev, A; Lee, D M; Lee, J; Lee, K; Lee, K B; Lee, K S; Leitch, M J; Leite, M A L; Leitner, E; Lenzi, B; Li, X; Liebing, P; Linden Levy, L A; Liška, T; Litvinenko, A; Liu, H; Liu, M X; Love, B; Luechtenborg, R; Lynch, D; Maguire, C F; Makdisi, Y I; Malakhov, A; Malik, M D; Manko, V I; Mannel, E; Mao, Y; Masui, H; Matathias, F; McCumber, M; McGaughey, P L; Means, N; Meredith, B; Miake, Y; Mignerey, A C; Mikeš, P; Miki, K; Milov, A; Mishra, M; Mitchell, J T; Mohanty, A K; Morino, Y; Morreale, A; Morrison, D P; Moukhanova, T V; Murata, J; Nagamiya, S; Nagle, J L; Naglis, M; Nagy, M I; Nakagawa, I; Nakamiya, Y; Nakamura, T; Nakano, K; Newby, J; Nguyen, M; Niida, T; Nouicer, R; Nyanin, A S; O'Brien, E; Oda, S X; Ogilvie, C A; Oka, M; Okada, K; Onuki, Y; Oskarsson, A; Ouchida, M; Ozawa, K; Pak, R; Pantuev, V; Papavassiliou, V; Park, I H; Park, J; Park, S K; Park, W J; Pate, S F; Pei, H; Peng, J-C; Pereira, H; Peresedov, V; Peressounko, D Yu; Pinkenburg, C; Pisani, R P; Proissl, M; Purschke, M L; Purwar, A K; Qu, H; Rak, J; Rakotozafindrabe, A; Ravinovich, I; Read, K F; Reygers, K; Riabov, V; Riabov, Y; Richardson, E; Roach, D; Roche, G; Rolnick, S D; Rosati, M; Rosen, C A; Rosendahl, S S E; Rosnet, P; Rukoyatkin, P; Ružička, P; Sahlmueller, B; Saito, N; Sakaguchi, T; Sakashita, K; Samsonov, V; Sano, S; Sato, T; Sawada, S; Sedgwick, K; Seele, J; Seidl, R; Semenov, A Yu; Seto, R; Sharma, D; Shein, I; Shibata, T-A; Shigaki, K; Shimomura, M; Shoji, K; Shukla, P; Sickles, A; Silva, C L; Silvermyr, D; Silvestre, C; Sim, K S; Singh, B K; Singh, C P; Singh, V; Slunečka, M; Soltz, R A; Sondheim, W E; Sorensen, S P; Sourikova, I V; Sparks, N A; Stankus, P W; Stenlund, E; Stoll, S P; Sugitate, T; Sukhanov, A; Sziklai, J; Takagui, E M; Taketani, A; Tanabe, R; Tanaka, Y; Tanida, K; Tannenbaum, M J; Tarafdar, S; Taranenko, A; Tarján, P; Themann, H; Thomas, T L; Todoroki, T; Togawa, M; Toia, A; Tomášek, L; Torii, H; Towell, R S; Tserruya, I; Tsuchimoto, Y; Vale, C; Valle, H; van Hecke, H W; Vazquez-Zambrano, E; Veicht, A; Velkovska, J; Vértesi, R; Vinogradov, A A; Virius, M; Vrba, V; Vznuzdaev, E; Wang, X R; Watanabe, D; Watanabe, K; Watanabe, Y; Wei, F; Wei, R; Wessels, J; White, S N; Winter, D; Wood, J P; Woody, C L; Wright, R M; Wysocki, M; Xie, W; Yamaguchi, Y L; Yamaura, K; Yang, R; Yanovich, A; Ying, J; Yokkaichi, S; You, Z; Young, G R; Younus, I; Yushmanov, I E; Zajc, W A; Zhang, C; Zhou, S; Zolin, L

    2014-06-01

    Charged-pion-interferometry measurements were made with respect to the second- and third-order event plane for Au+Au collisions at sqrt[s_{NN}]=200  GeV. A strong azimuthal-angle dependence of the extracted Gaussian-source radii was observed with respect to both the second- and third-order event planes. The results for the second-order dependence indicate that the initial eccentricity is reduced during the medium evolution, which is consistent with previous results. In contrast, the results for the third-order dependence indicate that the initial triangular shape is significantly reduced and potentially reversed by the end of the medium evolution, and that the third-order oscillations are largely dominated by the dynamical effects from triangular flow.

  4. Azimuthal-Angle Dependence of Charged-Pion-Interferometry Measurements with Respect to Second- and Third-Order Event Planes in Au +Au Collisions at √sNN =200 GeV

    Science.gov (United States)

    Adare, A.; Afanasiev, S.; Aidala, C.; Ajitanand, N. N.; Akiba, Y.; Al-Bataineh, H.; Alexander, J.; Aoki, K.; Aramaki, Y.; Atomssa, E. T.; Averbeck, R.; Awes, T. C.; Azmoun, B.; Babintsev, V.; Bai, M.; Baksay, G.; Baksay, L.; Barish, K. N.; Bassalleck, B.; Basye, A. T.; Bathe, S.; Baublis, V.; Baumann, C.; Bazilevsky, A.; Belikov, S.; Belmont, R.; Bennett, R.; Berdnikov, A.; Berdnikov, Y.; Bickley, A. A.; Bok, J. S.; Boyle, K.; Brooks, M. L.; Buesching, H.; Bumazhnov, V.; Bunce, G.; Butsyk, S.; Camacho, C. M.; Campbell, S.; Chen, C.-H.; Chi, C. Y.; Chiu, M.; Choi, I. J.; Choudhury, R. K.; Christiansen, P.; Chujo, T.; Chung, P.; Chvala, O.; Cianciolo, V.; Citron, Z.; Cole, B. A.; Connors, M.; Constantin, P.; Csanád, M.; Csörgő, T.; Dahms, T.; Dairaku, S.; Danchev, I.; Das, K.; Datta, A.; David, G.; Denisov, A.; Deshpande, A.; Desmond, E. J.; Dietzsch, O.; Dion, A.; Donadelli, M.; Drapier, O.; Drees, A.; Drees, K. A.; Durham, J. M.; Durum, A.; Dutta, D.; Edwards, S.; Efremenko, Y. V.; Ellinghaus, F.; Engelmore, T.; Enokizono, A.; En'yo, H.; Esumi, S.; Fadem, B.; Fields, D. E.; Finger, M.; Finger, M.; Fleuret, F.; Fokin, S. L.; Fraenkel, Z.; Frantz, J. E.; Franz, A.; Frawley, A. D.; Fujiwara, K.; Fukao, Y.; Fusayasu, T.; Garishvili, I.; Glenn, A.; Gong, H.; Gonin, M.; Goto, Y.; Granier de Cassagnac, R.; Grau, N.; Greene, S. V.; Grosse Perdekamp, M.; Gunji, T.; Gustafsson, H.-Å.; Haggerty, J. S.; Hahn, K. I.; Hamagaki, H.; Hamblen, J.; Han, R.; Hanks, J.; Hartouni, E. P.; Haslum, E.; Hayano, R.; He, X.; Heffner, M.; Hemmick, T. K.; Hester, T.; Hill, J. C.; Hohlmann, M.; Holzmann, W.; Homma, K.; Hong, B.; Horaguchi, T.; Hornback, D.; Huang, S.; Ichihara, T.; Ichimiya, R.; Ide, J.; Ikeda, Y.; Imai, K.; Inaba, M.; Isenhower, D.; Ishihara, M.; Isobe, T.; Issah, M.; Isupov, A.; Ivanischev, D.; Jacak, B. V.; Jia, J.; Jin, J.; Johnson, B. M.; Joo, K. S.; Jouan, D.; Jumper, D. S.; Kajihara, F.; Kametani, S.; Kamihara, N.; Kamin, J.; Kang, J. H.; Kapustinsky, J.; Karatsu, K.; Kawall, D.; Kawashima, M.; Kazantsev, A. V.; Kempel, T.; Khanzadeev, A.; Kijima, K. M.; Kim, B. I.; Kim, D. H.; Kim, D. J.; Kim, E.; Kim, E.-J.; Kim, S. H.; Kim, Y.-J.; Kinney, E.; Kiriluk, K.; Kiss, Á.; Kistenev, E.; Kochenda, L.; Komkov, B.; Konno, M.; Koster, J.; Kotchetkov, D.; Kozlov, A.; Král, A.; Kravitz, A.; Kunde, G. J.; Kurita, K.; Kurosawa, M.; Kwon, Y.; Kyle, G. S.; Lacey, R.; Lai, Y. S.; Lajoie, J. G.; Lebedev, A.; Lee, D. M.; Lee, J.; Lee, K.; Lee, K. B.; Lee, K. S.; Leitch, M. J.; Leite, M. A. L.; Leitner, E.; Lenzi, B.; Li, X.; Liebing, P.; Linden Levy, L. A.; Liška, T.; Litvinenko, A.; Liu, H.; Liu, M. X.; Love, B.; Luechtenborg, R.; Lynch, D.; Maguire, C. F.; Makdisi, Y. I.; Malakhov, A.; Malik, M. D.; Manko, V. I.; Mannel, E.; Mao, Y.; Masui, H.; Matathias, F.; McCumber, M.; McGaughey, P. L.; Means, N.; Meredith, B.; Miake, Y.; Mignerey, A. C.; Mikeš, P.; Miki, K.; Milov, A.; Mishra, M.; Mitchell, J. T.; Mohanty, A. K.; Morino, Y.; Morreale, A.; Morrison, D. P.; Moukhanova, T. V.; Murata, J.; Nagamiya, S.; Nagle, J. L.; Naglis, M.; Nagy, M. I.; Nakagawa, I.; Nakamiya, Y.; Nakamura, T.; Nakano, K.; Newby, J.; Nguyen, M.; Niida, T.; Nouicer, R.; Nyanin, A. S.; O'Brien, E.; Oda, S. X.; Ogilvie, C. A.; Oka, M.; Okada, K.; Onuki, Y.; Oskarsson, A.; Ouchida, M.; Ozawa, K.; Pak, R.; Pantuev, V.; Papavassiliou, V.; Park, I. H.; Park, J.; Park, S. K.; Park, W. J.; Pate, S. F.; Pei, H.; Peng, J.-C.; Pereira, H.; Peresedov, V.; Peressounko, D. Yu.; Pinkenburg, C.; Pisani, R. P.; Proissl, M.; Purschke, M. L.; Purwar, A. K.; Qu, H.; Rak, J.; Rakotozafindrabe, A.; Ravinovich, I.; Read, K. F.; Reygers, K.; Riabov, V.; Riabov, Y.; Richardson, E.; Roach, D.; Roche, G.; Rolnick, S. D.; Rosati, M.; Rosen, C. A.; Rosendahl, S. S. E.; Rosnet, P.; Rukoyatkin, P.; Ružička, P.; Sahlmueller, B.; Saito, N.; Sakaguchi, T.; Sakashita, K.; Samsonov, V.; Sano, S.; Sato, T.; Sawada, S.; Sedgwick, K.; Seele, J.; Seidl, R.; Semenov, A. Yu.; Seto, R.; Sharma, D.; Shein, I.; Shibata, T.-A.; Shigaki, K.; Shimomura, M.; Shoji, K.; Shukla, P.; Sickles, A.; Silva, C. L.; Silvermyr, D.; Silvestre, C.; Sim, K. S.; Singh, B. K.; Singh, C. P.; Singh, V.; Slunečka, M.; Soltz, R. A.; Sondheim, W. E.; Sorensen, S. P.; Sourikova, I. V.; Sparks, N. A.; Stankus, P. W.; Stenlund, E.; Stoll, S. P.; Sugitate, T.; Sukhanov, A.; Sziklai, J.; Takagui, E. M.; Taketani, A.; Tanabe, R.; Tanaka, Y.; Tanida, K.; Tannenbaum, M. J.; Tarafdar, S.; Taranenko, A.; Tarján, P.; Themann, H.; Thomas, T. L.; Todoroki, T.; Togawa, M.; Toia, A.; Tomášek, L.; Torii, H.; Towell, R. S.; Tserruya, I.; Tsuchimoto, Y.; Vale, C.; Valle, H.; van Hecke, H. W.; Vazquez-Zambrano, E.; Veicht, A.; Velkovska, J.; Vértesi, R.; Vinogradov, A. A.; Virius, M.; Vrba, V.; Vznuzdaev, E.; Wang, X. R.; Watanabe, D.; Watanabe, K.; Watanabe, Y.; Wei, F.; Wei, R.; Wessels, J.; White, S. N.; Winter, D.; Wood, J. P.; Woody, C. L.; Wright, R. M.; Wysocki, M.; Xie, W.; Yamaguchi, Y. L.; Yamaura, K.; Yang, R.; Yanovich, A.; Ying, J.; Yokkaichi, S.; You, Z.; Young, G. R.; Younus, I.; Yushmanov, I. E.; Zajc, W. A.; Zhang, C.; Zhou, S.; Zolin, L.; Phenix Collaboration

    2014-06-01

    Charged-pion-interferometry measurements were made with respect to the second- and third-order event plane for Au +Au collisions at √sNN =200 GeV. A strong azimuthal-angle dependence of the extracted Gaussian-source radii was observed with respect to both the second- and third-order event planes. The results for the second-order dependence indicate that the initial eccentricity is reduced during the medium evolution, which is consistent with previous results. In contrast, the results for the third-order dependence indicate that the initial triangular shape is significantly reduced and potentially reversed by the end of the medium evolution, and that the third-order oscillations are largely dominated by the dynamical effects from triangular flow.

