Liquid-solid transition in the bond particle model for elemental semiconductors

International Nuclear Information System (INIS)

Badirkhan, Z.; Tosi, M.P.; Rovere, M.

1991-07-01

Freezing of Silicon and Germanium involves a reconstruction of covalent tetrahedral bonds from a metallic liquid having density and coordination then the solid. We first contrast the metallic liquid structure of Germanium with that of its semiconducting amorphous state, in order to emphasize the changes in the atomic structure factor that arise from reconstruction of the interatomic bonds. We then use the density wave theory of freezing to discuss the liquid-solid transition within a pseudoclassical model, which describes the liquid structure by means of partial structure factors giving the pair correlations between atoms and bond particles. The phase transition is viewed as a freezing of the bonds driven by tetrahedrally constrained attractions between ionic cores and valence electrons and accompanied by an opening of the structure to allow long-range connectivity of tetrahedral atomic units. Quantitative calculations on the bond particle model illustrate the relationship between the liquid structure and the microscopic Fourier components of the single-particle densities of atoms and bonds. In further support of this picture, we also present calculations for freezing of a liquid having the density and the atomic structure of compacted amorphous Germanium. (author). 25 refs, 2 figs, 2 tabs

Bond charge approximation for valence electron density in elemental semiconductors

International Nuclear Information System (INIS)

Bashenov, V.K.; Gorbachov, V.E.; Marvakov, D.I.

1985-07-01

The spatial valence electron distribution in silicon and diamond is calculated in adiabatic bond charge approximation at zero temperature when bond charges have the Gaussian shape and their tensor character is taken into account. An agreement between theory and experiment has been achieved. For this purpose Xia's ionic pseudopotentials and Schulze-Unger's dielectric function are used. By two additional parameters Asub(B) and Zsub(B)sup(') we describe the spatial extent of the bond charge and local-field corrections, respectively. The parameter Zsub(B)sup(') accounts for the ratio between the Coulomb and exchange correlation interactions of the valence electrons and its silicon and diamond values have different signs. (author)

Generalized valence bond description of the ground states (X(1)Σg(+)) of homonuclear pnictogen diatomic molecules: N2, P2, and As2.

Science.gov (United States)

Xu, Lu T; Dunning, Thom H

2015-06-09

The ground state, X1Σg+, of N2 is a textbook example of a molecule with a triple bond consisting of one σ and two π bonds. This assignment, which is usually rationalized using molecular orbital (MO) theory, implicitly assumes that the spins of the three pairs of electrons involved in the bonds are singlet-coupled (perfect pairing). However, for a six-electron singlet state, there are five distinct ways to couple the electron spins. The generalized valence bond (GVB) wave function lifts this restriction, including all of the five spin functions for the six electrons involved in the bond. For N2, we find that the perfect pairing spin function is indeed dominant at Re but that it becomes progressively less so from N2 to P2 and As2. Although the perfect pairing spin function is still the most important spin function in P2, the importance of a quasi-atomic spin function, which singlet couples the spins of the electrons in the σ orbitals while high spin coupling those of the electrons in the π orbitals on each center, has significantly increased relative to N2 and, in As2, the perfect pairing and quasi-atomic spin couplings are on essentially the same footing. This change in the spin coupling of the electrons in the bonding orbitals down the periodic table may contribute to the rather dramatic decrease in the strengths of the Pn2 bonds from N2 to As2 as well as in the increase in their chemical reactivity and should be taken into account in more detailed analyses of the bond energies in these species. We also compare the spin coupling in N2 with that in C2, where the quasi-atomic spin coupling dominants around Re.

Nuclear spin-spin coupling in a van der Waals-bonded system: xenon dimer.

Science.gov (United States)

Vaara, Juha; Hanni, Matti; Jokisaari, Jukka

2013-03-14

Nuclear spin-spin coupling over van der Waals bond has recently been observed via the frequency shift of solute protons in a solution containing optically hyperpolarized (129)Xe nuclei. We carry out a first-principles computational study of the prototypic van der Waals-bonded xenon dimer, where the spin-spin coupling between two magnetically non-equivalent isotopes, J((129)Xe - (131)Xe), is observable. We use relativistic theory at the four-component Dirac-Hartree-Fock and Dirac-density-functional theory levels using novel completeness-optimized Gaussian basis sets and choosing the functional based on a comparison with correlated ab initio methods at the nonrelativistic level. J-coupling curves are provided at different levels of theory as functions of the internuclear distance in the xenon dimer, demonstrating cross-coupling effects between relativity and electron correlation for this property. Calculations on small Xe clusters are used to estimate the importance of many-atom effects on J((129)Xe - (131)Xe). Possibilities of observing J((129)Xe - (131)Xe) in liquid xenon are critically examined, based on molecular dynamics simulation. A simplistic spherical model is set up for the xenon dimer confined in a cavity, such as in microporous materials. It is shown that the on the average shorter internuclear distance enforced by the confinement increases the magnitude of the coupling as compared to the bulk liquid case, rendering J((129)Xe - (131)Xe) in a cavity a feasible target for experimental investigation.

Block correlated second order perturbation theory with a generalized valence bond reference function

International Nuclear Information System (INIS)

Xu, Enhua; Li, Shuhua

2013-01-01

The block correlated second-order perturbation theory with a generalized valence bond (GVB) reference (GVB-BCPT2) is proposed. In this approach, each geminal in the GVB reference is considered as a “multi-orbital” block (a subset of spin orbitals), and each occupied or virtual spin orbital is also taken as a single block. The zeroth-order Hamiltonian is set to be the summation of the individual Hamiltonians of all blocks (with explicit two-electron operators within each geminal) so that the GVB reference function and all excited configuration functions are its eigenfunctions. The GVB-BCPT2 energy can be directly obtained without iteration, just like the second order Møller–Plesset perturbation method (MP2), both of which are size consistent. We have applied this GVB-BCPT2 method to investigate the equilibrium distances and spectroscopic constants of 7 diatomic molecules, conformational energy differences of 8 small molecules, and bond-breaking potential energy profiles in 3 systems. GVB-BCPT2 is demonstrated to have noticeably better performance than MP2 for systems with significant multi-reference character, and provide reasonably accurate results for some systems with large active spaces, which are beyond the capability of all CASSCF-based methods

Block correlated second order perturbation theory with a generalized valence bond reference function.

Science.gov (United States)

Xu, Enhua; Li, Shuhua

2013-11-07

The block correlated second-order perturbation theory with a generalized valence bond (GVB) reference (GVB-BCPT2) is proposed. In this approach, each geminal in the GVB reference is considered as a "multi-orbital" block (a subset of spin orbitals), and each occupied or virtual spin orbital is also taken as a single block. The zeroth-order Hamiltonian is set to be the summation of the individual Hamiltonians of all blocks (with explicit two-electron operators within each geminal) so that the GVB reference function and all excited configuration functions are its eigenfunctions. The GVB-BCPT2 energy can be directly obtained without iteration, just like the second order Mo̸ller-Plesset perturbation method (MP2), both of which are size consistent. We have applied this GVB-BCPT2 method to investigate the equilibrium distances and spectroscopic constants of 7 diatomic molecules, conformational energy differences of 8 small molecules, and bond-breaking potential energy profiles in 3 systems. GVB-BCPT2 is demonstrated to have noticeably better performance than MP2 for systems with significant multi-reference character, and provide reasonably accurate results for some systems with large active spaces, which are beyond the capability of all CASSCF-based methods.

Non-Fermi Liquid Behavior in the Single-Impurity Mixed Valence Problem

Science.gov (United States)

Zhang, Guang-Ming; Su, Zhao-Bin; Yu, Lu

An effective Hamiltonian of the Anderson single-impurity model with finite-range Coulomb interactions is derived near a particular limit, which is analogous to the Toulouse limit of the ordinary Kondo problem, and the physical properties around the mixed valence quantum critical point are calculated. At this quantum critical point, the local moment is only partially quenched and X-ray edge singularities are exhibited. Around this point, a new type of non-Fermi liquid behavior is predicted with an extra specific heat Cimp ~ T1/4 + AT ln T and spin-susceptibility χimp ~T-3/4 + B ln T.

Entanglement of the valence-bond-solid state on an arbitrary graph

International Nuclear Information System (INIS)

Xu Ying; Korepin, Vladimir E

2008-01-01

The Affleck-Kennedy-Lieb-Tasaki (AKLT) spin interacting model can be defined on an arbitrary graph. We explain the construction of the AKLT Hamiltonian. Given certain conditions, the ground state is unique and known as the valence-bond-solid (VBS) state. It can be used in measurement-based quantum computation as a resource state instead of the cluster state. We study the VBS ground state on an arbitrary connected graph. The graph is cut into two disconnected parts: the block and the environment. We study the entanglement between these two parts and prove that many eigenvalues of the density matrix of the block are zero. We describe a subspace of eigenvectors of the density matrix corresponding to non-zero eigenvalues. The subspace is the degenerate ground states of some Hamiltonian which we call the block Hamiltonian

BOA valence bonding with f-character in highly coordinated actinides

International Nuclear Information System (INIS)

Carter, F.L.

1979-01-01

The addition of f character to bidirectional orbitals enhances their flexibility significantly. The resultant Cf and Gf orbitals are applied to some common high coordinations of the actinides. The valence bond approach implies d and f orbital radial splitting into bonding hybrids and either contracted localized or extended supra-valent d and f orbitals

Quantum spin liquid signatures in Kitaev-like frustrated magnets

Science.gov (United States)

Gohlke, Matthias; Wachtel, Gideon; Yamaji, Youhei; Pollmann, Frank; Kim, Yong Baek

2018-02-01

Motivated by recent experiments on α -RuCl3 , we investigate a possible quantum spin liquid ground state of the honeycomb-lattice spin model with bond-dependent interactions. We consider the K -Γ model, where K and Γ represent the Kitaev and symmetric-anisotropic interactions between spin-1/2 moments on the honeycomb lattice. Using the infinite density matrix renormalization group, we provide compelling evidence for the existence of quantum spin liquid phases in an extended region of the phase diagram. In particular, we use transfer-matrix spectra to show the evolution of two-particle excitations with well-defined two-dimensional dispersion, which is a strong signature of a quantum spin liquid. These results are compared with predictions from Majorana mean-field theory and used to infer the quasiparticle excitation spectra. Further, we compute the dynamical structure factor using finite-size cluster computations and show that the results resemble the scattering continuum seen in neutron-scattering experiments on α -RuCl3 . We discuss these results in light of recent and future experiments.