  5. Two-component multi-configurational second-order perturbation theory with Kramers restricted complete active space self-consistent field reference function and spin-orbit relativistic effective core potential

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Inkoo; Lee, Yoon Sup, E-mail: yslee@kaist.edu [Department of Chemistry, Korea Advanced Institute of Science and Technology (KAIST), Daejeon 305-701 (Korea, Republic of)

    2014-10-28

    We report the formulation and implementation of KRCASPT2, a two-component multi-configurational second-order perturbation theory based on Kramers restricted complete active space self-consistent field (KRCASSCF) reference function, in the framework of the spin-orbit relativistic effective core potential. The zeroth-order Hamiltonian is defined as the sum of nondiagonal one-electron operators with generalized two-component Fock matrix elements as scalar factors. The Kramers symmetry within the zeroth-order Hamiltonian is maintained via the use of a state-averaged density, allowing a consistent treatment of degenerate states. The explicit expressions are derived for the matrix elements of the zeroth-order Hamiltonian as well as for the perturbation vector. The use of a fully variational reference function and nondiagonal operators in relativistic multi-configurational perturbation theory is reported for the first time. A series of initial calculations are performed on the ionization potential and excitation energies of the atoms of the 6p-block; the results display a significant improvement over those from KRCASSCF, showing a closer agreement with experimental results. Accurate atomic properties of the superheavy elements of the 7p-block are also presented, and the electronic structures of the low-lying excited states are compared with those of their lighter homologues.

  6. Two-component multi-configurational second-order perturbation theory with Kramers restricted complete active space self-consistent field reference function and spin-orbit relativistic effective core potential.

    Science.gov (United States)

    Kim, Inkoo; Lee, Yoon Sup

    2014-10-28

    We report the formulation and implementation of KRCASPT2, a two-component multi-configurational second-order perturbation theory based on Kramers restricted complete active space self-consistent field (KRCASSCF) reference function, in the framework of the spin-orbit relativistic effective core potential. The zeroth-order Hamiltonian is defined as the sum of nondiagonal one-electron operators with generalized two-component Fock matrix elements as scalar factors. The Kramers symmetry within the zeroth-order Hamiltonian is maintained via the use of a state-averaged density, allowing a consistent treatment of degenerate states. The explicit expressions are derived for the matrix elements of the zeroth-order Hamiltonian as well as for the perturbation vector. The use of a fully variational reference function and nondiagonal operators in relativistic multi-configurational perturbation theory is reported for the first time. A series of initial calculations are performed on the ionization potential and excitation energies of the atoms of the 6p-block; the results display a significant improvement over those from KRCASSCF, showing a closer agreement with experimental results. Accurate atomic properties of the superheavy elements of the 7p-block are also presented, and the electronic structures of the low-lying excited states are compared with those of their lighter homologues.

  7. Magnetism and Pressure-Induced Superconductivity of Checkerboard-Type Charge-Ordered Molecular Conductor β-(meso-DMBEDT-TTF2X (X = PF6 and AsF6

    Directory of Open Access Journals (Sweden)

    Yutaka Nishio

    2012-11-01

    Full Text Available The metallic state of the molecular conductor β-(meso-DMBEDT-TTF2X (DMBEDT-TTF = 2-(5,6-dihydro-1,3-dithiolo[4,5-b][1,4]dithiin-2-ylidene-5,6-dihydro-5,6-dimethyl-1,3-dithiolo[4,5-b][1,4]dithiin, X = PF6, AsF6 is transformed into the checkerboard-type charge-ordered state at around 75–80 K with accompanying metal-insulator (MI transition on the anisotropic triangular lattice. With lowering temperatures, the magnetic susceptibility decreases gradually and reveals a sudden drop at the MI transition. By applying pressure, the charge-ordered state is suppressed and superconductivity appears in β-(meso-DMBEDT-TTF2AsF6 as well as in the reported β-(meso-DMBEDT-TTF2PF6. The charge-ordered spin-gapped state and the pressure-induced superconducting state are discussed through the paired-electron crystal (PEC model, where the spin-bonded electron pairs stay and become mobile in the crystal, namely the valence-bond solid (VBS and the resonant valence bonded (RVB state in the quarter-filled band structure.

  8. Photoinduced Change in the Charge Order Pattern in the Quarter-Filled Organic Conductor (EDO-TTF)2PF6 with a Strong Electron-Phonon Interaction

    Science.gov (United States)

    Onda, Ken; Ogihara, Sho; Yonemitsu, Kenji; Maeshima, Nobuya; Ishikawa, Tadahiko; Okimoto, Yoichi; Shao, Xiangfeng; Nakano, Yoshiaki; Yamochi, Hideki; Saito, Gunzi; Koshihara, Shin-Ya

    2008-08-01

    The quasistable state in the photoinduced phase transition for the quasi-one-dimensional quarter-filled organic conductor (EDO-TTF)2PF6 has been examined by ultrafast reflective measurements and time-dependent model calculations incorporating both electron-electron and electron-phonon interactions. The transient optical conductivity spectrum over a wide probe photon-energy range revealed that photoexcitation induced a new type of charge-disproportionate state. Additionally, coherent and incoherent oscillations dependent on probe photon energies were found, as predicted by the calculation.

  9. Inflammation of the Orbit

    Science.gov (United States)

    ... Boomers Additional Content Medical News Inflammation of the Orbit (Inflammatory Orbital Pseudotumor) By James Garrity, MD, Mayo ... Socket Disorders Cavernous Sinus Thrombosis Inflammation of the Orbit Orbital Cellulitis Preseptal Cellulitis Tumors of the Orbit ...

  10. Beam transport optics of dipole fringe field in the framework of third-order matrix theory

    Energy Technology Data Exchange (ETDEWEB)

    Sagalovsky, L. (Argonne National Lab. (USA))

    1990-12-01

    The paper describes analytical methods for studying the optical aberrations of charged particles' orbits in an extended fringing field of a dipole magnet. Solutions are obtained up to the third order in the formalism of the transfer matrix theory. (orig.).

  11. Neutron and magnetic studies of L a0.7S r0.3M n1 -xC rxO3 (x ≤0.7 ) : A homogeneous charge-ordered system

    Science.gov (United States)

    Creel, Thomas F.; Yang, Jinbo; Malik, Satish K.; Quezado, S.; Pringle, O. A.; Yelon, William B.; James, William J.

    2016-02-01

    Structural and magnetic properties of L a0.7S r0.3M n1 -xC rxO3(0 order to determine the effect of substitution of C r3 + for M n3 + . The data consist of neutron and x-ray powder-diffraction and magnetization measurements. We previously suggested these systems transition from ferromagnetic to antiferromagnetic ordering with the intermediate concentrations containing coexisting ferromagnetic and antiferromagnetic domains. Upon further detailed examination, we find that the neutron data can be fit using a single homogeneous long-range magnetically ordered state and compositionally dependent charge ordering. The magnetic structures are controlled by the competition between Mn-Mn, Mn-Cr, and Cr-Cr interactions (double exchange and superexchange). The metal to semimetal and semimetal to insulator transitions can be quantitatively described as due to the localization effect of superexchange. The presence of charge ordered states in the insulating region arises from the favorable energetics of M n4 +-O -C r3 + superexchange bonds relative to M n3 +-O -C r3 + bonds.

  12. The temperature evolution of the out-of-plane correlation lengths of charge-stripe ordered La1.725Sr0.275NiO4

    DEFF Research Database (Denmark)

    Freeman, P.G.; Christensen, Niels Bech; Prabhakaran, D.;

    2010-01-01

    The temperature dependence of the magnetic order of stripe-ordered La1.725Sr0.275NiO4 is investigated by neutron diffraction. Upon cooling, the widths of the magnetic Bragg peaks are observed to broaden. The degree of broadening is found to be very different for l = odd-integer and l = even-integ...

  13. Orbital science's 'Bermuda Triangle'

    Science.gov (United States)

    Sherrill, Thomas J.

    1991-02-01

    The effects of a part of the inner Van Allen belt lying closest to the earth, known as the South Atlantic Anomaly (SAA) upon spacecraft including the Hubble Space Telescope (HST), are discussed. The area consists of positively charged ions and electrons from the Van Allen Belt which become trapped in the earth's dipole field. Contor maps representing the number of protons per square centimeter per second having energies greater than 10 million electron volts are presented. It is noted that the HST orbit causes it to spend about 15 percent of its time in the SAA, but that, unlike the experience with earlier spacecraft, the satellite's skin, internal structure, and normal electronic's packaging provides sufficient protection against eletrons, although some higher energy protons still get through. Various charged particle effects which can arise within scientific instruments including fluorescence, Cerenkov radiation, and induced radioactivity are described.

  14. Control of the spin to charge conversion using the inverse Rashba-Edelstein effect

    Energy Technology Data Exchange (ETDEWEB)

    Sangiao, S. [Service de Physique de l' Etat Condensé, CEA Saclay, DSM/IRAMIS/SPEC, bat 772, CNRS UMR 3680, F-91191 Gif-sur-Yvette (France); Laboratorio de Microscopías Avanzadas (LMA), Instituto de Nanociencia de Aragón (INA) and Departamento de Física de la Materia Condensada, Universidad de Zaragoza, 50018 Zaragoza (Spain); Fundación ARAID, 50018 Zaragoza (Spain); De Teresa, J. M. [Laboratorio de Microscopías Avanzadas (LMA), Instituto de Nanociencia de Aragón (INA) and Departamento de Física de la Materia Condensada, Universidad de Zaragoza, 50018 Zaragoza (Spain); Instituto de Ciencia de Materiales de Aragón (ICMA), Universidad de Zaragoza-CSIC, Facultad de Ciencias, 50009 Zaragoza (Spain); Morellon, L.; Martinez-Velarte, M. C. [Laboratorio de Microscopías Avanzadas (LMA), Instituto de Nanociencia de Aragón (INA) and Departamento de Física de la Materia Condensada, Universidad de Zaragoza, 50018 Zaragoza (Spain); Lucas, I. [Laboratorio de Microscopías Avanzadas (LMA), Instituto de Nanociencia de Aragón (INA) and Departamento de Física de la Materia Condensada, Universidad de Zaragoza, 50018 Zaragoza (Spain); Fundación ARAID, 50018 Zaragoza (Spain); Viret, M., E-mail: michel.viret@cea.fr [Service de Physique de l' Etat Condensé, CEA Saclay, DSM/IRAMIS/SPEC, bat 772, CNRS UMR 3680, F-91191 Gif-sur-Yvette (France)

    2015-04-27

    We show here that using spin orbit coupling interactions at a metallic interface it is possible to control the sign of the spin to charge conversion in a spin pumping experiment. Using the intrinsic symmetry of the “Inverse Rashba Edelstein Effect” (IREE) in a Bi/Ag interface, the charge current changes sign when reversing the order of the Ag and Bi stacking. This confirms the IREE nature of the conversion of spin into charge in these interfaces and opens the way to tailoring the spin sensing voltage by an appropriate trilayer sequence.