Electric field fluctuations in liquid tellurium alloys a hint to bond character

NARCIS (Netherlands)

Paulick, C.A.; Brinkmann, R.; Elwenspoek, Michael Curt; von Hartrott, M.; Kiehl, M.; Maxim, P.; Quitmann, D.

1985-01-01

Atomic scale electric field fluctuations in liquid tellurium alloys are detected as they induce nuclear spin relaxation rate RQ in noble gas impurity atoms, via quadrupolar interaction. Results for Xe in liquid Ag, Ga, In, Tl, Ge, Sn---Te alloys are discussed, assuming that bonding in these alloys

Spin-dependent electron-phonon coupling in the valence band of single-layer WS₂

DEFF Research Database (Denmark)

Hinsche, Nicki Frank; Ngankeu, Arlette S.; Guilloy, Kevin

2017-01-01

The absence of inversion symmetry leads to a strong spin-orbit splitting of the upper valence band of semiconducting single-layer transition-metal dichalchogenides such as MoS2 or WS2. This permits a direct comparison of the electron-phonon coupling strength in states that only differ by their spin....... Here, the electron-phonon coupling in the valence band maximum of single-layer WS2 is studied by first-principles calculations and angle-resolved photoemission. The coupling strength is found to be drastically different for the two spin-split branches, with calculated values of λK=0.0021 and 0.......40 for the upper and lower spin-split valence band of the freestanding layer, respectively. This difference is somewhat reduced when including scattering processes involving the Au(111) substrate present in the experiment but it remains significant, in good agreement with the experimental results....

Topological Qubits from Valence Bond Solids

Science.gov (United States)

Wang, Dong-Sheng; Affleck, Ian; Raussendorf, Robert

2018-05-01

Topological qubits based on S U (N )-symmetric valence-bond solid models are constructed. A logical topological qubit is the ground subspace with twofold degeneracy, which is due to the spontaneous breaking of a global parity symmetry. A logical Z rotation by an angle 2 π /N , for any integer N >2 , is provided by a global twist operation, which is of a topological nature and protected by the energy gap. A general concatenation scheme with standard quantum error-correction codes is also proposed, which can lead to better codes. Generic error-correction properties of symmetry-protected topological order are also demonstrated.

An S=1/2 impurity spin in the antiferromagnetic S=1 bond-alternating chain

Energy Technology Data Exchange (ETDEWEB)

Ogawa, Nobuyuki [Gifu National College of Technology, Dept. of Fundamental Science, Gifu (Japan); Hikihara, Toshiya [National Inst. for Materials Science, Computational Material Research Group, Tsukuba, Ibaraki (Japan); Kaburagi, Makoto [Kobe Univ., Faculty of Cross-Cultural Studies, Kobe, Hyogo (Japan); Tonegawa, Takashi [Fukui Univ. of Technology, Dept. of Mechanical Engineering, Fukui (Japan)

2002-06-01

We explore low-lying excited states as well as the ground state of the antiferromagnetic S=1 bond-alternating chain with an S=1/2 impurity spin. For the case where the ground-state phase of the host system is the Haldane phase, we review a numerical analysis of the electron-spin-resonance experimental results on the NENP: Cu{sup 2+} system. For the case where the ground-state phase of the host system is the dimer phase, on the other hand, we calculate, using the exact-diagonalization method, the dependences of the energy differences between the ground and low-lying excited states upon both the impurity-host exchange constant and the single-ion-type anisotropy constant, and also calculate, using the density-matrix renormalization-group method, the external-magnetic-field dependence of the impurity-spin magnetization in the ground state. In these calculations, we keep the NTENP: Cu{sup 2+} system in mind to choose the value of the bond-alternation parameter. We find that a few low-lying excited states which are expected from the valence-bond-solid picture appear as the impurity states in the energy gap between the singlet ground and triplet first-excited states (the dimer gap). Furthermore, for certain values of the above constants, we find that the impurity-spin magnetization shows a clear jump at a magnetic field which is in the dimer-gap region or in the magnetization-plateau region of the host system, and also that the impurity-spin magnetization has a magnetic-field region where it decreases as a function of the magnetic field. (author)

Safe and Liquid Mortgage Bonds

DEFF Research Database (Denmark)

Dick-Nielsen, Jens; Gyntelberg, Jacob; Lund, Jesper

This paper shows that strict match pass-through funding of covered bonds provides safe and liquid mortgage bonds. Despite a 30% drop in house prices during the 2008 global crisis Danish mortgage bonds remained as liquid as most European government bonds. The Danish pass-through system effectively...... eliminates credit risk from the investor's perspective. Similar to other safe bonds, funding liquidity becomes the main driver of mortgage bond liquidity and this creates commonality in liquidity across markets and countries. These findings have implications for how to design a robust mortgage bond system...

Effects of Electric Field on the Valence-Bond Property of an Electron in a Quantum-Dot Molecule

Institute of Scientific and Technical Information of China (English)

王立民; 罗莹; 马本堃

2002-01-01

The electronic structure of the quantum-dot molecules in an electric field is investigated by the finite element method with the effective mass approximation. The numerical calculation results show that the valence bond of the quantum-dot molecule alternates between covalent bonds and ionic bonds as the electric field increases. The valence-bond property can be reflected by the oscillator strength of the intraband transition. The bound state with the highest energy level in the quantum-dot molecule gradually changes into a quasibound state when the electric field increases.

Chemical Bonding in Solids. On the Generalization of the Concept of Bond Order and Valence for Infinite Periodical Structures

Czech Academy of Sciences Publication Activity Database

Ponec, Robert

2005-01-01

Roč. 114, 1-3 (2005), s. 208-212 ISSN 1432-881X R&D Projects: GA AV ČR(CZ) IAA4072403 Institutional research plan: CEZ:AV0Z4072921 Keywords : bonding in solids * bond order * valence Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.179, year: 2005

Ferromagnetic bond of Li{sub 10} cluster: An alternative approach in terms of effective ferromagnetic sites

Energy Technology Data Exchange (ETDEWEB)

Donoso, Roberto; Fuentealba, Patricio, E-mail: pfuentea@hotmail.es, E-mail: cardena@macul.ciencias.uchile.cl; Cárdenas, Carlos, E-mail: pfuentea@hotmail.es, E-mail: cardena@macul.ciencias.uchile.cl [Departamento de Física, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago (Chile); Centro para el Desarrollo de la Nanociencia y la Nanotecnología (CEDENNA), Avda. Ecuador 3493, Santiago 9170124 (Chile); Rössler, Jaime [Departamento de Física, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago (Chile); Llano-Gil, Sandra [Faculty of Engineering, Food Engineering Program, Corporación Universitaria Lasallista, Caldas, Antioquia (Colombia)

2016-09-07

In this work, a model to explain the unusual stability of atomic lithium clusters in their highest spin multiplicity is presented and used to describe the ferromagnetic bonding of high-spin Li{sub 10} and Li{sub 8} clusters. The model associates the (lack of-)fitness of Heisenberg Hamiltonian with the degree of (de-)localization of the valence electrons in the cluster. It is shown that a regular Heisenberg Hamiltonian with four coupling constants cannot fully explain the energy of the different spin states. However, a more simple model in which electrons are located not at the position of the nuclei but at the position of the attractors of the electron localization function succeeds in explaining the energy spectrum and, at the same time, explains the ferromagnetic bond found by Shaik using arguments of valence bond theory. In this way, two different points of view, one more often used in physics, the Heisenberg model, and the other in chemistry, valence bond, come to the same answer to explain those atypical bonds.

Polarisation of valence and non-strange sea quarks in the nucleon from semi-inclusive spin asymmetries

CERN Document Server

AUTHOR|(CDS)2067425; Arvidson, A; Badelek, B; Ballintijn, M K; Bardin, G; Baum, G; Berglund, P; Betev, L; Bird, I G; Birsa, R; Björkholm, P; Bonner, B E; De Botton, N R; Bradamante, Franco; Bressan, A; Bültmann, S; Burtin, E; Cavata, C; Crabb, D; Cranshaw, J; Çuhadar-Dönszelmann, T; Dalla Torre, S; Van Dantzig, R; Deshpande, A A; Dhawan, S K; Dulya, C M; Dyring, A; Eichblatt, S; Faivre, Jean-Claude; Fasching, D; Feinstein, F; Fernández, C; Frois, Bernard; Garzón, J A; Gaussiran, T; Giorgi, M A; von Goeler, E; Gómez, A; Gracia, G; De Groot, N; Grosse-Perdekamp, M; Gülmez, E; Von Harrach, D; Hasegawa, T; Hautle, P; Hayashi, N; Heusch, C A; Horikawa, N; Hughes, V W; Igo, G; Ishimoto, S; Iwata, T; Kabuss, E M; Kageya, T; Karev, A G; Ketel, T; Kessler, H J; Kishi, A; Kiselev, Yu F; Klostermann, L; Krämer, Dietrich; Krivokhizhin, V G; Kröger, W; Kyynäräinen, J; Lamanna, M; Layda, T; Landgraf, U; Le Goff, J M; Lehár, F; de Lesquen, A; Lichtenstadt, J; Litmaath, M; López-Ponte, S; Loewe, M; Magnon, A; Mallot, G K; Marie, F; Martin, A; Martino, J; Matsuda, T; Mayes, B W; McCarthy, J S; Medved, K S; Van Middelkoop, G; Miller, D; Mori, K; Moromisato, J H; Nagaitsev, A P; Nassalski, J P; Naumann, Lutz; Niinikoski, T O; Oberski, J; Ogawa, A; Ozben, C; Penzo, Aldo L; Pérez, C; Perrot-Kunne, F; Peshekhonov, V D; Piegaia, R; Pinsky, L; Platchkov, S K; Pló, M; Pose, D; Postma, H; Pretz, J; Pussieux, T; Pyrlik, J; Reyhancan, I; Rijllart, A; Roberts, J B; Rock, S E; Rodríguez, M; Rondio, Ewa; Rosado, A; Dabo, I; Saborido, J; Sandacz, A; Savin, I A; Schiavon, R P; Schüler, K P; Segel, R E; Seitz, R; Semertzidis, Y K; Sergeev, S; Sever, F; Shanahan, P; Sichtermann, E P; Smirnov, G I; Staude, A; Steinmetz, A; Stiegler, U; Stuhrmann, H B; Szleper, M; Teichert, K M; Tessarotto, F; Velasco, M; Vogt, J; Voss, Rüdiger; Weinstein, R; Whitten, C; Windmolders, R; Willumeit, R; Wislicki, W; Witzmann, A; Zanetti, A M; Zhao, J; Torre, S Dalla

1996-01-01

We present a measurement of semi-inclusive spin asymmetries for positively and negatively charged hadrons from deep inelastic scattering of polarised muons on polarised protons and deuterons in the range 0.003spin asymmetries we determine, for the first time, the x-dependent spin distributions for {\\it up} and {\\it down} valence quarks and for {\\it non-strange} sea quarks. We find that the first moments of the valence quark spin distributions are \\Delta u_v = 1.01 \\pm 0.19 \\pm 0.14 and \\Delta d_v = -0.57 \\pm 0.22 \\pm 0.11. The spin distribution function of {\\it non-strange} sea quarks is consistent with zero over the measured range of x and the first moment is \\Delta \\bar u = \\Delta \\bar d = -0.02 \\pm 0.09 \\pm 0.03.

New conception in the theory of chemical bonding; the role of core and valence atomic orbitals in formation of chemical bonds

International Nuclear Information System (INIS)

Kostikova, G.P.; Kostikov, Yu.P.; Korol'kov, D.V.

1986-01-01

An analysis of x-ray photoelectron spectra leads to a simple and consistent conception in the theory of chemical bonding, which satisfies (unlike the simple MO-LCAO theory) the virial theorem and defines the roles of the core and valence atomic orbitals in the formation of chemical bonds. Its essence is clear from the foregoing: the exothermic effects of the formation of complexes are caused by the lowering of the energies of the core levels of the central atoms with simultaneous small changes in the energies of the core levels of the ligands despite the significant destabilization of the delocalized valence MO's in comparison to the orbital energies of the corresponding free atoms. In order to confirm these ideas, they recorded the x-ray photoelectron spectra of the valence region and the inner levels of single-crystal silicon carbide, silicon, and graphite

Seniority Number in Valence Bond Theory.

Science.gov (United States)

Chen, Zhenhua; Zhou, Chen; Wu, Wei

2015-09-08

In this work, a hierarchy of valence bond (VB) methods based on the concept of seniority number, defined as the number of singly occupied orbitals in a determinant or an orbital configuration, is proposed and applied to the studies of the potential energy curves (PECs) of H8, N2, and C2 molecules. It is found that the seniority-based VB expansion converges more rapidly toward the full configuration interaction (FCI) or complete active space self-consistent field (CASSCF) limit and produces more accurate PECs with smaller nonparallelity errors than its molecular orbital (MO) theory-based analogue. Test results reveal that the nonorthogonal orbital-based VB theory provides a reverse but more efficient way to truncate the complete active Hilbert space by seniority numbers.

Potential energy surfaces for electron dynamics modeled by floating and breathing Gaussian wave packets with valence-bond spin-coupling: An analysis of high-harmonic generation spectrum

Science.gov (United States)

Ando, Koji

2018-03-01

A model of localized electron wave packets (EWPs), floating and breathing Gaussians with non-orthogonal valence-bond spin-coupling, is applied to compute the high-harmonic generation (HHG) spectrum from a LiH molecule induced by an intense laser pulse. The characteristic features of the spectrum, a plateau up to 50 harmonic-order and a cutoff, agreed well with those from the previous time-dependent complete active-space self-consistent-field calculation [T. Sato and K. L. Ishikawa, Phys. Rev. A 91, 023417 (2015)]. In contrast to the conventional molecular orbital picture in which the Li 2s and H 1s atomic orbitals are strongly mixed, the present calculation indicates that an incoherent sum of responses of single electrons reproduces the HHG spectrum, in which the contribution from the H 1s electron dominates the plateau and cutoff, whereas the Li 2s electron contributes to the lower frequency response. The results are comprehensive in terms of the shapes of single-electron potential energy curves constructed from the localized EWP model.

Quantum Spin Ice under a [111] Magnetic Field: From Pyrochlore to Kagome.

Science.gov (United States)

Bojesen, Troels Arnfred; Onoda, Shigeki

2017-12-01

Quantum spin ice, modeled for magnetic rare-earth pyrochlores, has attracted great interest for hosting a U(1) quantum spin liquid, which involves spin-ice monopoles as gapped deconfined spinons, as well as gapless excitations analogous to photons. However, the global phase diagram under a [111] magnetic field remains open. Here we uncover by means of unbiased quantum Monte Carlo simulations that a supersolid of monopoles, showing both a superfluidity and a partial ionization, intervenes the kagome spin ice and a fully ionized monopole insulator, in contrast to classical spin ice where a direct discontinuous phase transition takes place. We also show that on cooling, kagome spin ice evolves towards a valence-bond solid similar to what appears in the associated kagome lattice model [S. V. Isakov et al., Phys. Rev. Lett. 97, 147202 (2006)PRLTAO0031-900710.1103/PhysRevLett.97.147202]. Possible relevance to experiments is discussed.

Spin--orbit configuration-interaction study of valence and Rydberg states of LiBe

International Nuclear Information System (INIS)

Marino, M.M.; Ermler, W.C.; Kern, C.W.; Bondybey, V.E.

1992-01-01

Ab initio spin--orbit full configuration-interaction calculations in the context of relativistic effective core potentials are reported for the weakly bound metal dimer LiBe, a three-valence-electron system. The effects of basis set on the energies of valence and Rydberg states of the cluster are discussed, as are the effects of configuration space selection on the energy of the latter states. Results at the dissociative limit are compared to the experimental atomic spectra. Potential-energy curves and spectroscopic constants are presented for the ground state and fourteen excited states, which includes the Li and Be 2p valence states, the Li 3s, 3p, 3d, and 4s Rydberg states, as well as three low-lying states of the molecular cation

Systematic construction of spin liquids on the square lattice from tensor networks with SU(2) symmetry

Science.gov (United States)

Mambrini, Matthieu; Orús, Román; Poilblanc, Didier

2016-11-01

We elaborate a simple classification scheme of all rank-5 SU(2) spin rotational symmetric tensors according to (i) the onsite physical spin S , (ii) the local Hilbert space V⊗4 of the four virtual (composite) spins attached to each site, and (iii) the irreducible representations of the C4 v point group of the square lattice. We apply our scheme to draw a complete list of all SU(2)-symmetric translationally and rotationally invariant projected entangled pair states (PEPS) with bond dimension D ≤6 . All known SU(2)-symmetric PEPS on the square lattice are recovered and simple generalizations are provided in some cases. More generally, to each of our symmetry class can be associated a (D -1 )-dimensional manifold of spin liquids (potentially) preserving lattice symmetries and defined in terms of D -independent tensors of a given bond dimension D . In addition, generic (low-dimensional) families of PEPS explicitly breaking either (i) particular point-group lattice symmetries (lattice nematics) or (ii) time-reversal symmetry (chiral spin liquids) or (iii) SU(2) spin rotation symmetry down to U(1 ) (spin nematics or Néel antiferromagnets) can also be constructed. We apply this framework to search for new topological chiral spin liquids characterized by well-defined chiral edge modes, as revealed by their entanglement spectrum. In particular, we show how the symmetrization of a double-layer PEPS leads to a chiral topological state with a gapless edge described by a SU (2) 2 Wess-Zumino-Witten model.

Coupled cluster valence bond theory for open-shell systems with application to very long range strong correlation in a polycarbene dimer.

Science.gov (United States)

Small, David W; Head-Gordon, Martin

2017-07-14

The Coupled Cluster Valence Bond (CCVB) method, previously presented for closed-shell (CS) systems, is extended to open-shell (OS) systems. The theoretical development is based on embedding the basic OS CCVB wavefunction in a fictitious singlet super-system. This approach reveals that the OS CCVB amplitude equations are quite similar to those of CS CCVB, and thus that OS CCVB requires the same level of computational effort as CS CCVB, which is an inexpensive method. We present qualitatively correct CCVB potential energy curves for all low-lying spin states of P 2 and Mn 2 + . CCVB is successfully applied to the low-lying spin states of some model linear polycarbenes, systems that appear to be a hindrance to standard density functionals. We examine an octa-carbene dimer in a side-by-side orientation, which, in the monomer dissociation limit, exhibits maximal strong correlation over the length of the polycarbene.

A crystal chemical approach to superconductivity. I. A bond-valence sum analysis of inorganic compounds

International Nuclear Information System (INIS)

Liebau, Friedrich; Klein, Hans-Joachim; Wang, Xiqu

2011-01-01

A crystal-chemical approach to superconductivity is described that is intended to complement the corresponding physical approach. The former approach takes into account the distinction between the stoichiometric valence ( stoich V) and the structural valence ( struct V) which is represented by the bond-valence sums (BVS). Through calculations of BVS values from crystal-structure data determined at ambient temperature and pressure it has been found that in chalcogenides und pnictides of the transition metals Fe, Co, Ni, Mn, Hf, and Zr the atoms of the potential superconducting units yield values of vertical stroke BVS vertical stroke = vertical stroke struct V vertical stroke ≥ 1.11 x vertical stroke stoich V vertical stroke, whereas the atoms of the charge reservoirs have in general values of vertical stroke struct V vertical stroke stoich V vertical stroke. In corresponding compounds which contain the same elements but are not becoming superconducting, nearly all atoms are found to have vertical stroke struct V vertical stroke stoich V vertical stroke. For atoms of oxocuprates that are not becoming superconducting and for atoms of the charge reservoirs of oxocuprates that become superconducting, the relation vertical stroke struct V vertical stroke stoich V vertical stroke seems also to be fulfilled, with the exception of Ba. However, in several oxocuprates the relation vertical stroke struct V vertical stroke = 1.11 x vertical stroke stoich V vertical stroke for the atoms that become superconducting units is violated. These violations seem to indicate that in oxocuprates it is the local bond-valence distribution rather than the bond-valence sums that is essential for superconductivity. The present analysis can possibly be used to predict, by a simple consideration of ambient-T, P structures, whether a compound can become an unconventional superconductor at low T, under high P and/or by doping, or not. (orig.)