  15. Independent freezing of charge and spin dynamics in La1.5Sr0.5CoO4

    Science.gov (United States)

    Zaliznyak; Hill; Tranquada; Erwin; Moritomo

    2000-11-13

    We present elastic and quasielastic neutron scattering measurements characterizing peculiar short-range charge-orbital and spin order in the layered perovskite material La1.5Sr0.5CoO4. We find that below T(c) approximately 750 K holes introduced by Sr doping lose mobility and enter a statically ordered charge glass phase with loosely correlated checkerboard arrangement of empty and occupied d(3z(2)-r(2)) orbitals ( Co3+ and Co2+). The dynamics of the resultant mixed spin system is governed by the anisotropic nature of the crystal-field Hamiltonian and the peculiar exchange pattern produced by the orbital order. It undergoes a spin freezing transition at a much lower temperature, T(s) less, similar30 K.

  16. Diffractive molecular-orbital tomography

    Science.gov (United States)

    Zhai, Chunyang; Zhu, Xiaosong; Lan, Pengfei; Wang, Feng; He, Lixin; Shi, Wenjing; Li, Yang; Li, Min; Zhang, Qingbin; Lu, Peixiang

    2017-03-01

    High-order-harmonic generation in the interaction of femtosecond lasers with atoms and molecules opens the path to molecular-orbital tomography and to probe the electronic dynamics with attosecond-Ångström resolutions. Molecular-orbital tomography requires both the amplitude and phase of the high-order harmonics. Yet the measurement of phases requires sophisticated techniques and represents formidable challenges at present. Here we report a scheme, called diffractive molecular-orbital tomography, to retrieve the molecular orbital solely from the amplitude of high-order harmonics without measuring any phase information. We have applied this method to image the molecular orbitals of N2, CO2, and C2H2 . The retrieved orbital is further improved by taking account the correction of Coulomb potential. The diffractive molecular-orbital tomography scheme, removing the roadblock of phase measurement, significantly simplifies the molecular-orbital tomography procedure and paves an efficient and robust way to the imaging of more complex molecules.

  17. Charge-transport simulations in organic semiconductors

    Energy Technology Data Exchange (ETDEWEB)

    May, Falk

    2012-07-06

    In this thesis we have extended the methods for microscopic charge-transport simulations for organic semiconductors, where weak intermolecular interactions lead to spatially localized charge carriers, and the charge transport occurs as an activated hopping process between diabatic states. In addition to weak electronic couplings between these states, different electrostatic environments in the organic material lead to a broadening of the density of states for the charge energies which limits carrier mobilities. The contributions to the method development include (i) the derivation of a bimolecular charge-transfer rate, (ii) the efficient evaluation of intermolecular (outer-sphere) reorganization energies, (iii) the investigation of effects of conformational disorder on intramolecular reorganization energies or internal site energies and (iv) the inclusion of self-consistent polarization interactions for calculation of charge energies. These methods were applied to study charge transport in amorphous phases of small molecules used in the emission layer of organic light emitting diodes (OLED). When bulky substituents are attached to an aromatic core in order to adjust energy levels or prevent crystallization, a small amount of delocalization of the frontier orbital to the substituents can increase electronic couplings between neighboring molecules. This leads to improved charge-transfer rates and, hence, larger charge-mobility. We therefore suggest using the mesomeric effect (as opposed to the inductive effect) when attaching substituents to aromatic cores, which is necessary for example in deep blue OLEDs, where the energy levels of a host molecule have to be adjusted to those of the emitter. Furthermore, the energy landscape for charges in an amorphous phase cannot be predicted by mesoscopic models because they approximate the realistic morphology by a lattice and represent molecular charge distributions in a multipole expansion. The microscopic approach shows that

  18. Spin- and orbital-Hall effect in cyclic group symmetric metasurface

    CERN Document Server

    Lee, Yeon Ui; Bedu, Frederic; Kim, Ji Su; Fages, Frederic; Wu, Jeong Weon

    2016-01-01

    Vortex beam carries orbital angular momentum (AM), important in increasing the signal channels for communications. Creation of vortex beams has been achieved by use of geometric phase in subwavelength diffraction grating and liquid crystal q-plates. Anisotropic planar structure, metasurface, is utilized to enhance spin-orbit interaction for spin-dependent shaping and control of the intensity and phase distributions. High-efficiency spin-to-orbital AM conversion (SOC) has been demonstrated to generate vortex beams with high topological charges in the visible based on dielectric metasurfaces. Here, we introduce a cyclic group symmetric metasurface (CGSM) to generate vortex beam exhibiting a spin- and orbital-AM dependent transverse shift in SOC. By designing CGSMs belonging to the cyclic group Cn, dynamical phase of cross-polarization scattered beam is altered according to the order n of cyclic group while keeping geometric phase constant. When n-fold rotational symmetry of azimuthal dynamical phase gradient is...

  19. Geometric orbit datum and orbit covers

    Institute of Scientific and Technical Information of China (English)

    梁科; 侯自新

    2001-01-01

    Vogan conjectured that the parabolic induction of orbit data is independent of the choice of the parabolic subgroup. In this paper we first give the parabolic induction of orbit covers, whose relationship with geometric orbit datum is also induced. Hence we show a geometric interpretation of orbit data and finally prove the conjugation for geometric orbit datum using geometric method.

  20. Spin Orbit Torque in Ferromagnetic Semiconductors

    KAUST Repository

    Li, Hang

    2016-06-21

    Electrons not only have charges but also have spin. By utilizing the electron spin, the energy consumption of electronic devices can be reduced, their size can be scaled down and the efficiency of `read\\' and `write\\' in memory devices can be significantly improved. Hence, the manipulation of electron spin in electronic devices becomes more and more appealing for the advancement of microelectronics. In spin-based devices, the manipulation of ferromagnetic order parameter using electrical currents is a very useful means for current-driven operation. Nowadays, most of magnetic memory devices are based on the so-called spin transfer torque, which stems from the spin angular momentum transfer between a spin-polarized current and the magnetic order parameter. Recently, a novel spin torque effect, exploiting spin-orbit coupling in non-centrosymmetric magnets, has attracted a massive amount of attention. This thesis addresses the nature of spin-orbit coupled transport and torques in non-centrosymmetric magnetic semiconductors. We start with the theoretical study of spin orbit torque in three dimensional ferromagnetic GaMnAs. Using the Kubo formula, we calculate both the current-driven field-like torque and anti-damping-like torque. We compare the numerical results with the analytical expressions in the model case of a magnetic Rashba two-dimensional electron gas. Parametric dependencies of the different torque components and similarities to the analytical results of the Rashba two-dimensional electron gas in the weak disorder limit are described. Subsequently we study spin-orbit torques in two dimensional hexagonal crystals such as graphene, silicene, germanene and stanene. In the presence of staggered potential and exchange field, the valley degeneracy can be lifted and we obtain a valley-dependent Berry curvature, leading to a tunable antidamping torque by controlling the valley degree of freedom. This thesis then addresses the influence of the quantum spin Hall

  1. Coexistence of, and Competition between, Superconductivity and Charge-Stripe Order in La1.6-xNd0.4SrxCuO4

    Science.gov (United States)

    Tranquada, J. M.; Axe, J. D.; Ichikawa, N.; Moodenbaugh, A. R.; Nakamura, Y.; Uchida, S.

    1997-01-01

    Previously we have presented evidence for stripe order of holes and spins in La1.6-xNd0.4SrxCuO4 with x = 0.12. Here we show, via neutron diffraction measurements of magnetic scattering, that similar order occurs in crystals with x = 0.15 and 0.20. Zero-field-cooled magnetization measurements show that all three compositions are also superconducting, with the superconducting transition temperature increasing as the low-temperature staggered magnetization decreases. These results directly demonstrate an intimate connection between stripe correlations and superconductivity.

  2. Detection of charge scattering associated with stripe order in La1.775Sr0.225NiO4 by hard-x-ray diffraction

    Science.gov (United States)

    Vigliante, A.; von Zimmermann, M.; Schneider, J. R.; Frello, T.; Andersen, N. H.; Madsen, J.; Buttrey, D. J.; Gibbs, Doon; Tranquada, J. M.

    1997-10-01

    In the past few years neutron-scattering experiments have shown very intriguing stripe correlations of spins and holes in hole-doped La2NiO4 and La2CuO4. As yet, no x-ray-diffraction experiment has confirmed the neutron results and the topic is still controversial. In this paper we report the observation of stripe correlations of holes by x-ray diffraction. The experiments were performed in Laue geometry at the hard-x-ray beamline BW5 at HASYLAB on a crystal of La1.775Sr0.225NiO4 which was previously studied by neutron diffraction. Temperature dependences of the intensities and wave vectors of the charge-density-modulation peaks were characterized and found to be in good agreement with the neutron-scattering results. Interestingly, weak, temperature-dependent scattering was also observed at positions consistent with nonresonant x-ray magnetic scattering from the spin correlations; however, a definitive determination of its origin remains lacking.

  3. Bounding Extreme Spacecraft Charging in the Lunar Environment

    Science.gov (United States)

    Minow, Joseph I.; Parker, Linda N.

    2008-01-01

    Robotic and manned spacecraft from the Apollo era demonstrated that the lunar surface in daylight will charge to positive potentials of a few tens of volts because the photoelectron current dominates the charging process. In contrast, potentials of the lunar surface in darkness which were predicted to be on the order of a hundred volts negative in the Apollo era have been shown more recently to reach values of a few hundred volts negative with extremes on the order of a few kilovolts. The recent measurements of night time lunar surface potentials are based on electron beams in the Lunar Prospector Electron Reflectometer data sets interpreted as evidence for secondary electrons generated on the lunar surface accelerated through a plasma sheath from a negatively charged lunar surface. The spacecraft potential was not evaluated in these observations and therefore represents a lower limit to the magnitude of the lunar negative surface potential. This paper will describe a method for obtaining bounds on the magnitude of lunar surface potentials from spacecraft measurements in low lunar orbit based on estimates of the spacecraft potential. We first use Nascap-2k surface charging analyses to evaluate potentials of spacecraft in low lunar orbit and then include the potential drops between the ambient space environment and the spacecraft to the potential drop between the lunar surface and the ambient space environment to estimate the lunar surface potential from the satellite measurements.

  4. Magnetic and electrical studies on La{sub 0.4}Sm{sub 0.1}Ca{sub 0.5}MnO{sub 3} charge ordered manganite

    Energy Technology Data Exchange (ETDEWEB)

    Krichene, A., E-mail: akramkri@hotmail.fr [Laboratoire de Physique des Matériaux, Faculté des Sciences de Sfax, Université de Sfax, B. P. 1171, 3000 Sfax (Tunisia); Solanki, P.S. [Department of Physics, Saurashtra University, Rajkot 360005 (India); Venkateshwarlu, D. [UGC-DAE Consortium for Scientific Research, University Campus, Khandwa Road, Indore 452017 (India); Rayaprol, S. [UGC-DAE Consortium for Scientific Research, Mumbai Centre, B.A.R.C. Campus, Mumbai 400085 (India); Ganesan, V. [UGC-DAE Consortium for Scientific Research, University Campus, Khandwa Road, Indore 452017 (India); Boujelben, W. [Laboratoire de Physique des Matériaux, Faculté des Sciences de Sfax, Université de Sfax, B. P. 1171, 3000 Sfax (Tunisia); Kuberkar, D.G. [Department of Physics, Saurashtra University, Rajkot 360005 (India)

    2015-05-01

    We have reported in this work the effect of the partial substitution of lanthanum by samarium on the structural, electrical and magnetic properties of La{sub 0.5}Ca{sub 0.5}MnO{sub 3}. The magnetic study indicated that substitution promotes charge ordering and weakens ferromagnetism. Below T{sub C}=123 K, the compound La{sub 0.4}Sm{sub 0.1}Ca{sub 0.5}MnO{sub 3} is a mixture of ferromagnetic and charge ordered antiferromagnetic domains. Between T{sub C} and T{sub CO}=215 K, the structure is paramagnetic with the presence of antiferromagnetic domains. The fractions of the coexisting magnetic phases are highly dependent on the applied magnetic field value. Resistivity measurements reveal the presence of an insulating-metal transition at T{sub ρ}=123 K. The equality between T{sub C} and T{sub ρ} indicates the presence of a correlation between magnetization and resistivity. For only 1 T applied field, we have reported a colossal value of magnetoresistance reaching 73% around T{sub C}. The origin of this high value is attributed to phase separation phenomenon. - Highlights: • Sm doping enhances charge ordering and weakens ferromagnetism in La{sub 0.5}Ca{sub 0.5}MnO{sub 3.} • Colossal magnetoresistance (73%) is recorded at 123 K for only 1 T applied field. • Phase separation is responsible for the magnetic and the magnetoresistive behavior.