Liquidity in Government versus Covered Bond Markets

DEFF Research Database (Denmark)

Dick-Nielsen, Jens; Gyntelberg, Jacob; Sangill, Thomas

We present findings on the secondary market liquidity of government and covered bonds in Denmark before, during and after the 2008 financial crisis. The analysis focuses on wholesale trading in the two markets and is based on a complete transaction level dataset covering November 2007 until end...... 2011. Overall, our findings suggest that Danish benchmark covered bonds by and large are as liquid as Danish government bonds - including in periods of market stress. Before the financial crisis of 2008, government bonds were slightly more liquid than covered bonds. During the crisis, trading continued...... in both markets but the government bond market experienced a brief but pronounced decline in market liquidity while liquidity in the covered bond market was more robust - partly reflective of a number of events as well as policy measures introduced in the autumn of 2008. After the crisis, liquidity...

Entanglement in 3D Kitaev spin liquids

Science.gov (United States)

Matern, S.; Hermanns, M.

2018-06-01

Quantum spin liquids are highly fascinating quantum liquids in which the spin degrees of freedom fractionalize. An interesting class of spin liquids are the exactly solvable, three-dimensional Kitaev spin liquids. Their fractionalized excitations are Majonara fermions, which may exhibit a variety of topological band structures—ranging from topologically protected Weyl semi-metals over nodal semi-metals to systems with Majorana Fermi surfaces. We study the entanglement spectrum of such Kitaev spin liquids and verify that it is closely related to the topologically protected edge spectrum. Moreover, we find that in some cases the entanglement spectrum contains even more information about the topological features than the surface spectrum, and thus provides a simple and reliable tool to probe the topology of a system.

Liquidity risk premia in corporate bond markets

NARCIS (Netherlands)

Driessen, J.J.A.G.; de Jong, F.C.J.M.

2012-01-01

This paper explores the role of liquidity risk in the pricing of corporate bonds. We show that corporate bond returns have significant exposures to fluctuations in treasury bond liquidity and equity market liquidity. Further, this liquidity risk is a priced factor for the expected returns on

Designing Kitaev Spin Liquids in Metal-Organic Frameworks

Science.gov (United States)

Yamada, Masahiko G.; Fujita, Hiroyuki; Oshikawa, Masaki

2017-08-01

Kitaev's honeycomb lattice spin model is a remarkable exactly solvable model, which has a particular type of spin liquid (Kitaev spin liquid) as the ground state. Although its possible realization in iridates and α -RuCl3 has been vigorously discussed recently, these materials have substantial non-Kitaev direct exchange interactions and do not have a spin liquid ground state. We propose metal-organic frameworks (MOFs) with Ru3 + (or Os3 + ), forming the honeycomb lattice as promising candidates for a more ideal realization of Kitaev-type spin models, where the direct exchange interaction is strongly suppressed. The great flexibility of MOFs allows generalization to other three-dimensional lattices for the potential realization of a variety of spin liquids, such as a Weyl spin liquid.

Scaling behavior of spin gap of the bond alternating anisotropic spin-1/2 Heisenberg chain

Energy Technology Data Exchange (ETDEWEB)

Paul, Susobhan, E-mail: suso.phy.paul@gmail.com [Department of Physics, Scottish Church College, 1 & 3 Urquhart Square, Kolkata-700006 (India); Ghosh, Asim Kumar, E-mail: asimkumar96@yahoo.com [Department of Physics, Jadavpur University, 188 Raja S C Mallik Road, Kolkata-700032 (India)

2016-05-06

Scaling behavior of spin gap of a bond alternating spin-1/2 anisotropic Heisenberg chain has been studied both in ferromagnetic (FM) and antiferromagnetic (AFM) cases. Spin gap has been estimated by using exact diagonalization technique. All those quantities have been obtained for a region of anisotropic parameter Δ defined by 0≤Δ≤1. Spin gap is found to develop as soon as the non-uniformity in the alternating bond strength is introduced in the AFM regime which furthermore sustains in the FM regime as well. Scaling behavior of the spin gap has been studied by introducing scaling exponent. The variation of scaling exponents with Δ is fitted with a regular function.

Hydrogen-Bonding Interactions Trigger a Spin-Flip in Iron(III) Porphyrin Complexes**

Science.gov (United States)

Sahoo, Dipankar; Quesne, Matthew G; de Visser, Sam P; Rath, Sankar Prasad

2015-01-01

A key step in cytochrome P450 catalysis includes the spin-state crossing from low spin to high spin upon substrate binding and subsequent reduction of the heme. Clearly, a weak perturbation in P450 enzymes triggers a spin-state crossing. However, the origin of the process whereby enzymes reorganize their active site through external perturbations, such as hydrogen bonding, is still poorly understood. We have thus studied the impact of hydrogen-bonding interactions on the electronic structure of a five-coordinate iron(III) octaethyltetraarylporphyrin chloride. The spin state of the metal was found to switch reversibly between high (S=5/2) and intermediate spin (S=3/2) with hydrogen bonding. Our study highlights the possible effects and importance of hydrogen-bonding interactions in heme proteins. This is the first example of a synthetic iron(III) complex that can reversibly change its spin state between a high and an intermediate state through weak external perturbations. PMID:26109743

Spin and spinless conductivity in polypyrrole. Evidence for mixed-valence conduction

Energy Technology Data Exchange (ETDEWEB)

Zotti, G.; Schiavon, G. (Ist. di Polarografia ed Elettrochimica Preparativa, Padova (Italy))

In situ conductivity of polypyrrole (as tosylate) as a function of oxidative doping level attains a maximum at three-quarters the total oxidation charge and the relevant in situ ESR signal corresponds to an equal concentration of spin-carrying (polaron) and spinless (bipolaron) species. Results are explained on the basis of mixed-valence conduction. Bipolaron conduction, taking the place of polaron-bipolaron conductivity at higher oxidation levels, accounts for persisting conductivity in the high-oxidation state.

Screening possible solid electrolytes by calculating the conduction pathways using Bond Valence method

Science.gov (United States)

Gao, Jian; Chu, Geng; He, Meng; Zhang, Shu; Xiao, RuiJuan; Li, Hong; Chen, LiQuan

2014-08-01

Inorganic solid electrolytes have distinguished advantages in terms of safety and stability, and are promising to substitute for conventional organic liquid electrolytes. However, low ionic conductivity of typical candidates is the key problem. As connective diffusion path is the prerequisite for high performance, we screen for possible solid electrolytes from the 2004 International Centre for Diffraction Data (ICDD) database by calculating conduction pathways using Bond Valence (BV) method. There are 109846 inorganic crystals in the 2004 ICDD database, and 5295 of them contain lithium. Except for those with toxic, radioactive, rare, or variable valence elements, 1380 materials are candidates for solid electrolytes. The rationality of the BV method is approved by comparing the existing solid electrolytes' conduction pathways we had calculated with those from experiments or first principle calculations. The implication for doping and substitution, two important ways to improve the conductivity, is also discussed. Among them Li2CO3 is selected for a detailed comparison, and the pathway is reproduced well with that based on the density functional studies. To reveal the correlation between connectivity of pathways and conductivity, α/ γ-LiAlO2 and Li2CO3 are investigated by the impedance spectrum as an example, and many experimental and theoretical studies are in process to indicate the relationship between property and structure. The BV method can calculate one material within a few minutes, providing an efficient way to lock onto targets from abundant data, and to investigate the structure-property relationship systematically.

Quantum spin liquids in the absence of spin-rotation symmetry: Application to herbertsmithite

Science.gov (United States)

Dodds, Tyler; Bhattacharjee, Subhro; Kim, Yong Baek

2013-12-01

It has been suggested that the nearest-neighbor antiferromagnetic Heisenberg model on the Kagome lattice may be a good starting point for understanding the spin-liquid behavior discovered in herbertsmithite. In this work, we investigate possible quantum spin liquid phases in the presence of spin-rotation symmetry-breaking perturbations such as Dzyaloshinskii-Moriya and Ising interactions, as well as second-neighbor antiferromagnetic Heisenberg interactions. Experiments suggest that such perturbations are likely to be present in herbertsmithite. We use the projective symmetry group analysis within the framework of the slave-fermion construction of quantum spin liquid phases and systematically classify possible spin liquid phases in the presence of perturbations mentioned above. The dynamical spin-structure factor for relevant spin liquid phases is computed and the effect of those perturbations are studied. Our calculations reveal dispersive features in the spin structure factor embedded in a generally diffuse background due to the existence of fractionalized spin-1/2 excitations called spinons. For two of the previously proposed Z2 states, the dispersive features are almost absent, and diffuse scattering dominates over a large energy window throughout the Brillouin zone. This resembles the structure factor observed in recent inelastic neutron-scattering experiments on singlet crystals of herbertsmithite. Furthermore, one of the Z2 states with the spin structure factor with mostly diffuse scattering is gapped, and it may be adiabatically connected to the gapped spin liquid state observed in recent density-matrix renormalization group calculations for the nearest-neighbor antiferromagnetic Heisenberg model. The perturbations mentioned above are found to enhance the diffuse nature of the spin structure factor and reduce the momentum dependencies of the spin gap. We also calculate the electron spin resonance (ESR) absorption spectra that further characterize the role of

Nonperfect synchronization of bond-forming and bond-rupturing processes in the reaction H + H2 → H2 + H

International Nuclear Information System (INIS)

Chandra, A.K.; Rao, V.S.

1996-01-01

The simplest prototypical hydrogen transfer reaction, i.e., H + H 2 → H 2 + H, is studied by the quantum-mechanical ab initio methods. Results reveal that during this reaction free valence which almost equals the square of the spin density develops on the migrating hydrogen atom. Bond orders are calculated using Mayer's formalism. Both the variations of bond orders and bond lengths along the reaction path are examined. This analysis reveals that the bond formation and bond cleavage processes in this reaction are not perfectly synchronous. The bond clevage process is slightly more advanced on the reaction path. 38 refs., 6 figs., 2 tabs

Phase transitions in liquids with directed intermolecular bonding

OpenAIRE

Son, L.; Ryltcev, R.