  5. Spin-Orbit Coupling and the Conservation of Angular Momentum

    Science.gov (United States)

    Hnizdo, V.

    2012-01-01

    In nonrelativistic quantum mechanics, the total (i.e. orbital plus spin) angular momentum of a charged particle with spin that moves in a Coulomb plus spin-orbit-coupling potential is conserved. In a classical nonrelativistic treatment of this problem, in which the Lagrange equations determine the orbital motion and the Thomas equation yields the…

  6. Particle size dependence on the structural, transport and optical properties of charge-ordered Pr{sub 0.6}Ca{sub 0.4}MnO{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Kumar, Satyam [Department of Physics, Banaras Hindu University, Varanaasi 221005 (India); Dwivedi, G.D. [Department of Physics, Banaras Hindu University, Varanaasi 221005 (India); Department of Physics, National Sun Yat-sen University, Kaohsiung 80424, Taiwan (China); Lourembam, J. [Division of Physics and Applied Physics, School of Physical and Mathematical Sciences, Nanyang Technological University, Singapore 637371 (Singapore); Department of Physics, Indian Institute of Technology (Banaras Hindu University), Varanasi 221005 (India); Kumar, Shiv; Saxena, U.; Ghosh, A.K. [Department of Physics, Banaras Hindu University, Varanaasi 221005 (India); Chou, H. [Department of Physics, National Sun Yat-sen University, Kaohsiung 80424, Taiwan (China); Chatterjee, Sandip, E-mail: schatterji.app@iitbhu.ac.in [Department of Physics, Indian Institute of Technology (Banaras Hindu University), Varanasi 221005 (India)

    2015-11-15

    Structural, transport and optical properties of nano-crystalline Pr{sub 0.6}Ca{sub 0.4}MnO{sub 3} have been investigated to emphasize on the semiconducting properties of charge-ordered manganite. Rietveld refinement of X-ray diffraction pattern of Pr{sub 0.6}Ca{sub 0.4}MnO{sub 3} nanoparticles show that due to increase in sintering temperature, MnO{sub 6} octahedra elongated along z-direction and compressed in x-y plane. Both Mn–O–Mn angles are found to decrease with increasing sintering temperature. Fourier transform infrared (FTIR) spectroscopy measurements reveal that the stretching and bending vibration of Mn–O–Mn is responsible for the change in Mn–O–Mn bond length and bond angle respectively. With increasing sintering temperature, these vibrations tend to increase, which resulted in the further distortion of MnO{sub 6} octahedra. Magnetic measurements suggest that charge ordering is established and system becomes antiferromagnetic with increasing particle size. Resistivity behavior of Pr{sub 0.6}Ca{sub 0.4}MnO{sub 3} nanoparticles clearly exhibit semiconducting nature of these systems, which is due to the formation of charge-ordered state of Mn{sup 3+} and Mn{sup 4+}. Estimated optical band-gap of ∼3.7 eV for Pr{sub 0.6}Ca{sub 0.4}MnO{sub 3} nanocrystals, makes it a potential candidate for wide band-gap magnetic semiconductors. - Highlights: • Pr{sub 0.6}Ca{sub 0.4}MnO{sub 3} nanoparticles have been synthesized via sol–gel route. • Optical properties of charge-ordered Pr{sub 0.6}Ca{sub 0.4}MnO{sub 3} have been investigated. • Pr{sub 0.6}Ca{sub 0.4}MnO{sub 3} nanoparticles exhibit wide band-gap (3.7 eV) semiconducting nature. • Potential candidate for wide band-gap magnetic semiconductor device applications.

  7. Orbit analysis

    Energy Technology Data Exchange (ETDEWEB)

    Michelotti, L.

    1995-01-01

    The past fifteen years have witnessed a remarkable development of methods for analyzing single particle orbit dynamics in accelerators. Unlike their more classic counterparts, which act upon differential equations, these methods proceed by manipulating Poincare maps directly. This attribute makes them well matched for studying accelerators whose physics is most naturally modelled in terms of maps, an observation that has been championed most vigorously by Forest. In the following sections the author sketchs a little background, explains some of the physics underlying these techniques, and discusses the best computing strategy for implementing them in conjunction with modeling accelerators.

  8. Imaging of Orbital Infections

    OpenAIRE

    Seyed Hassan Mostafavi

    2010-01-01

    Preseptal and orbital cellulitis occur more commonly in children than adults. The history and physical examination are crucial in distinguishing between preseptal and orbital cellulitis. The orbital septum delineates the anterior eyelid soft tissues from the orbital soft tissue. Infections anterior to the orbital septum are classified as preseptal cellulitis and those posterior to the orbital septum are termed orbital cellulitis. "nRecognition of orbital involvement is important not only...

  9. Stable photon orbits in stationary axisymmetric electrovacuum spacetimes

    CERN Document Server

    Dolan, Sam R

    2016-01-01

    We investigate the existence and phenomenology of stable photon orbits (SPOs) in stationary axisymmetric electrovacuum spacetimes in four dimensions. First, we classify the equatorial circular photon orbits of Kerr-Newman spacetimes in the charge-spin plane. Second, using a Hamiltonian formulation, we show that Reissner-Nordstr\\"om di-holes (a family encompassing the Majumdar-Papapetrou and Weyl-Bach special cases) admit SPOs, in a certain parameter regime that we investigate. Third, we explore the transition from order to chaos for typical SPOs bounded within a torus around a di-hole, via a selection of Poincar\\'e sections. Finally, for general axisymmetric stationary spacetimes, we show that the Einstein-Maxwell field equations allow for the existence of SPOs in electrovacuum; but not in pure vacuum.

  10. Stable photon orbits in stationary axisymmetric electrovacuum spacetimes

    Science.gov (United States)

    Dolan, Sam R.; Shipley, Jake O.

    2016-08-01

    We investigate the existence and phenomenology of stable photon orbits (SPOs) in stationary axisymmetric electrovacuum spacetimes in four dimensions. First, we review the classification of equatorial circular photon orbits on Kerr-Newman spacetimes in the charge-spin plane. Second, using a Hamiltonian formulation, we show that Reissner-Nordström diholes (a family encompassing the Majumdar-Papapetrou and Weyl-Bach special cases) admit SPOs, in a certain parameter regime that we investigate. Third, we explore the transition from order to chaos for typical SPOs bounded within a toroidal region around a dihole, via a selection of Poincaré sections. Finally, for general axisymmetric stationary spacetimes, we show that the Einstein-Maxwell field equations allow for the existence of SPOs in electro vacuum, but not in pure vacuum.

  11. Small Mercury Relativity Orbiter

    Science.gov (United States)

    Bender, Peter L.; Vincent, Mark A.

    1989-01-01

    The accuracy of solar system tests of gravitational theory could be very much improved by range and Doppler measurements to a Small Mercury Relativity Orbiter. A nearly circular orbit at roughly 2400 km altitude is assumed in order to minimize problems with orbit determination and thermal radiation from the surface. The spacecraft is spin-stabilized and has a 30 cm diameter de-spun antenna. With K-band and X-band ranging systems using a 50 MHz offset sidetone at K-band, a range accuracy of 3 cm appears to be realistically achievable. The estimated spacecraft mass is 50 kg. A consider-covariance analysis was performed to determine how well the Earth-Mercury distance as a function of time could be determined with such a Relativity Orbiter. The minimum data set is assumed to be 40 independent 8-hour arcs of tracking data at selected times during a two year period. The gravity field of Mercury up through degree and order 10 is solved for, along with the initial conditions for each arc and the Earth-Mercury distance at the center of each arc. The considered parameters include the gravity field parameters of degree 11 and 12 plus the tracking station coordinates, the tropospheric delay, and two parameters in a crude radiation pressure model. The conclusion is that the Earth-Mercury distance can be determined to 6 cm accuracy or better. From a modified worst-case analysis, this would lead to roughly 2 orders of magnitude improvement in the knowledge of the precession of perihelion, the relativistic time delay, and the possible change in the gravitational constant with time.

  12. Evidence of a short-range incommensurate d-wave charge order from a fermionic two-loop renormalization group calculation of a 2D model with hot spots

    Energy Technology Data Exchange (ETDEWEB)

    Carvalho, Vanuildo S de [Instituto de Física, Universidade Federal de Goiás, 74.001-970, Goiânia-GO (Brazil); Freire, Hermann, E-mail: hfreire@mit.edu [Instituto de Física, Universidade Federal de Goiás, 74.001-970, Goiânia-GO (Brazil); Department of Physics, Massachusetts Institute of Technology, Cambridge, MA 2139 (United States)

    2014-09-15

    The two-loop renormalization group (RG) calculation is considerably extended here for the two-dimensional (2D) fermionic effective field theory model, which includes only the so-called “hot spots” that are connected by the spin-density-wave (SDW) ordering wavevector on a Fermi surface generated by the 2D t−t{sup ′} Hubbard model at low hole doping. We compute the Callan–Symanzik RG equation up to two loops describing the flow of the single-particle Green’s function, the corresponding spectral function, the Fermi velocity, and some of the most important order-parameter susceptibilities in the model at lower energies. As a result, we establish that–in addition to clearly dominant SDW correlations–an approximate (pseudospin) symmetry relating a short-range incommensurated-wave charge order to the d-wave superconducting order indeed emerges at lower energy scales, which is in agreement with recent works available in the literature addressing the 2D spin-fermion model. We derive implications of this possible electronic phase in the ongoing attempt to describe the phenomenology of the pseudogap regime in underdoped cuprates.

  13. Orbital angular momentum microlaser

    Science.gov (United States)

    Miao, Pei; Zhang, Zhifeng; Sun, Jingbo; Walasik, Wiktor; Longhi, Stefano; Litchinitser, Natalia M.; Feng, Liang

    2016-07-01

    Structured light provides an additional degree of freedom for modern optics and practical applications. The effective generation of orbital angular momentum (OAM) lasing, especially at a micro- and nanoscale, could address the growing demand for information capacity. By exploiting the emerging non-Hermitian photonics design at an exceptional point, we demonstrate a microring laser producing a single-mode OAM vortex lasing with the ability to precisely define the topological charge of the OAM mode. The polarization associated with OAM lasing can be further manipulated on demand, creating a radially polarized vortex emission. Our OAM microlaser could find applications in the next generation of integrated optoelectronic devices for optical communications in both quantum and classical regimes.

  14. Independent Freezing of Charge and Spin Dynamics in La{sub 1.5}Sr{sub 0.5}CoO{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Zaliznyak, I. A.; Hill, J. P.; Tranquada, J. M.; Erwin, R.; Moritomo, Y.

    2000-11-13

    We present elastic and quasielastic neutron scattering measurements characterizing peculiar short-range charge-orbital and spin order in the layered perovskite material La{sub 1.5}Sr {sub 0.5}CoO {sub 4} . We find that below T{sub c}{approx}750 K holes introduced by Sr doping lose mobility and enter a statically ordered charge glass phase with loosely correlated checkerboard arrangement of empty and occupied d{sub 3z{sup 2}-r{sup 2}} orbitals (Co{sup 3+} and Co{sup 2+} ). The dynamics of the resultant mixed spin system is governed by the anisotropic nature of the crystal-field Hamiltonian and the peculiar exchange pattern produced by the orbital order. It undergoes a spin freezing transition at a much lower temperature, T{sub s}{approx}<30 K .