2005-01-01

Liquids with quasi - chemical bonding between molecules are described in terms of vertex model. It is shown that this bonding results in liquid - liquid phase transition, which occurs between phases with different mean density of intermolecular bonds. The transition may be suggested to be a universal phenomena for those liquids.

Competing Spin Liquids and Hidden Spin-Nematic Order in Spin Ice with Frustrated Transverse Exchange

Directory of Open Access Journals (Sweden)

Mathieu Taillefumier

2017-12-01

Full Text Available Frustration in magnetic interactions can give rise to disordered ground states with subtle and beautiful properties. The spin ices Ho_{2}Ti_{2}O_{7} and Dy_{2}Ti_{2}O_{7} exemplify this phenomenon, displaying a classical spin-liquid state, with fractionalized magnetic-monopole excitations. Recently, there has been great interest in closely related “quantum spin-ice” materials, following the realization that anisotropic exchange interactions could convert spin ice into a massively entangled, quantum spin liquid, where magnetic monopoles become the charges of an emergent quantum electrodynamics. Here we show that even the simplest model of a quantum spin ice, the XXZ model on the pyrochlore lattice, can realize a still-richer scenario. Using a combination of classical Monte Carlo simulation, semiclassical molecular-dynamics simulation, and analytic field theory, we explore the properties of this model for frustrated transverse exchange. We find not one, but three competing forms of spin liquid, as well as a phase with hidden, spin-nematic order. We explore the experimental signatures of each of these different states, making explicit predictions for inelastic neutron scattering. These results show an intriguing similarity to experiments on a range of pyrochlore oxides.

Hydrogen-Bonding Interactions Trigger a Spin-Flip in Iron(III) Porphyrin Complexes**

OpenAIRE

Sahoo, Dipankar; Quesne, Matthew G; de?Visser, Sam P; Rath, Sankar Prasad

2015-01-01

A key step in cytochrome?P450 catalysis includes the spin-state crossing from low spin to high spin upon substrate binding and subsequent reduction of the heme. Clearly, a weak perturbation in P450 enzymes triggers a spin-state crossing. However, the origin of the process whereby enzymes reorganize their active site through external perturbations, such as hydrogen bonding, is still poorly understood. We have thus studied the impact of hydrogen-bonding interactions on the electronic structure ...

Hydrogen-Bonding Interactions Trigger a Spin-Flip in Iron(III) Porphyrin Complexes**

OpenAIRE

Sahoo, Dipankar; Quesne, Matthew G; de Visser, Sam P; Rath, Sankar Prasad

2015-01-01

A key step in cytochrome P450 catalysis includes the spin-state crossing from low spin to high spin upon substrate binding and subsequent reduction of the heme. Clearly, a weak perturbation in P450 enzymes triggers a spin-state crossing. However, the origin of the process whereby enzymes reorganize their active site through external perturbations, such as hydrogen bonding, is still poorly understood. We have thus studied the impact of hydrogen-bonding interactions on the electronic structure ...

Proposal of new bonding technique 'Instantaneous Liquid Phase (ILP) Bonding'

International Nuclear Information System (INIS)

Zhang, Yue-Chang; Nakagawa, Hiroji; Matsuda, Fukuhisa.

1987-01-01

A new bonding technique named ''Instantaneous Liquid Phase (ILP) bonding'' suitable mainly for welding dissimilar materials was proposed by which instantaneous melting of one or two of the faying surfaces is utilized. The processes of ILP bonding are mainly consisted of three stages, namely the first stage forming thin liquid layer by rapid heating, the second stage joining both specimens by thin liquid layer, and the third stage cooling the specimens rapidly to avoid the formation of brittle layer. The welding temperatures of the specimens to be welded in ILP bonding are generally differentiated from each other. ILP bonding was applied for a variety of combinations of dissimilar materials of aluminum, aluminum alloys, titanium, titanium alloy, carbon steel, austenitic stainless steel, copper and tungsten, and for similar materials of stainless steel and nickel-base alloy. There were no microvoids in these welding joints, and the formation of brittle layer at the bonding interface was suppressed. The welded joints of Al + Ti, Cu + carbon steel and Cu + austenitic stainless steel showed the fracture in base metal having lower tensile strength. Further, the welded joints of Al + carbon steel, Al alloy + Ti, Al alloy + carbon steel or + austenitic stainless steel, Ti + carbon steel or + austenitic stainless steel showed better tensile properties in the comparison with diffusion welding. Furthermore, ILP bonding was available for welding same materials susceptible to hot cracking. Because of the existence of liquid layer, the welding pressure required was extremely low, and preparation of faying surface by simple tooling or polishing by no.80 emery paper was enough. The change in specimen length before and after welding was relatively little, only depending on the thickness of liquid layer. The welding time was very short, and thus high welding efficiency was obtained. (author)

Localized description of valence fluctuations

International Nuclear Information System (INIS)

Alascio, B.; Allub, R.; Aligia, A.

1979-07-01

The authors set up a model for intermediate valence equivalent to the ''atomic'' limit of the Anderson Hamiltonian. Detailed analysis of this model shows that most of the essential characteristics of valence fluctuators are already present in this crudely simplified Hamiltonian. The spin-spin and the 4f charge-charge correlation functions are studied and it is shown that it is possible to define a spin fluctuation frequency ωsub(s.f.) and a charge fluctuation frequency ωsub(ch.f.).ωsub(s.f.) and ωsub(ch.f.) can differ considerably for some values of the parameters of the model. The magnetic susceptibility and the specific heat are calculated as functions of temperature and it is shown how the results simulate the behaviour found in valence fluctuators. (author)

Effects of Magnetic Field on the Valence Bond Property of the Double-Quantum-Dot Molecule

Institute of Scientific and Technical Information of China (English)

王立民; 罗莹; 马本堃

2002-01-01

The effects of the magnetic field on the valence bond property of the double-quantum-dot molecule are numerically studied by the finite element method and perturbation approach because of the absence of cylindrical symmetry in the horizontally coupled dots. The calculation results show that the energy value of the ground state changes differently from that of the first excited state with increasing magnetic field strength, and they cross under a certain magnetic field. The increasing magnetic field makes the covalent bond state change into an ionic bond state, which agrees qualitatively with experimental results and makes ionic bond states remain. The oscillator strength of transition between covalent bond states decreases distinctly with the increasing magnetic field strength, when the molecule is irradiated by polarized light. Such a phenomenon is possibly useful for actual applications.

Tunable Quantum Spin Liquidity in Mo3O13 Cluster Mott Insulators

Science.gov (United States)

Akbari-Sharbaf, Arash; Ziat, Djamel; Verrier, Aime; Quilliam, Jeffrey A.; Sinclair, Ryan; Zhou, Haidong D.; Sun, Xuefeng F.

A study of a tunable quantum spin liquid (QSL) phase in the compound Li2In1- x ScxMo3O8 (x = 0.2, 0.4, 0.6, 0.8, 1) will be presented. Crystal structure of these compounds can be viewed as Mo ions arranged on an asymmetric Kagome lattice (KL), with two different Mo-Mo bond lengths, separated by nonmagnetic layers composed of Li, In, and Sc ions. Using X-ray diffraction spectroscopy, muon spin relaxation spectroscopy, bulk magnetic susceptibility and specific heat measurements we show that by changing the composition of the nonmagnetic layers we can drive the system from an ordered antiferromagnetic state to a quantum spin liquid state. The mechanism responsible for the tunability of the magnetic phase in this class of materials may be associated with the degree of asymmetry of the KL controlled by the composition of the nonmagnetic layers. For high degree of asymmetry the constraint on the electronic distribution leads to a configuration of Mo3O8 clusters with net spin-1/2 per cluster arrange on a triangular lattice and long range antiferromagnetic order. For low degree of asymmetry the electronic distribution leads to a magnetic phase with QSL character. We acknowledge support from NSERC and CFREF.

Ground state properties of the bond alternating spin-1/2 anisotropic Heisenberg chain

Directory of Open Access Journals (Sweden)

S. Paul

2017-06-01

Full Text Available Ground state properties, dispersion relations and scaling behaviour of spin gap of a bond alternating spin-1/2 anisotropic Heisenberg chain have been studied where the exchange interactions on alternate bonds are ferromagnetic (FM and antiferromagnetic (AFM in two separate cases. The resulting models separately represent nearest neighbour (NN AFM-AFM and AFM-FM bond alternating chains. Ground state energy has been estimated analytically by using both bond operator and Jordan-Wigner representations and numerically by using exact diagonalization. Dispersion relations, spin gap and several ground state orders have been obtained. Dimer order and string orders are found to coexist in the ground state. Spin gap is found to develop as soon as the non-uniformity in alternating bond strength is introduced in the AFM-AFM chain which further remains non-zero for the AFM-FM chain. This spin gap along with the string orders attribute to the Haldane phase. The Haldane phase is found to exist in most of the anisotropic region similar to the isotropic point.

Classification and properties of quantum spin liquids on the hyperhoneycomb lattice

Science.gov (United States)

Huang, Biao; Choi, Wonjune; Kim, Yong Baek; Lu, Yuan-Ming

2018-05-01

The family of "Kitaev materials" provides an ideal platform to study quantum spin liquids and their neighboring magnetic orders. Motivated by the possibility of a quantum spin liquid ground state in pressurized hyperhoneycomb iridate β -Li2IrO3 , we systematically classify and study symmetric quantum spin liquids on the hyperhoneycomb lattice, using the Abrikosov-fermion representation. Among the 176 symmetric U (1 ) spin liquids (and 160 Z2 spin liquids), we identify eight "root" U (1 ) spin liquids in proximity to the ground state of the solvable Kitave model on the hyperhonecyomb lattice. These eight states are promising candidates for possible U (1 ) spin liquid ground states in pressurized β -Li2IrO3 . We further discuss physical properties of these eight U (1 ) spin liquid candidates, and show that they all support nodal-line-shaped spinon Fermi surfaces.

Symmetry fractionalization of visons in Z2 spin liquids

Science.gov (United States)

Qi, Yang; Cheng, Meng; Fang, Chen

In this work we study symmetry fractionalization of vison excitations in topological Z2 spin liquids. We show that in the presence of the full SO (3) spin-rotational symmetry and if there is an odd number of spin-1/2 per unit cell, the symmetry fractionalization of visons is completely fixed. On the other hand, visons can have different classes of symmetry fractionalization if the spin-rotational symmetry is reduced. As a concrete example, we show that visons in the Balents-Fisher-Girvin Z2 spin liquid have crystal symmetry fractionalization classes which are not allowed in SO (3) symmetric spin liquids, due to the reduced spin-rotational symmetry.