  15. Coadjoint Orbits and Wilson Loops in Five Dimensional Topological Gauge Theories

    CERN Document Server

    Noma, Yui

    2009-01-01

    We give path integral expressions of Wilson loops. This work is an extension of the relation between characters of Lie groups and quantum mechanics whose phase spaces are coadjoint orbits. The path-ordering operators in Wilson loops are considered as the time-ordering operators of the quantum mechanics. Then, by using this expression the formal discussion are simplified. As an application of this expression, we considered one-point functions of BPS Wilson loops in a five dimensional topological gauge theory defined on M_4\\times S^1. We found that the Wilson loop gives interaction terms between charged particles and certain gauge fields on the instanton moduli space, and makes the non-charged particle charged under the gauge fields.

  16. Modeling charge transport in organic photovoltaic materials.

    Science.gov (United States)

    Nelson, Jenny; Kwiatkowski, Joe J; Kirkpatrick, James; Frost, Jarvist M

    2009-11-17

    The performance of an organic photovoltaic cell depends critically on the mobility of charge carriers within the constituent molecular semiconductor materials. However, a complex combination of phenomena that span a range of length and time scales control charge transport in disordered organic semiconductors. As a result, it is difficult to rationalize charge transport properties in terms of material parameters. Until now, efforts to improve charge mobilities in molecular semiconductors have proceeded largely by trial and error rather than through systematic design. However, recent developments have enabled the first predictive simulation studies of charge transport in disordered organic semiconductors. This Account describes a set of computational methods, specifically molecular modeling methods, to simulate molecular packing, quantum chemical calculations of charge transfer rates, and Monte Carlo simulations of charge transport. Using case studies, we show how this combination of methods can reproduce experimental mobilities with few or no fitting parameters. Although currently applied to material systems of high symmetry or well-defined structure, further developments of this approach could address more complex systems such anisotropic or multicomponent solids and conjugated polymers. Even with an approximate treatment of packing disorder, these computational methods simulate experimental mobilities within an order of magnitude at high electric fields. We can both reproduce the relative values of electron and hole mobility in a conjugated small molecule and rationalize those values based on the symmetry of frontier orbitals. Using fully atomistic molecular dynamics simulations of molecular packing, we can quantitatively replicate vertical charge transport along stacks of discotic liquid crystals which vary only in the structure of their side chains. We can reproduce the trends in mobility with molecular weight for self-organizing polymers using a cheap, coarse

  17. 琼东南盆地东部地区油气形成期次和时期%Hydrocarbon Charging Orders and Times in the Eastern Area of Qiongdongnan Basin

    Institute of Scientific and Technical Information of China (English)

    刘正华; 陈红汉

    2011-01-01

    通过对琼东南盆地东部研究区6口井的37块流体包裹体样品进行荧光观察和显微测温,认为该区共发生过4期与油气成藏有关的流体活动,结合埋藏史分析可知,油气成藏分别发生在距今20~18 Ma的早中新世、10~6.5 Ma的晚中新世、5.5~2 Ma的上新世和2~0 Ma的第四纪,其中第三期和第四期为主成藏期.第一期为成熟热成因气充注;第二期为低成熟度油伴随低成熟天然气充注;第三期为中等偏高成熟度的天然气充注,伴随少量凝析油充注;第四期为成熟-高成熟的天然气充注,伴随少量成熟的轻质油.此外,局部构造有幔源CO2气自中中新世(14 Ma左右)开始充注持续至今,对晚期烃类气体的运移和聚集有阻碍.%In this paper, 37 fluid inclusion samples from 6 wells in the eastern area of Qiongdongnan Basin have been employed to systematically obtain information including the observation of fluorescence colors and the measurement of homogenization temperatures, and the results indicate that there are four phases of thermal fluid flow relative to hydrocarbon chargings in the area. Integrated the average homogenization temperatures with burial historical curves, this paper concluded that the charging orders respectively correspond to 20 - 18 Ma( Early Miocene), 10-6.5 Ma (Late Miocene), 5.5 -2 Ma (Pliocene) and 2-0 Ma (Quaternary). In those periods, Pliocene and Quaternary are the primary stages of hydrocarbon charging. The first period fluid is mature thermogenic gas, the second one is low mature oil and gas, the third one is moderate and high mature gas and lease condensate, and the fourth one is mature-high mature gas accompanying a little mature light oil. Furthermore, mantle-source carbon dioxide has charged in local area since Middle Miocene ( 14 Ma), which hindered hydrocarbon migration and accumulation in late-stage.

  18. Updates in Orbital Tumors

    Institute of Scientific and Technical Information of China (English)

    Nila; F.Moeloek

    1993-01-01

    Orbital anatomy, the clinical features of orbital tumors, the recent development of the diagnosis and management of orbital tumors were described. The incidence of orbital tumors in Dr. Cipto Mangunkusumo Hospital in the past years were introduced. The principle of management of orbital tumors and their prognosis were discussed.

  19. Electrically charged targets

    Science.gov (United States)

    Goodman, Ronald K.; Hunt, Angus L.

    1984-01-01

    Electrically chargeable laser targets and method for forming such charged targets in order to improve their guidance along a predetermined desired trajectory. This is accomplished by the incorporation of a small amount of an additive to the target material which will increase the electrical conductivity thereof, and thereby enhance the charge placed upon the target material for guidance thereof by electrostatic or magnetic steering mechanisms, without adversely affecting the target when illuminated by laser energy.

  20. Local pair natural orbitals for excited states

    Science.gov (United States)

    Helmich, Benjamin; Hättig, Christof

    2011-12-01

    We explore how in response calculations for excitation energies with wavefunction based (e.g., coupled cluster) methods the number of double excitation amplitudes can be reduced by means of truncated pair natural orbital (PNO) expansions and localized occupied orbitals. Using the CIS(D) approximation as a test model, we find that the number of double excitation amplitudes can be reduced dramatically with minor impact on the accuracy if the excited state wavefunction is expanded in state-specific PNOs generated from an approximate first-order guess wavefunction. As for ground states, the PNO truncation error can also for excitation energies be controlled by a single threshold related to generalized natural occupation numbers. The best performance is found with occupied orbitals which are localized by the Pipek-Mezey localization. For a large test set of excited states we find with this localization that already a PNO threshold of 10-8-10-7, corresponding to an average of only 40-80 PNOs per pair, is sufficient to keep the PNO truncation error for vertical excitation energies below 0.01 eV. This is a significantly more rapid convergence with the number doubles amplitudes than in domain-based local response approaches. We demonstrate that the number of significant excited state PNOs scales asymptotically linearly with the system size in the worst case of completely delocalized excitations and sub-linearly whenever the chromophore does not increase with the system size. Moreover, we observe that the flexibility of state-specific PNOs to adapt to the character of an excitation allows for an almost unbiased treatment of local, delocalized and charge transfer excited states.

  1. Local pair natural orbitals for excited states.

    Science.gov (United States)

    Helmich, Benjamin; Hättig, Christof

    2011-12-07

    We explore how in response calculations for excitation energies with wavefunction based (e.g., coupled cluster) methods the number of double excitation amplitudes can be reduced by means of truncated pair natural orbital (PNO) expansions and localized occupied orbitals. Using the CIS(D) approximation as a test model, we find that the number of double excitation amplitudes can be reduced dramatically with minor impact on the accuracy if the excited state wavefunction is expanded in state-specific PNOs generated from an approximate first-order guess wavefunction. As for ground states, the PNO truncation error can also for excitation energies be controlled by a single threshold related to generalized natural occupation numbers. The best performance is found with occupied orbitals which are localized by the Pipek-Mezey localization. For a large test set of excited states we find with this localization that already a PNO threshold of 10(-8)-10(-7), corresponding to an average of only 40-80 PNOs per pair, is sufficient to keep the PNO truncation error for vertical excitation energies below 0.01 eV. This is a significantly more rapid convergence with the number doubles amplitudes than in domain-based local response approaches. We demonstrate that the number of significant excited state PNOs scales asymptotically linearly with the system size in the worst case of completely delocalized excitations and sub-linearly whenever the chromophore does not increase with the system size. Moreover, we observe that the flexibility of state-specific PNOs to adapt to the character of an excitation allows for an almost unbiased treatment of local, delocalized and charge transfer excited states.

  2. FeAs2 formation and electronic nematic ordering: Analysis in terms of structural transformations

    Science.gov (United States)

    Pishtshev, A.; Rubin, P.

    2016-02-01

    By combining DFT-based computational analysis and symmetry constraints in terms of group-subgroup relations, we analyzed the formation of the native crystalline structure of loellingite FeAs2. We showed that the ground state of the material exhibits the ordered patterns of the electronic localization which are mainly associated with iron 3 dx2-y2 orbitals and can be characterized in terms of nematiclike ordering. The ordering is the result of the close interplay of the lattice and the electron degrees of freedom. In a structural aspect, the interplay pursues an energy quest to select the orthorhombic crystal lattice attributed to the P n n m space group. In a charge aspect, the ordering is connected with the valence charge density redistribution that not only provides a high electronic polarizability but also gives rise to an extra-large magnitude of the negative component of the dynamical p -d charge transfer.

  3. Imaging of Orbital Infections

    Directory of Open Access Journals (Sweden)

    Seyed Hassan Mostafavi

    2010-05-01

    Full Text Available Preseptal and orbital cellulitis occur more commonly in children than adults. The history and physical examination are crucial in distinguishing between preseptal and orbital cellulitis. The orbital septum delineates the anterior eyelid soft tissues from the orbital soft tissue. Infections anterior to the orbital septum are classified as preseptal cellulitis and those posterior to the orbital septum are termed orbital cellulitis. "nRecognition of orbital involvement is important not only because of the threatened vision loss associated with orbital cellulitis but also because of the potential for central nervous system complications including cavernous sinus thrombosis, meningitis, and death. "nOrbital imaging should be obtained in all patients suspected of having orbital cellulitis. CT is preferred to MR imaging, as the orbital tissues have high con-trast and the bone can be well visualized. Orbital CT scanning allows localization of the disease process to the preseptal area, the extraconal or intraconal fat, or the subperiosteal space. Axial CT views allow evaluation of the medial orbit and ethmoid sinuses, whereas coronal scans image the orbital roof and floor and the frontal and maxillary sinuses. If direct coronal imaging is not possible, reconstruction of thin axial cuts may help the assessment of the orbital roof and floor. Potential sources of orbital cellulitis such as sinusitis, dental infection, and facial cellulitis are often detectable on CT imaging. "nIn this presentation, the imaging considerations of the orbital infections; including imaging differentiation criteria of all types of orbital infections are reviewed.

  4. Magnetic and charge ordering properties of Bi{sub 0.6-x}Eu{sub x}Ca{sub 0.4}MnO{sub 3} (0.0{<=}x{<=}0.6)

    Energy Technology Data Exchange (ETDEWEB)

    Yadav, Kamlesh [Department of Physics, Indian Institute of Technology, Roorkee 247667 (India); Singh, M.P., E-mail: mangala.singh@gmail.com [Department of Physics, Brock University, 500 Glenridge Ave, St Catharines L2S 3A1 (Canada); Razavi, F.S. [Department of Physics, Brock University, 500 Glenridge Ave, St Catharines L2S 3A1 (Canada); Varma, G.D., E-mail: gdvarfph@iitr.ernet.in [Department of Physics, Indian Institute of Technology, Roorkee 247667 (India)

    2012-11-15

    We have studied structure, magnetic and transport properties of polycrystalline Bi{sub 0.6-x}Eu{sub x}Ca{sub 0.4}MnO{sub 3} (x=0.0, 0.1, 0.2, 0.3, 0.4, 0.5 and 0.6) perovskite manganites. Magnetic measurements show that the charge-ordering temperature (T{sub CO}) decreases with increasing x up to x=0.4 and then slightly increases with further increasing x up to x=0.6. Further, the antiferromagnetic (AFM) ordering temperature (T{sub N}) decreases with increasing x. At Tcharge-ordering properties. Black-Right-Pointing-Pointer T{sub CO} decreases with increasing x up to x=0.4 and then slightly increases with further increasing x up to x=0.6. Black-Right-Pointing-Pointer The antiferromagnetic ordering temperature (T{sub N}) decreases with increasing x. Black-Right-Pointing-Pointer The A-site cations size mismatch and 6s{sup 2} character of Bi{sup 3+} lone pair electron explain variation in physical properties.