Reassessing Spin-Coupled (Full Generalized Valence Bond) Descriptions of Ozone Using Three-Center Bond Indices.

Czech Academy of Sciences Publication Activity Database

Cooper, D.L.; Penotti, F.E.; Ponec, Robert

2017-01-01

Roč. 1116, Sl (2017), s. 40-49 ISSN 2210-271X Institutional support: RVO:67985858 Keywords : full GVB and spin-coupled * PI-system in O3 * domain-averaged fermi holes Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry Impact factor: 1.549, year: 2016

Restricted active space spin-flip configuration interaction: theory and examples for multiple spin flips with odd numbers of electrons.

Science.gov (United States)

Zimmerman, Paul M; Bell, Franziska; Goldey, Matthew; Bell, Alexis T; Head-Gordon, Martin

2012-10-28

The restricted active space spin flip (RAS-SF) method is extended to allow ground and excited states of molecular radicals to be described at low cost (for small numbers of spin flips). RAS-SF allows for any number of spin flips and a flexible active space while maintaining pure spin eigenfunctions for all states by maintaining a spin complete set of determinants and using spin-restricted orbitals. The implementation supports both even and odd numbers of electrons, while use of resolution of the identity integrals and a shared memory parallel implementation allow for fast computation. Examples of multiple-bond dissociation, excited states in triradicals, spin conversions in organic multi-radicals, and mixed-valence metal coordination complexes demonstrate the broad usefulness of RAS-SF.

Exact ground-state correlation functions of one-dimenisonal strongly correlated electron models with resonating-valence-bond ground state

International Nuclear Information System (INIS)

Yamanaka, Masanori; Honjo, Shinsuke; Kohmoto, Mahito

1996-01-01

We investigate one-dimensional strongly correlated electron models which have the resonating-valence-bond state as the exact ground state. The correlation functions are evaluated exactly using the transfer matrix method for the geometric representations of the valence-bond states. In this method, we only treat matrices with small dimensions. This enables us to give analytical results. It is shown that the correlation functions decay exponentially with distance. The result suggests that there is a finite excitation gap, and that the ground state is insulating. Since the corresponding noninteracting systems may be insulating or metallic, we can say that the gap originates from strong correlation. The persistent currents of the present models are also investigated and found to be exactly vanishing

Photo-Induced Spin-State Conversion in Solvated Transition Metal Complexes Probed via Time-Resolved Soft X-ray Spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Huse, Nils; Kim, Tae Kyu; Jamula, Lindsey; McCusker, James K.; de Groot, Frank M. F.; Schoenlein, Robert W.

2010-04-30

Solution-phase photoinduced low-spin to high-spin conversion in the FeII polypyridyl complex [Fe(tren(py)3)]2+ (where tren(py)3 is tris(2-pyridylmethyliminoethyl)amine) has been studied via picosecond soft X-ray spectroscopy. Following 1A1 --> 1MLCT (metal-to-ligand charge transfer) excitation at 560 nm, changes in the iron L2- and L3-edges were observed concomitant with formation of the transient high-spin 5T2 state. Charge-transfer multiplet calculations coupled with data acquired on low-spin and high-spin model complexes revealed a reduction in ligand field splitting of 1 eV in the high-spin state relative to the singlet ground state. A significant reduction in orbital overlap between the central Fe-3d and the ligand N-2p orbitals was directly observed, consistent with the expected ca. 0.2 Angstrom increase in Fe-N bond length upon formation of the high-spin state. The overall occupancy of the Fe-3d orbitals remains constant upon spin crossover, suggesting that the reduction in sigma-donation is compensated by significant attenuation of pi-back-bonding in the metal-ligand interactions. These results demonstrate the feasibility and unique potential of time-resolved soft X-ray absorption spectroscopy to study ultrafast reactions in the liquid phase by directly probing the valence orbitals of first-row metals as well as lighter elements during the course of photochemical transformations.

Hydrogen bonding in ionic liquids.

Science.gov (United States)

Hunt, Patricia A; Ashworth, Claire R; Matthews, Richard P

2015-03-07

Ionic liquids (IL) and hydrogen bonding (H-bonding) are two diverse fields for which there is a developing recognition of significant overlap. Doubly ionic H-bonds occur when a H-bond forms between a cation and anion, and are a key feature of ILs. Doubly ionic H-bonds represent a wide area of H-bonding which has yet to be fully recognised, characterised or explored. H-bonds in ILs (both protic and aprotic) are bifurcated and chelating, and unlike many molecular liquids a significant variety of distinct H-bonds are formed between different types and numbers of donor and acceptor sites within a given IL. Traditional more neutral H-bonds can also be formed in functionalised ILs, adding a further level of complexity. Ab initio computed parameters; association energies, partial charges, density descriptors as encompassed by the QTAIM methodology (ρBCP), qualitative molecular orbital theory and NBO analysis provide established and robust mechanisms for understanding and interpreting traditional neutral and ionic H-bonds. In this review the applicability and extension of these parameters to describe and quantify the doubly ionic H-bond has been explored. Estimating the H-bonding energy is difficult because at a fundamental level the H-bond and ionic interaction are coupled. The NBO and QTAIM methodologies, unlike the total energy, are local descriptors and therefore can be used to directly compare neutral, ionic and doubly ionic H-bonds. The charged nature of the ions influences the ionic characteristics of the H-bond and vice versa, in addition the close association of the ions leads to enhanced orbital overlap and covalent contributions. The charge on the ions raises the energy of the Ylp and lowers the energy of the X-H σ* NBOs resulting in greater charge transfer, strengthening the H-bond. Using this range of parameters and comparing doubly ionic H-bonds to more traditional neutral and ionic H-bonds it is clear that doubly ionic H-bonds cover the full range of weak

Entanglement in correlated random spin chains, RNA folding and kinetic roughening

International Nuclear Information System (INIS)

Rodríguez-Laguna, Javier; Santalla, Silvia N; Ramírez, Giovanni; Sierra, Germán

2016-01-01

Average block entanglement in the 1D XX-model with uncorrelated random couplings is known to grow as the logarithm of the block size, in similarity to conformal systems. In this work we study random spin chains whose couplings present long range correlations, generated as gaussian fields with a power-law spectral function. Ground states are always planar valence bond states, and their statistical ensembles are characterized in terms of their block entropy and their bond-length distribution, which follow power-laws. We conjecture the existence of a critical value for the spectral exponent, below which the system behavior is identical to the case of uncorrelated couplings. Above that critical value, the entanglement entropy violates the area law and grows as a power law of the block size, with an exponent which increases from zero to one. Interestingly, we show that XXZ models with positive anisotropy present the opposite behavior, and strong correlations in the couplings lead to lower entropies. Similar planar bond structures are also found in statistical models of RNA folding and kinetic roughening, and we trace an analogy between them and quantum valence bond states. Using an inverse renormalization procedure we determine the optimal spin-chain couplings which give rise to a given planar bond structure, and study the statistical properties of the couplings whose bond structures mimic those found in RNA folding. (paper)

The bond diluted spin-1 Blume-Emery-Griffiths model in a transverse field

International Nuclear Information System (INIS)

Ez Zahraouy, H.

1993-09-01

The effect of Bond-dilution on the magnetic properties of a quantum transverse spin-1 Blume-Emery-Griffiths model is investigated within an expansion technique for cluster identities of a spin-1 localized spin system. The longitudinal and transverse magnetizations and quadrupolar moments are studied for several values of the bond concentration. A general formula, applicable to structures with arbitrary coordination number N, are given. (author). 41 refs, 6 figs

Spin-Orbital Quantum Liquid on the Honeycomb Lattice

Directory of Open Access Journals (Sweden)

Philippe Corboz

2012-11-01

Full Text Available The main characteristic of Mott insulators, as compared to band insulators, is to host low-energy spin fluctuations. In addition, Mott insulators often possess orbital degrees of freedom when crystal-field levels are partially filled. While in the majority of Mott insulators, spins and orbitals develop long-range order, the possibility for the ground state to be a quantum liquid opens new perspectives. In this paper, we provide clear evidence that the spin-orbital SU(4 symmetric Kugel-Khomskii model of Mott insulators on the honeycomb lattice is a quantum spin-orbital liquid. The absence of any form of symmetry breaking—lattice or SU(N—is supported by a combination of semiclassical and numerical approaches: flavor-wave theory, tensor network algorithm, and exact diagonalizations. In addition, all properties revealed by these methods are very accurately accounted for by a projected variational wave function based on the π-flux state of fermions on the honeycomb lattice at 1/4 filling. In that state, correlations are algebraic because of the presence of a Dirac point at the Fermi level, suggesting that the symmetric Kugel-Khomskii model on the honeycomb lattice is an algebraic quantum spin-orbital liquid. This model provides an interesting starting point to understanding the recently discovered spin-orbital-liquid behavior of Ba_{3}CuSb_{2}O_{9}. The present results also suggest the choice of optical lattices with honeycomb geometry in the search for quantum liquids in ultracold four-color fermionic atoms.

Valency and molecular structure

CERN Document Server

Cartmell, E

1977-01-01

Valency and Molecular Structure, Fourth Edition provides a comprehensive historical background and experimental foundations of theories and methods relating to valency and molecular structures. In this edition, the chapter on Bohr theory has been removed while some sections, such as structures of crystalline solids, have been expanded. Details of structures have also been revised and extended using the best available values for bond lengths and bond angles. Recent developments are mostly noted in the chapter on complex compounds, while a new chapter has been added to serve as an introduction t

Intramolecular Valence and Spin Interaction in meso and rac Diastereomers of a p-Quinonoid-Bridged Diruthenium Complex

Czech Academy of Sciences Publication Activity Database

Kumbhakar, D.; Sarkar, B.; Maji, S.; Mobin, S. M.; Fiedler, Jan; Urbanos, F. A.; Jimenez-Aparicio, R.; Kaim, W.; Lahiri, G. K.

2008-01-01

Roč. 130, č. 51 (2008), s. 17575-17583 ISSN 0002-7863 R&D Projects: GA MŠk OC 139; GA MŠk LC510 Institutional research plan: CEZ:AV0Z40400503 Keywords : intramolecular valence * spin interaction * diruthenium complex Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 8.091, year: 2008

Empirical valence bond models for reactive potential energy surfaces: a parallel multilevel genetic program approach.

Science.gov (United States)

Bellucci, Michael A; Coker, David F

2011-07-28

We describe a new method for constructing empirical valence bond potential energy surfaces using a parallel multilevel genetic program (PMLGP). Genetic programs can be used to perform an efficient search through function space and parameter space to find the best functions and sets of parameters that fit energies obtained by ab initio electronic structure calculations. Building on the traditional genetic program approach, the PMLGP utilizes a hierarchy of genetic programming on two different levels. The lower level genetic programs are used to optimize coevolving populations in parallel while the higher level genetic program (HLGP) is used to optimize the genetic operator probabilities of the lower level genetic programs. The HLGP allows the algorithm to dynamically learn the mutation or combination of mutations that most effectively increase the fitness of the populations, causing a significant increase in the algorithm's accuracy and efficiency. The algorithm's accuracy and efficiency is tested against a standard parallel genetic program with a variety of one-dimensional test cases. Subsequently, the PMLGP is utilized to obtain an accurate empirical valence bond model for proton transfer in 3-hydroxy-gamma-pyrone in gas phase and protic solvent. © 2011 American Institute of Physics

Interplay of nonsymmorphic symmetry and spin-orbit coupling in hyperkagome spin liquids: Applications to Na4Ir3O8

Science.gov (United States)

Huang, Biao; Kim, Yong Baek; Lu, Yuan-Ming

2017-02-01

Na4Ir3O8 provides a material platform to study three-dimensional quantum spin liquids in the geometrically frustrated hyperkagome lattice of Ir4 + ions. In this work, we consider quantum spin liquids on a hyperkagome lattice for generic spin models, focusing on the effects of anisotropic spin interactions. In particular, we classify possible Z2 and U (1 ) spin liquid states, following the projective symmetry group analysis in the slave-fermion representation. There are only three distinct Z2 spin liquids, together with 2 different U (1 ) spin liquids. The nonsymmorphic space group symmetry of the hyperkagome lattice plays a vital role in simplifying the classification, forbidding "π -flux" or "staggered-flux" phases in contrast to symmorphic space groups. We further prove that both U (1 ) states and one Z2 state among all 3 are symmetry-protected gapless spin liquids, robust against any symmetry-preserving perturbations. Motivated by the "spin-freezing" behavior recently observed in Na4Ir3O8 at low temperatures, we further investigate the nearest-neighbor spin model with the dominant Heisenberg interaction subject to all possible anisotropic perturbations from spin-orbit couplings. We find that a U (1 ) spin liquid ground state with spinon Fermi surfaces is energetically favored over Z2 states. Among all spin-orbit coupling terms, we show that only the Dzyaloshinskii-Moriya interaction can induce spin anisotropy in the ground state when perturbing from the isotropic Heisenberg limit. Our work paves the way for a systematic study of quantum spin liquids in various materials with a hyperkagome crystal structure.

Structure of s - p bonded metal clusters with 8, 20 and 40 valence electrons

International Nuclear Information System (INIS)

Kumar, V.

1992-10-01

From studies on some clusters of metals and semiconductors, there appear some similarities in the structure of clusters with a given number of atoms and having the number of valence electrons corresponding to a shell closing. Here we present results of the atomic and electronic structure of a few other clusters with 20 and 40 valence electrons, namely Sb 4 , Sn 5 and Sb 8 using the density functional molecular dynamics method. We suggest that the similarities in the structure and deviation from them may help to understand bonding characteristics in clusters and its evolution to bulk behaviour. Our results on Sb 8 cluster are preliminary but indicate that above room temperature its structure is two weakly interacting tetrahedra which is in general agreement with the observation of predominently antimony tetramers at T > 300 K. (author). 16 refs, 2 figs

An asset pricing approach to liquidity effects in corporate bond markets

NARCIS (Netherlands)

Bongaerts, Dion; de Jong, Frank; Driessen, Joost

We use an asset pricing approach to compare the effects of expected liquidity and liquidity risk on expected U.S. corporate bond returns. Liquidity measures are constructed for bond portfolios using a Bayesian approach to estimate Roll’s measure. The results show that expected bond liquidity and

Performance of wave function and density functional methods for water hydrogen bond spin-spin coupling constants.

Science.gov (United States)

García de la Vega, J M; Omar, S; San Fabián, J

2017-04-01

Spin-spin coupling constants in water monomer and dimer have been calculated using several wave function and density functional-based methods. CCSD, MCSCF, and SOPPA wave functions methods yield similar results, specially when an additive approach is used with the MCSCF. Several functionals have been used to analyze their performance with the Jacob's ladder and a set of functionals with different HF exchange were tested. Functionals with large HF exchange appropriately predict 1 J O H , 2 J H H and 2h J O O couplings, while 1h J O H is better calculated with functionals that include a reduced fraction of HF exchange. Accurate functionals for 1 J O H and 2 J H H have been tested in a tetramer water model. The hydrogen bond effects on these intramolecular couplings are additive when they are calculated by SOPPA(CCSD) wave function and DFT methods. Graphical Abstract Evaluation of the additive effect of the hydrogen bond on spin-spin coupling constants of water using WF and DFT methods.

Metal-ligand delocalization and spin density in the CuCl2 and [CuCl4](2-) molecules: Some insights from wave function theory.

Science.gov (United States)

Giner, Emmanuel; Angeli, Celestino

2015-09-28

The aim of this paper is to unravel the physical phenomena involved in the calculation of the spin density of the CuCl2 and [CuCl4](2-) systems using wave function methods. Various types of wave functions are used here, both variational and perturbative, to analyse the effects impacting the spin density. It is found that the spin density on the chlorine ligands strongly depends on the mixing between two types of valence bond structures. It is demonstrated that the main difficulties found in most of the previous studies based on wave function methods come from the fact that each valence bond structure requires a different set of molecular orbitals and that using a unique set of molecular orbitals in a variational procedure leads to the removal of one of them from the wave function. Starting from these results, a method to compute the spin density at a reasonable computational cost is proposed.

Spin-splitting calculation for zincblende semiconductors using an atomic bond-orbital model

International Nuclear Information System (INIS)

Kao, Hsiu-Fen; Lo, Ikai; Chiang, Jih-Chen; Wang, Wan-Tsang; Hsu, Yu-Chi; Wu, Chieh-Lung; Gau, Ming-Hong; Chen, Chun-Nan; Ren, Chung-Yuan; Lee, Meng-En

2012-01-01

We develop a 16-band atomic bond-orbital model (16ABOM) to compute the spin splitting induced by bulk inversion asymmetry in zincblende materials. This model is derived from the linear combination of atomic-orbital (LCAO) scheme such that the characteristics of the real atomic orbitals can be preserved to calculate the spin splitting. The Hamiltonian of 16ABOM is based on a similarity transformation performed on the nearest-neighbor LCAO Hamiltonian with a second-order Taylor expansion over k-vector at the Γ point. The spin-splitting energies in bulk zincblende semiconductors, GaAs and InSb, are calculated, and the results agree with the LCAO and first-principles calculations. However, we find that the spin-orbit coupling between bonding and antibonding p-like states, evaluated by the 16ABOM, dominates the spin splitting of the lowest conduction bands in the zincblende materials.

A spin-orbital-entangled quantum liquid on a honeycomb lattice

Science.gov (United States)

Kitagawa, K.; Takayama, T.; Matsumoto, Y.; Kato, A.; Takano, R.; Kishimoto, Y.; Bette, S.; Dinnebier, R.; Jackeli, G.; Takagi, H.

2018-02-01

The honeycomb lattice is one of the simplest lattice structures. Electrons and spins on this simple lattice, however, often form exotic phases with non-trivial excitations. Massless Dirac fermions can emerge out of itinerant electrons, as demonstrated experimentally in graphene, and a topological quantum spin liquid with exotic quasiparticles can be realized in spin-1/2 magnets, as proposed theoretically in the Kitaev model. The quantum spin liquid is a long-sought exotic state of matter, in which interacting spins remain quantum-disordered without spontaneous symmetry breaking. The Kitaev model describes one example of a quantum spin liquid, and can be solved exactly by introducing two types of Majorana fermion. Realizing a Kitaev model in the laboratory, however, remains a challenge in materials science. Mott insulators with a honeycomb lattice of spin-orbital-entangled pseudospin-1/2 moments have been proposed, including the 5d-electron systems α-Na2IrO3 (ref. 5) and α-Li2IrO3 (ref. 6) and the 4d-electron system α-RuCl3 (ref. 7). However, these candidates were found to magnetically order rather than form a liquid at sufficiently low temperatures, owing to non-Kitaev interactions. Here we report a quantum-liquid state of pseudospin-1/2 moments in the 5d-electron honeycomb compound H3LiIr2O6. This iridate does not display magnetic ordering down to 0.05 kelvin, despite an interaction energy of about 100 kelvin. We observe signatures of low-energy fermionic excitations that originate from a small number of spin defects in the nuclear-magnetic-resonance relaxation and the specific heat. We therefore conclude that H3LiIr2O6 is a quantum spin liquid. This result opens the door to finding exotic quasiparticles in a strongly spin-orbit-coupled 5d-electron transition-metal oxide.

Fractional Spin Fluctuations as a Precursor of Quantum Spin Liquids: Majorana Dynamical Mean-Field Study for the Kitaev Model.

Science.gov (United States)

Yoshitake, Junki; Nasu, Joji; Motome, Yukitoshi

2016-10-07

Experimental identification of quantum spin liquids remains a challenge, as the pristine nature is to be seen in asymptotically low temperatures. We here theoretically show that the precursor of quantum spin liquids appears in the spin dynamics in the paramagnetic state over a wide temperature range. Using the cluster dynamical mean-field theory and the continuous-time quantum Monte Carlo method, which are newly developed in the Majorana fermion representation, we calculate the dynamical spin structure factor, relaxation rate in nuclear magnetic resonance, and magnetic susceptibility for the honeycomb Kitaev model whose ground state is a canonical example of the quantum spin liquid. We find that dynamical spin correlations show peculiar temperature and frequency dependence even below the temperature where static correlations saturate. The results provide the experimentally accessible symptoms of the fluctuating fractionalized spins evincing the quantum spin liquids.