  5. The one-electron description of excited states: Natural excitation orbitals of density matrix theory and Kohn-Sham orbitals of density functional theory as ideal orbitals

    Science.gov (United States)

    van Meer, R.; Gritsenko, O. V.; Baerends, E. J.

    2015-10-01

    Linear response density matrix functional theory has been shown to solve the main problems of time-dependent density functional theory (deficient in case of double, charge transfer and bond breaking excitations). However, the natural orbitals preclude the description of excitations as (approximately) simple orbital-to-orbital transitions: many weakly occupied 'virtual' natural orbitals are required to describe the excitations. Kohn-Sham orbitals on the other hand afford for many excitations such a simple orbital description. In this communication we show that a transformation of the set of weakly occupied NOs can be defined such that the resulting natural excitation orbitals (NEOs) restore the single orbital transition structure for excitations generated by the linear response DMFT formalism.

  6. Preseptal Cellulitis, Orbital Cellulitis, Orbital Abscess

    OpenAIRE

    Rana Altan Yaycıoğlu

    2012-01-01

    Patients with orbital infections present to our clinic usually with unilateral pain, hyperemia, and edema of the eyelids. The differentiation between preseptal and orbital cellulitis is utmost important in that the second requires hospitalization. Since in orbital cellulitis, the tissues posterior to the orbital septum are involved, signs such as conjunctival chemosis, limited eye movement, decreased vision, as well as afferent pupil defect secondary to optic nerve involvement may al...

  7. Bilateral orbital cavernous haemangiomas.

    OpenAIRE

    Fries, P D; Char, D. H.

    1988-01-01

    Simultaneous bilateral orbital lesions are rare. The differential diagnosis includes orbital pseudotumour, metastasis, leukaemia, lymphoma, Wegener's granulomatosis, and neurofibromatosis. We report what we believe to be the first case of bilateral orbital cavernous haemangiomas.

  8. Orbital entanglement in quantum chemistry

    CERN Document Server

    Boguslawski, Katharina

    2014-01-01

    The basic concepts of orbital entanglement and its application to chemistry are briefly reviewed. The calculation of orbital entanglement measures from correlated wavefunctions is discussed in terms of reduced $n$-particle density matrices. Possible simplifications in their evaluation are highlighted in case of seniority-zero wavefunctions. Specifically, orbital entanglement allows us to dissect electron correlation effects in its strong and weak contributions, to determine bond orders, to assess the quality and stability of active space calculations, to monitor chemical reactions, and to identify points along the reaction coordinate where electronic wavefunctions change drastically. Thus, orbital entanglement represents a useful and intuitive tool to interpret complex electronic wavefunctions and to facilitate a qualitative understanding of electronic structure and how it changes in chemical processes.

  9. A minimal basis bond-orbital investigation of the linear water dimer

    Science.gov (United States)

    Magnasco, Valerio; Musso, Gian Franco; Costa, Camilla; Figari, Giuseppe

    The perturbative configuration interaction approach based on non-orthogonal bond-orbitals previously used for dealing with rotational barriers is applied to the study of the hydrogen bonding in the linear water dimer. First and second-order interaction energies are obtained in terms of static and transition charge distributions fully accounting for intermolecular overlap. Neglecting electron correlation, the second-order calculations include all single excitations from bonding to antibonding orbitals accounting for induction including exchange and giving results close to the corresponding supermolecular SCF-MOs in the same basis. Ab initio calculations using different gaussian minimal bases show that Clementi's GTO basis MEDIUM is the most suitable for describing molecular interactions. Detailed component analysis of the energy up to second order is possible and reveals the main features of the intermolecular hydrogen bonding occurring between the water molecules.

  10. Chiral Magnetic Effect and Anomalous Hall Effect in Antiferromagnetic Insulators with Spin-Orbit Coupling.

    Science.gov (United States)

    Sekine, Akihiko; Nomura, Kentaro

    2016-03-04

    We search for dynamical magnetoelectric phenomena in three-dimensional correlated systems with spin-orbit coupling. We focus on the antiferromagnetic insulator phases where the dynamical axion field is realized by the fluctuation of the antiferromagnetic order parameter. It is shown that the dynamical chiral magnetic effect, an alternating current generation by magnetic fields, emerges due to such time dependences of the order parameter as antiferromagnetic resonance. It is also shown that the anomalous Hall effect arises due to such spatial variations of the order parameter as antiferromagnetic domain walls. Our study indicates that spin excitations in antiferromagnetic insulators with spin-orbit coupling can result in nontrivial charge responses. Moreover, observing the chiral magnetic effect and anomalous Hall effect in our system is equivalent to detecting the dynamical axion field in condensed matter.

  11. Neutron scattering studies on magnetic excitations in complex ordered manganites

    Energy Technology Data Exchange (ETDEWEB)

    Senff, D.

    2007-09-15

    This thesis deals with magnetic excitations in three different Manganese oxides, single-layered LaSrMnO{sub 4}, charge- and orbital-ordered La{sub 1/2}Sr{sub 3/2}MnO{sub 4}, and multiferroic TbMnO{sub 3}, which are studied by means of inelastic neutron scattering. The properties of the first system, LaSrMnO{sub 4}, are governed by the complex interplay of orbital, spin, and lattice degrees of freedom typical for the physics of manganites. The magnetic low-temperature behavior is quite unusual, and the comprehensive analysis of the spin-wave spectrum of LaSrMnO{sub 4} suggests a heterogenous ground state with ferromagnetic orbital polarons embedded in an antiferromagnetic background. The doped system La{sub 1/2}Sr{sub 3/2}MnO{sub 4} exhibits a stable charge- and orbital-ordered state, which today is discussed very controversially, as it is of great relevance for the colossal increase of electric conductivity at the metal-insulator transition in perovskite manganites. Analyzing the spin-wave dispersion of the ordered state, we find an excellent agreement with classical predictions by Goodenough and reject a recent alternative proposal. The different strength of the ferromagnetic and antiferromagnetic exchange in the CE-type ordering leads to the conclusion that the magnetic state has to be considered as a weak AFM coupling of stable FM elements. This thesis is further supported by the thermal evolution of the ordered state, revealing anisotropic correlations and the close competition of FM and AFM correlations above the Neel transition, as well as by the doping dependence of the charge- and orbital-ordered state, which is interpreted on the basis of a different response of the magnetic system with respect to additional electrons or holes. In the orthorhombic perovskite TbMnO{sub 3} the electric polarization is closely coupled to the magnetic degrees of freedom via a complex, non-collinear magnetic ordering. Precisely characterizing the different magnon excitations

  12. [Orbital tumor emergencies in childhood].

    Science.gov (United States)

    Morax, S; Desjardins, L

    2009-05-01

    Emergencies in childhood orbital tumorals are rare. The absolute emergency involves malignant primary orbital tumors, such as rhabdomyosarcoma or secondary malignant tumors (metastatic neuroblastoma, leukemia), involving a vital prognosis requiring prompt diagnosis. Delayed emergencies are usually vascular lesions. Among these lesions, immature orbital hemangioma, with a good prognosis, must be distinguished from orbital adnexal lymphangiomas, which are less frequent but can lead to dramatic cosmetic and functional disorders. In rare cases, they can be responsible for sudden, painful proptosis, due to orbital hemorrhage, with a risk of optic nerve compression, requiring emergency surgical treatment. Neurogenous lesions, either isolated, such as in gliomas, or associated with a systemic disease, such as Recklinghausen neurofibromatosis, threaten the functional prognosis. Diagnosis of pediatric orbital tumors is based on a good clinical examination, precise imaging investigations, and evaluation of the locoregional extension of the tumor. Biopsy is required in emergency situations, when rhabdomyosarcoma is suspected, in order to start the chemotherapy. However, the biopsy can be superfluous, and even useless or dangerous, when clinical and imaging investigations are sufficient to provide a diagnosis of capillary hemangioma, lymphangioma, or metastatic tumor from an abdominal malignancy. Treatment is closely related to the etiopathogenesis of the tumor. The outcomes are vital, functional and cosmetic. They may require orbital surgery (biopsy, tumoral resection, orbital decompression in case of a compressive hemorrhage), systemic corticotherapy (as in immature adnexal hemangioma), radiation, and chemotherapy (rhabdomyosarcoma, secondary malignant tumor). These diseases require a pediatric ophthalmological medical center specializing in orbital surgery, with close collaboration of multiple specialists such as onco-pediatricians and neurosurgeons.

  13. 一类二阶渐近周期微分方程的正同宿轨道%POSITIVE HOMOCLINIC ORBITS FOR A CLASS OF ASYMPTOTICALLY PERIODIC SECOND ORDER DIFFERENTIAL EQUATIONS

    Institute of Scientific and Technical Information of China (English)

    王为民; 吴绍平

    2002-01-01

    This note studies the existence of positive homoclinic orbits of the second orde r equation-u″+α(x)u=β(x)uq+γ(x)up, x∈R,where 1<q<p.Assume that the coefficient functions α(x),β(x) and γ (x) are asymptotically periodic and satisfy0<a≤α(x), 0<γ(x)≤B, -M≤β(x)≤M.A positive omoclinic orbit of the equation is obtained by means of variational methods.

  14. CHARGE syndrome

    Directory of Open Access Journals (Sweden)

    Prasad Chitra

    2006-09-01

    Full Text Available Abstract CHARGE syndrome was initially defined as a non-random association of anomalies (Coloboma, Heart defect, Atresia choanae, Retarded growth and development, Genital hypoplasia, Ear anomalies/deafness. In 1998, an expert group defined the major (the classical 4C's: Choanal atresia, Coloboma, Characteristic ears and Cranial nerve anomalies and minor criteria of CHARGE syndrome. Individuals with all four major characteristics or three major and three minor characteristics are highly likely to have CHARGE syndrome. However, there have been individuals genetically identified with CHARGE syndrome without the classical choanal atresia and coloboma. The reported incidence of CHARGE syndrome ranges from 0.1–1.2/10,000 and depends on professional recognition. Coloboma mainly affects the retina. Major and minor congenital heart defects (the commonest cyanotic heart defect is tetralogy of Fallot occur in 75–80% of patients. Choanal atresia may be membranous or bony; bilateral or unilateral. Mental retardation is variable with intelligence quotients (IQ ranging from normal to profound retardation. Under-development of the external genitalia is a common finding in males but it is less apparent in females. Ear abnormalities include a classical finding of unusually shaped ears and hearing loss (conductive and/or nerve deafness that ranges from mild to severe deafness. Multiple cranial nerve dysfunctions are common. A behavioral phenotype for CHARGE syndrome is emerging. Mutations in the CHD7 gene (member of the chromodomain helicase DNA protein family are detected in over 75% of patients with CHARGE syndrome. Children with CHARGE syndrome require intensive medical management as well as numerous surgical interventions. They also need multidisciplinary follow up. Some of the hidden issues of CHARGE syndrome are often forgotten, one being the feeding adaptation of these children, which needs an early aggressive approach from a feeding team. As the child

  15. Vibrational spectra (experimental and theoretical), molecular structure, natural bond orbital, HOMO-LUMO energy, Mulliken charge and thermodynamic analysis of N'-hydroxy-pyrimidine-2-carboximidamide by DFT approach.

    Science.gov (United States)

    Jasmine, N Jeeva; Muthiah, P Thomas; Arunagiri, C; Subashini, A

    2015-06-05

    The FT-IR, FT-Raman, (1)H, (13)C NMR and UV-Visible spectral measurements of N'-hydroxy-pyrimidine-2-carboximidamide (HPCI) and complete analysis of the observed spectra have been proposed. DFT calculation has been performed and the structural parameters of the compound was determined from the optimized geometry with 6-311+G(d,p) basis set and giving energies, harmonic vibrational frequencies and force constants. The results of the optimized molecular structure are presented and compared with the experimental. The geometric parameters, harmonic vibrational frequencies and chemical shifts were compared with the experimental data of the molecule. The title compound, C5H6N4O, is approximately planar, with an angle of 11.04 (15)°. The crystal structure is also stabilized by intermolecular N-H⋯O, N-H⋯N, O-H⋯N, C-H⋯O hydrogen bond and offset π-π stacking interactions. The influences of hydroxy and carboximidamide groups on the skeletal modes and proton chemical shifts have been investigated. Moreover, we have not only simulated highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) but also determined the transition state and band gap. The kinetic, thermodynamic stability and chemical hardness of the molecule have been determined. Complete NBO analysis was also carried out to find out the intermolecular electronic interactions and their stabilization energy. The thermodynamic properties like entropies and their correlations with temperatures were also obtained from the harmonic frequencies of the optimized structure.

  16. Charged Leptons

    CERN Document Server

    Albrecht, J; Babu, K; Bernstein, R H; Blum, T; Brown, D N; Casey, B C K; Cheng, C -h; Cirigliano, V; Cohen, A; Deshpande, A; Dukes, E C; Echenard, B; Gaponenko, A; Glenzinski, D; Gonzalez-Alonso, M; Grancagnolo, F; Grossman, Y; Harnik, R; Hitlin, D G; Kiburg, B; Knoepfe, K; Kumar, K; Lim, G; Lu, Z -T; McKeen, D; Miller, J P; Ramsey-Musolf, M; Ray, R; Roberts, B L; Rominsky, M; Semertzidis, Y; Stoeckinger, D; Talman, R; Van De Water, R; Winter, P

    2013-01-01

    This is the report of the Intensity Frontier Charged Lepton Working Group of the 2013 Community Summer Study "Snowmass on the Mississippi", summarizing the current status and future experimental opportunities in muon and tau lepton studies and their sensitivity to new physics. These include searches for charged lepton flavor violation, measurements of magnetic and electric dipole moments, and precision measurements of the decay spectrum and parity-violating asymmetries.

  17. Orbit spectral density versus stimulus identity and intensity

    Science.gov (United States)

    Lozowski, Andy G.

    2008-09-01

    A concept of orbit spectral density for a one-dimensional iterated function is presented. To compute orbit spectral density, a method of extracting low-order periodic orbits from the dynamical system defined by the iterated function is first used. All points of the dynamics are then partitioned among the periodic orbits according to a distance measure. Partition sizes estimate the density of trajectories around periodic orbits. Assigning these trajectory densities to the orbit indexes introduces the orbit spectral density. A practical computational example is presented in the context of a model olfactory system.

  18. Orbital dystopia due to orbital roof defect.

    Science.gov (United States)

    Rha, Eun Young; Joo, Hong Sil; Byeon, Jun Hee

    2013-01-01

    We performed a retrospective review of patients who presented with delayed dystopia as a consequence of an orbital roof defect due to fractures and nontraumatic causes to search for a correlation between orbital roof defect size and surgical indications for the treatment thereof. Retrospective analyses were performed in 7 patients, all of whom presented with delayed dystopia due to orbital roof defects, between January 2001 and June 2011. The causes of orbital roof defects were displaced orbital roof fractures (5 cases), tumor (1 case), and congenital sphenoid dysplasia (1 case). All 7 patients had initially been treated conservatively and later presented with significant dystopia. The sizes of the defects were calculated on computed tomographic scans. Among the 7 patients, aspiration of cerebrospinal fluid, which caused ocular symptoms, in 1 patient with minimal displaced orbital roof and reconstruction with calvarial bone, titanium micromesh, or Medpor in 6 other patients were performed. The minimal size of the orbital roof in patients who underwent orbital roof reconstruction was 1.2 cm (defect height) x 1.0 cm (defect length), 0.94 cm(2). For all patients with orbital dystopia, displacement of the globe was corrected without any complications, regardless of whether the patient was evaluated grossly or by radiology. In this retrospective study, continuous monitoring of clinical signs and active surgical management should be considered for cases in which an orbital roof defect is detected, even if no definite symptoms are noted, to prevent delayed sequelae.

  19. Multi-turn injection into a heavy-ion synchrotron in the presence of space charge

    CERN Document Server

    Appel, Sabrina

    2014-01-01

    For heavy-ion synchrotrons an efficient Multi-Turn Injection (MTI) from the injector linac is crucial in order to reach the specified currents using the available machine acceptance. The beam loss during the MTI must not exceed the limits determined by machine protection and by the vacuum requirements. Especially for low energy and intermediate charge state ions, the beam loss at the injection septum can cause a degradation of the vacuum and a corresponding reduction of the beam lifetime. In order to optimize the injection of intense beams a very detailed simulation model was developed. Besides the closed orbit bump, lattice errors, the position of the septum and other aperture limiting components the transverse space charge force is included self-consistently. The space charge force causes a characteristic shift of the optimum tunes and a smoothing of the phase space density.

  20. Mesoscopic Rings with Spin-Orbit Interactions

    Science.gov (United States)

    Berche, Bertrand; Chatelain, Christophe; Medina, Ernesto

    2010-01-01

    A didactic description of charge and spin equilibrium currents on mesoscopic rings in the presence of spin-orbit interaction is presented. Emphasis is made on the non-trivial construction of the correct Hamiltonian in polar coordinates, the calculation of eigenvalues and eigenfunctions and the symmetries of the ground-state properties. Spin…

  1. Superintermolecular orbitals in the C60-pentacene complex

    Science.gov (United States)

    Zhang, G. P.; Gardner, A.; Latta, T.; Drake, K.; Bai, Y. H.

    2016-12-01

    We report a group of unusually big molecular orbitals in the C60-pentacene complex. Our first-principles density-functional calculation shows that these orbitals are very delocalized and cover both C60 and pentacene, which we call superintermolecular orbitals (SIMOs). Their spatial extension can reach 1 nm or larger. Optically, SIMOs are dark. Different from ordinary unoccupied molecular orbitals, SIMOs have a very weak Coulomb and exchange interaction. Their energy levels are very similar to the native superatomic molecular orbitals in C60and can be approximately characterized by orbital angular momentum quantum numbers. They have a distinctive spatial preference. These features fit the key characters of charge-generation states that channel initially bound electrons and holes into free-charge carriers. Thus, our finding is important for C60-pentacene photovoltaics.

  2. The Solar Poynting-Robertson Effect On Particles Orbiting Solar System Bodies: Circular Orbits

    Science.gov (United States)

    Rubincam, David P.

    2013-01-01

    The Poynting-Robertson effect from sunlight impinging directly on a particle which orbits a Solar System body (planet, asteroid, comet) is considered from the Sun's rest frame. There appear to be no significant first-order terms in V(sub b)/c for circular orbits, where V(sub b) is the body's speed in its orbit about the Sun and c is the speed of light, when the particle's orbital semimajor axis is much smaller than the body's orbital semimajor axis about the Sun as is mainly the case in the Solar System.

  3. Bond disproportionation and dynamical charge fluctuations in the perovskite rare-earth nickelates

    Science.gov (United States)

    Green, R. J.; Haverkort, M. W.; Sawatzky, G. A.

    2016-11-01

    We present a theory describing the local electronic properties of the perovskite rare-earth nickelates—materials which have negative charge transfer energies, strong O 2 p - Ni 3 d covalence, and breathing-mode lattice distortions at the origin of highly studied metal-insulator and antiferromagnetic ordering transitions. Utilizing a full-orbital, full-correlation double-cluster approach, we find strong charge fluctuations, in agreement with a bond disproportionation interpretation. The double-cluster formulation permits the inclusion of necessary orbital degeneracies and Coulomb interactions to calculate resonant x-ray spectral responses, with which we find excellent agreement with well-established experimental results. This previously absent, crucial link between theory and experiment provides validation of the recently proposed bond disproportionation theory, and provides an analysis methodology for spectroscopic studies of engineered phases of nickelates and other high-valence transition-metal compounds.

  4. Finite-temperature second-order many-body perturbation and Hartree-Fock theories for one-dimensional solids: an application to Peierls and charge-density-wave transitions in conjugated polymers.

    Science.gov (United States)

    He, Xiao; Ryu, Shinsei; Hirata, So

    2014-01-14

    Finite-temperature extensions of ab initio Gaussian-basis-set spin-restricted Hartree-Fock (HF) and second-order many-body perturbation (MP2) theories are implemented for infinitely extended, periodic, one-dimensional solids and applied to the Peierls and charge-density-wave (CDW) transitions in polyyne and all-trans polyacetylene. The HF theory predicts insulating CDW ground states for both systems in their equidistant structures at low temperatures. In the same structures, they turn metallic at high temperatures. Starting from the "dimerized" low-temperature equilibrium structures, the systems need even higher temperatures to undergo a Peierls transition, which is accompanied by geometric as well as electronic distortions from dimerized to non-dimerized forms. The conventional finite-temperature MP2 theory shows a sign of divergence in any phase at any nonzero temperature and is useless. The renormalized finite-temperature MP2 (MP2R) theory is divergent only near metallic electronic structures, but is well behaved elsewhere. MP2R also predicts CDW and Peierls transitions occurring at two different temperatures. The effect of electron correlation is primarily to lower the Peierls transition temperature.

  5. Observation of the strain-driven charge-ordered state in La sub 0 sub . sub 7 sub C a sub 0 sub . sub 3 MnO sub 3 sub - sub d elta thin film with oxygen deficiency

    CERN Document Server

    Prokhorov, V G; Kaminsky, G G; Svetchnikov, V L; Zandbergen, H W; Lee, Y P; Park, J S; Kim, K W

    2003-01-01

    The magnetic and transport properties of La sub 0 sub . sub 7 Ca sub 0 sub . sub 3 MnO sub 3 sub - sub d elta films with an oxygen deficiency (delta approx 0.1) and a La sub 0 sub . sub 9 Ca sub 0 sub . sub 1 MnO sub 3 film with the stoichiometric oxygen content are investigated in a wide temperature range. It is shown that the charge-ordered insulating (COI) state is observed for a La sub 0 sub . sub 7 Ca sub 0 sub . sub 3 MnO sub 2 sub . sub 9 film with thickness d <= 30 nm, which manifests mainly a cubic crystal structure with an anomalously small lattice parameter for this composition. An increase in the film thickness (d approx 60 nm) leads to a structural transition from the lattice-strained cubic to the relaxed rhombohedral phase, is accompanied by a shift of the Curie point (T sub C) to lower temperature and a frustration of the COI state. The magnetic and transport properties of the La sub 0 sub . sub 7 Ca sub 0 sub . sub 3 MnO sub 2 sub . sub 9 film with d approx 60 nm are similar to those exhibi...

  6. An analysis of near-circular lunar mapping orbits

    Indian Academy of Sciences (India)

    R V Ramanan; V Adimurthy

    2005-12-01

    Numerical investigations have been carried out to analyse the evolution of lunar circular orbits and the influence of the higher order harmonics of the lunar gravity field.The aim is to select the appropriate near-circular orbit characteristics,which extend orbit life through passive orbit maintenance.The spherical harmonic terms that make major contributions to the orbital behaviour are identified through many case studies.It is found that for low circular orbits,the 7th and the 9th zonal harmonics have predominant effect in the case of orbits for which the evolution is stable and the life is longer,and also in the case of orbits for which the evolution is unstable and a crash takes place in a short duration.By analysing the contribution of the harmonic terms to the orbit behaviour,the appropriate near-circular orbit characteristics are identified.

  7. Orbital State Uncertainty Realism

    Science.gov (United States)

    Horwood, J.; Poore, A. B.

    2012-09-01

    Fundamental to the success of the space situational awareness (SSA) mission is the rigorous inclusion of uncertainty in the space surveillance network. The *proper characterization of uncertainty* in the orbital state of a space object is a common requirement to many SSA functions including tracking and data association, resolution of uncorrelated tracks (UCTs), conjunction analysis and probability of collision, sensor resource management, and anomaly detection. While tracking environments, such as air and missile defense, make extensive use of Gaussian and local linearity assumptions within algorithms for uncertainty management, space surveillance is inherently different due to long time gaps between updates, high misdetection rates, nonlinear and non-conservative dynamics, and non-Gaussian phenomena. The latter implies that "covariance realism" is not always sufficient. SSA also requires "uncertainty realism"; the proper characterization of both the state and covariance and all non-zero higher-order cumulants. In other words, a proper characterization of a space object's full state *probability density function (PDF)* is required. In order to provide a more statistically rigorous treatment of uncertainty in the space surveillance tracking environment and to better support the aforementioned SSA functions, a new class of multivariate PDFs are formulated which more accurately characterize the uncertainty of a space object's state or orbit. The new distribution contains a parameter set controlling the higher-order cumulants which gives the level sets a distinctive "banana" or "boomerang" shape and degenerates to a Gaussian in a suitable limit. Using the new class of PDFs within the general Bayesian nonlinear filter, the resulting filter prediction step (i.e., uncertainty propagation) is shown to have the *same computational cost as the traditional unscented Kalman filter* with the former able to maintain a proper characterization of the uncertainty for up to *ten

  8. Performance of the CERN PSB at 160 MeV with $H^{-}$ charge exchange injection

    CERN Document Server

    AUTHOR|(CDS)2084247; Santoni, Claudio

    As part of the LHC Injectors Upgrade Project, the CERN PS Booster (PSB) will be upgraded with a H- charge exchange injection system and its injection energy will be raised from 50 MeV to 160 MeV to obtain the beam brightness required for the LHC High-Luminosity Upgrade. Space charge effects like beam losses and transverse emittance blow-up at injection are expected to be the main limitations towards the achievement of the required high brightness. Studies of beam dynamics in presence of space charge in order to evaluate the performances of the PSB after the Upgrade have been performed. The first part of the work consists of measurements in the present machine, to study the effects of space charge and its interplay with resonances and to have a good set of data for code benchmarking. The code chosen for the beam tracking in presence of space charge is PTC-Orbit (and PyOrbit). Necessary numerical convergence studies are presented together with a benchmark with the PSB measurements. Once assessed the code and it...

  9. Preseptal Cellulitis, Orbital Cellulitis, Orbital Abscess

    Directory of Open Access Journals (Sweden)

    Rana Altan Yaycıoğlu

    2012-12-01

    Full Text Available Patients with orbital infections present to our clinic usually with unilateral pain, hyperemia, and edema of the eyelids. The differentiation between preseptal and orbital cellulitis is utmost important in that the second requires hospitalization. Since in orbital cellulitis, the tissues posterior to the orbital septum are involved, signs such as conjunctival chemosis, limited eye movement, decreased vision, as well as afferent pupil defect secondary to optic nerve involvement may also be observed. Prompt intravenous antibiotic treatment should be started, and surgical drainage may be performed if patient shows failure to improve in 48 hours despite optimal management. Without treatment, the clinical course may progress to subperiosteal or orbital abscess, and even to cavernous sinus thrombosis. (Turk J Ophthalmol 2012; 42: Supplement 52-6

  10. Exploratory orbit analysis

    Energy Technology Data Exchange (ETDEWEB)

    Michelotti, L.

    1989-03-01

    Unlike the other documents in these proceedings, this paper is neither a scientific nor a technical report. It is, rather, a short personal essay which attempts to describe an Exploratory Orbit Analysis (EOA) environment. Analyzing the behavior of a four or six dimensional nonlinear dynamical system is at least as difficult as analyzing events in high-energy collisions; the consequences of doing it badly, or slowly, would be at least as devastating; and yet the level of effort and expenditure invested in the latter, the very attention paid to it by physicists at large, must be two orders of magnitude greater than that given to the former. It is difficult to choose the model which best explains the behavior of a physical device if one does not first understand the behavior of the available models. The time is ripe for the development of a functioning EOA environment, which I will try to describe in this paper to help us achieve this goal.

  11. ASC Champ Orbit Model

    DEFF Research Database (Denmark)

    Riis, Troels; Jørgensen, John Leif

    1999-01-01

    This documents describes a test of the implementation of the ASC orbit model for the Champ satellite.......This documents describes a test of the implementation of the ASC orbit model for the Champ satellite....

  12. Lunar Orbiter Photo Gallery

    Data.gov (United States)

    National Aeronautics and Space Administration — The Lunar Orbiter Photo Gallery is an extensive collection of over 2,600 high- and moderate-resolution photographs produced by all five of the Lunar Orbiter...

  13. BRST charge for nonlinear algebras

    CERN Document Server

    Buchbinder, I L

    2007-01-01

    We study the construction of the classical nilpotent canonical BRST charge for the nonlinear gauge algebras where a commutator (in terms of Poisson brackets) of the constraints is a finite order polynomial of the constraints.

  14. Traumatic transconjunctival orbital emphysema.

    OpenAIRE

    Stroh, E M; Finger, P T

    1990-01-01

    Orbital emphysema can be produced by trans-conjunctival migration of air from a high pressure airgun. In an industrial accident an 8 mm conjunctival laceration was produced in the superior fornix which acted as a portal of entry for air into the subconjunctival, subcutaneous, and retrobulbar spaces. Computed tomography revealed no evidence of orbital fracture and showed that traumatic orbital emphysema occurred without a broken orbital bone.

  15. Precision Orbit Determination for the Lunar Reconnaissance Orbiter: orbit quality and gravity field estimation

    Science.gov (United States)

    Mazarico, E.; Rowlands, D. D.; Neumann, G. A.; Lemoine, F. G.; Torrence, M. H.; Smith, D. E.; Zuber, M. T.; Mao, D.

    2010-12-01

    We present results of the Precision Orbit Determination work undertaken by the Lunar Orbiter Laser Altimeter (LOLA) Science Team for the Lunar Reconnaissance Orbiter (LRO) mission, in order to meet the position knowledge accuracy requirements (50-m total position) and to precisely geolocate the LRO datasets. In addition to the radiometric tracking data, one-way laser ranges (LR) between Earth stations and the spacecraft are made possible by a small telescope mounted on the spacecraft high-gain antenna. The photons received from Earth are transmitted to one LOLA detector by a fiber optics bundle. The LOLA timing system enables 5-s LR normal points with precision better than 10cm. Other types of geodetic constraints are derived from the altimetric data itself. The orbit geometry can be constrained at the times of laser groundtrack intersections (crossovers). Due to the Moon's slow rotation, orbit solutions and normal equations including altimeter crossovers are processed and created in one month batches. Recent high-resolution topographic maps near the lunar poles are used to produce a new kind of geodetic constraints. Purely geometric, those do not necessitate actual groundtrack intersections. We assess the contributions of those data types, and the quality of our orbits. Solutions which use altimetric crossover meet the horizontal 50-m requirement, and perform usually better (10-20m). We also obtain gravity field solutions based on LRO and historical data. The various LRO data are accumulated into normal equations, separately for each one month batch and for each measurement type, which enables the final weights to be adjusted during the least-squares inversion step. Expansion coefficients to degree and order 150 are estimated, and a Kaula rule is still needed to stabilize the farside field. The gravity field solutions are compared to previous solutions (GLGM-3, LP150Q, SGM100h) and the geopotential predicted from the latest LOLA spherical harmonic expansion.

  16. Introducing Earth's Orbital Eccentricity

    Science.gov (United States)

    Oostra, Benjamin

    2015-01-01

    Most students know that planetary orbits, including Earth's, are elliptical; that is Kepler's first law, and it is found in many science textbooks. But quite a few are mistaken about the details, thinking that the orbit is very eccentric, or that this effect is somehow responsible for the seasons. In fact, the Earth's orbital eccentricity is…

  17. Magnetic field effects on the charge-density-wave and superconducting states in pressurized {alpha}-(BEDT-TTF){sub 2}KHg(SCN){sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Kartsovnik, M.V., E-mail: mark.kartsovnik@wmi.badw.de [Walther-Meissner-Institut, Bayerische Akademie der Wissenschaften, 85748 Garching (Germany); Biberacher, W.; Andres, D.; Jakob, S.; Kunz, M.; Neumaier, K. [Walther-Meissner-Institut, Bayerische Akademie der Wissenschaften, 85748 Garching (Germany); Mueller, H. [European Synchrotron Radiation Facility, 38043 Grenoble (France); Kushch, N.D. [Institute of Problems of Chemical Physics, 142432 Chernogolovka (Russian Federation)

    2012-06-01

    Coupling of a magnetic field to the orbital and spin degrees of freedom of charge carriers is well known to cause suppression of superconductivity. While the orbital pair-breaking generally dominates in conventional superconductors, the Pauli paramagnetic effect may become important in some heavy fermion compounds or strongly anisotropic materials such as high-T{sub c} or organic superconductors. The same two mechanisms are predicted to be operative also in the case of charge-density-wave (CDW) ordering. However, now they lead to opposite effects: the paramagnetic coupling weakens the CDW interaction whereas the orbital coupling enhances it in a system with an imperfectly nested Fermi surface. Here we report on the experimental evidence of both kinds of magnetic field effects on the CDW and superconducting instabilities in the layered organic metal {alpha}-(BEDT-TTF){sub 2}KHg(SCN){sub 4} under quasihydrostatic pressure.

  18. Magnetic field effects on the charge-density-wave and superconducting states in pressurized α-(BEDT-TTF)2KHg(SCN)4

    Science.gov (United States)

    Kartsovnik, M. V.; Biberacher, W.; Andres, D.; Jakob, S.; Kunz, M.; Neumaier, K.; Müller, H.; Kushch, N. D.

    2012-06-01

    Coupling of a magnetic field to the orbital and spin degrees of freedom of charge carriers is well known to cause suppression of superconductivity. While the orbital pair-breaking generally dominates in conventional superconductors, the Pauli paramagnetic effect may become important in some heavy fermion compounds or strongly anisotropic materials such as high-Tc or organic superconductors. The same two mechanisms are predicted to be operative also in the case of charge-density-wave (CDW) ordering. However, now they lead to opposite effects: the paramagnetic coupling weakens the CDW interaction whereas the orbital coupling enhances it in a system with an imperfectly nested Fermi surface. Here we report on the experimental evidence of both kinds of magnetic field effects on the CDW and superconducting instabilities in the layered organic metal α-(BEDT-TTF)2KHg(SCN)4 under quasihydrostatic pressure.

  19. Rewritable artificial magnetic charge ice

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Y. -L.; Xiao, Z. -L.; Snezhko, A.; Xu, J.; Ocola, L. E.; Divan, R.; Pearson, J. E.; Crabtree, G. W.; Kwok, W. -K.

    2016-05-19

    Artificial ices enable the study of geometrical frustration by design and through direct observation. However, it has proven difficult to achieve tailored long-range ordering of their diverse configurations, limiting both fundamental and applied research directions. We designed an artificial spin structure that produces a magnetic charge ice with tunable long-range ordering of eight different configurations. We also developed a technique to precisely manipulate the local magnetic charge states and demonstrate write-read-erase multifunctionality at room temperature. This globally reconfigurable and locally writable magnetic charge ice could provide a setting for designing magnetic monopole defects, tailoring magnonics, and controlling the properties of other two-dimensional materials.

  20. The universal cardinal ordering of fixed points

    Energy Technology Data Exchange (ETDEWEB)

    San Martin, Jesus [Departamento de Matematica Aplicada, E.U.I.T.I, Universidad Politecnica de Madrid, Ronda de Valencia 3, 28012 Madrid (Spain); Departamento de Fisica Matematica y Fluidos, U.N.E.D. Senda del Rey 9, 28040 Madrid (Spain); Moscoso, Ma Jose [Departamento de Matematica Aplicada, E.U.I.T.I, Universidad Politecnica de Madrid, Ronda de Valencia 3, 28012 Madrid (Spain); Gonzalez Gomez, A. [Departamento de Matematica Aplicada a los Recursos Naturales, E.T. Superior de Ingenieros de Montes, Universidad Politecnica de Madrid, 28040 Madrid (Spain)], E-mail: antonia.gonzalez@upm.es

    2009-11-30

    We present the theorem which determines, by a permutation, the cardinal ordering of fixed points for any orbit of a period doubling cascade. The inverse permutation generates the orbit and the symbolic sequence of the orbit is obtained as a corollary. Interestingly enough, it is important to point that this theorem needs no previous information about any other orbit; also the cardinal ordering is achieved automatically with no need to compare numerical values associated with every point of the orbit (as would be the case if kneading theory were used)