Valence configurations in 214Rn

International Nuclear Information System (INIS)

Dracoulis, G.D.; Byrne, A.P.; Stuchbery, A.E.; Bark, R.A.; Poletti, A.R.

1987-01-01

Excited states of 214 Rn, up to spins of ≅ 24 ℎ have been studied using γ-ray and electron spectroscopy following the 208 Pb( 9 Be,3n) 214 Rn reaction. The level scheme (which differs substantially from earlier work) is compared with the results of a semi-empirical shell model calculation. The availability of high-spin orbitals for the four valence protons and two valence neutrons, and the effect of the attractive proton-neutron interaction, leads to the prediction of high-spin states at an unusually low excitation energy. Experimentally, the high level density leads to difficulties in the level scheme assignments at high spin. Nevertheless, configuration assignments, supported by transition strengths deduced from the measured lifetimes (in the nanosecond region) are suggested for the main yrast states. The decay properties also suggest that configuration mixing is important. The possibility of a gradual transition to octupole deformation, implied by the decay properties of the 11 - and 10 + yrast states is also discussed. (orig.)

Kekulé-based Valence Bond Model.I. The Ground-state Properties of Conjugated π-Systems

Institute of Scientific and Technical Information of China (English)

LI,Shu-Hua(黎书华); MA,Jing(马晶); JIANG,Yuan-Sheng(江元生)

2002-01-01

The Kekulé-based valence bond ( VB ) method, in which the VB model is solved using covalent Kekulé structures as basis functions, is justified in the present work. This method is dimonstrated to provide satisfactory descriptions for resoance energies and bond ang lengths of benzenoid hydrocarbons, being in good agreement with SCF-MO and experimental results. In additicn, an alternative way of discyssing characters of localizedsubstructures within a polyclic benzenoid system is suggested based upon such sunokufied VB calculations. Finally,the symmetries of VB ground states for nonalternant conjugated systems are also illustrated to be obtainable through these calculations, presenting very useful information for understanding the chemical behaviors of some nonalternant conjugated molecules.

Spin-polarized scanning-tunneling probe for helical Luttinger liquids.

Science.gov (United States)

Das, Sourin; Rao, Sumathi

2011-06-10

We propose a three-terminal spin-polarized STM setup for probing the helical nature of the Luttinger liquid edge state that appears in the quantum spin Hall system. We show that the three-terminal tunneling conductance depends on the angle (θ) between the magnetization direction of the tip and the local orientation of the electron spin on the edge while the two terminal conductance is independent of this angle. We demonstrate that chiral injection of an electron into the helical Luttinger liquid (when θ is zero or π) is associated with fractionalization of the spin of the injected electron in addition to the fractionalization of its charge. We also point out a spin current amplification effect induced by the spin fractionalization.

Internal-strain effect on the valence band of strained silicon and its correlation with the bond angles

Energy Technology Data Exchange (ETDEWEB)

Inaoka, Takeshi, E-mail: inaoka@phys.u-ryukyu.ac.jp; Yanagisawa, Susumu; Kadekawa, Yukihiro [Department of Physics and Earth Sciences, Faculty of Science, University of the Ryukyus, 1 Senbaru, Nishihara, Okinawa 903-0213 (Japan)

2014-02-14

By means of the first-principles density-functional theory, we investigate the effect of relative atom displacement in the crystal unit cell, namely, internal strain on the valence-band dispersion of strained silicon, and find close correlation of this effect with variation in the specific bond angles due to internal strain. We consider the [111] ([110]) band dispersion for (111) ((110)) biaxial tensility and [111] ([110]) uniaxial compression, because remarkably small values of hole effective mass m* can be obtained in this dispersion. Under the practical condition of no normal stress, biaxial tensility (uniaxial compression) involves additional normal compression (tensility) and internal strain. With an increase in the internal-strain parameter, the energy separation between the highest and second-highest valence bands becomes strikingly larger, and the highest band with conspicuously small m* extends remarkably down to a lower energy region, until it intersects or becomes admixed with the second band. This is closely correlated with the change in the specific bond angles, and this change can reasonably explain the above enlargement of the band separation.

Bond orientational ordering in a metastable supercooled liquid: a shadow of crystallization and liquid–liquid transition

International Nuclear Information System (INIS)

Tanaka, Hajime

2010-01-01

It is widely believed that a liquid state can be characterized by a single order parameter, density, and that a transition from a liquid to solid can be described by density ordering (translational ordering). For example, this type of theory has had great success in describing the phase behaviour of hard spheres. However, there are some features that cannot be captured by such theories. For example, hard spheres crystallize into either hcp or fcc structures, without a tendency of bcc ordering which is expected by the Alexander–McTague theory based on the Landau-type free energy of the density order parameter. We also found hcp-like bond orientational ordering in a metastable supercooled liquid, which promotes nucleation of hcp crystals. Furthermore, theories based on the single order parameter cannot explain water-like thermodynamic and kinetic anomalies of a liquid and liquid–liquid transition in a single-component liquid. Based on these facts, we argue that we need an additional order parameter to describe a liquid state. It is bond orientational order, which is induced by dense packing in hard spheres or by directional bonding in molecular and atomic liquids. Bond orientational order is intrinsically of local nature, unlike translational order which is of global nature. This feature plays a unique role in crystallization and quasicrystal formation. We also reveal that bond orientational ordering is a cause of dynamic heterogeneity near a glass transition and is linked to slow dynamics. In relation to this, we note that, for describing the structuring of a highly disordered liquid, we need a structural signature of low configurational entropy, which is more general than bond orientational order. Finally, the water-like anomaly and liquid–liquid transition can be explained by bond orientational ordering due to hydrogen or covalent bonding and its cooperativity, respectively. So we argue that bond orientational ordering is a key to the physical understanding

Electronic and transport properties of Cobalt-based valence tautomeric molecules and polymers

Science.gov (United States)

Chen, Yifeng; Calzolari, Arrigo; Buongiorno Nardelli, Marco

2011-03-01

The advancement of molecular spintronics requires further understandings of the fundamental electronic structures and transport properties of prototypical spintronics molecules and polymers. Here we present a density functional based theoretical study of the electronic structures of Cobalt-based valence tautomeric molecules Co III (SQ)(Cat)L Co II (SQ)2 L and their polymers, where SQ refers to the semiquinone ligand, and Cat the catecholate ligand, while L is a redox innocent backbone ligand. The conversion from low-spin Co III ground state to high-spin Co II excited state is realized by imposing an on-site potential U on the Co atom and elongating the Co-N bond. Transport properties are subsequently calculated by extracting electronic Wannier functions from these systems and computing the charge transport in the ballistic regime using a Non-Equilibrium Green's Function (NEGF) approach. Our transport results show distinct charge transport properties between low-spin ground state and high-spin excited state, hence suggesting potential spintronics devices from these molecules and polymers such as spin valves.

Spin-Polarization-Induced Preedge Transitions in the Sulfur K-Edge XAS Spectra of Open-Shell Transition-Metal Sulfates: Spectroscopic Validation of σ-Bond Electron Transfer.

Science.gov (United States)

Frank, Patrick; Szilagyi, Robert K; Gramlich, Volker; Hsu, Hua-Fen; Hedman, Britt; Hodgson, Keith O

2017-02-06

Sulfur K-edge X-ray absorption spectroscopy (XAS) spectra of the monodentate sulfate complexes [M II (itao)(SO 4 )(H 2 O) 0,1 ] (M = Co, Ni, Cu) and [Cu(Me 6 tren)(SO 4 )] exhibit well-defined preedge transitions at 2479.4, 2479.9, 2478.4, and 2477.7 eV, respectively, despite having no direct metal-sulfur bond, while the XAS preedge of [Zn(itao)(SO 4 )] is featureless. The sulfur K-edge XAS of [Cu(itao)(SO 4 )] but not of [Cu(Me 6 tren)(SO 4 )] uniquely exhibits a weak transition at 2472.1 eV, an extraordinary 8.7 eV below the first inflection of the rising K-edge. Preedge transitions also appear in the sulfur K-edge XAS of crystalline [M II (SO 4 )(H 2 O)] (M = Fe, Co, Ni, and Cu, but not Zn) and in sulfates of higher-valent early transition metals. Ground-state density functional theory (DFT) and time-dependent DFT (TDDFT) calculations show that charge transfer from coordinated sulfate to paramagnetic late transition metals produces spin polarization that differentially mixes the spin-up (α) and spin-down (β) spin orbitals of the sulfate ligand, inducing negative spin density at the sulfate sulfur. Ground-state DFT calculations show that sulfur 3p character then mixes into metal 4s and 4p valence orbitals and various combinations of ligand antibonding orbitals, producing measurable sulfur XAS transitions. TDDFT calculations confirm the presence of XAS preedge features 0.5-2 eV below the rising sulfur K-edge energy. The 2472.1 eV feature arises when orbitals at lower energy than the frontier occupied orbitals with S 3p character mix with the copper(II) electron hole. Transmission of spin polarization and thus of radical character through several bonds between the sulfur and electron hole provides a new mechanism for the counterintuitive appearance of preedge transitions in the XAS spectra of transition-metal oxoanion ligands in the absence of any direct metal-absorber bond. The 2472.1 eV transition is evidence for further radicalization from copper(II), which

The Nature of the Idealized Triple Bonds Between Principal Elements and the σ Origins of Trans-Bent Geometries-A Valence Bond Study.

Science.gov (United States)

Ploshnik, Elina; Danovich, David; Hiberty, Philippe C; Shaik, Sason

2011-04-12

We describe herein a valence bond (VB) study of 27 triply bonded molecules of the general type X≡Y, where X and Y are main element atoms/fragments from groups 13-15 in the periodic table. The following conclusions were derived from the computational data: (a) Single π-bond and double π-bond energies for the entire set correlate with the "molecular electronegativity", which is the sum of the X and Y electronegativites for X≡Y. The correlation with the molecular electronegativity establishes a simple rule of periodicity: π-bonding strength generally increases from left to right in a period and decreases down a column in the periodic table. (b) The σ frame invariably prefers trans bending, while π-bonding gets destabilized and opposes the trans distortion. In HC≡CH, the π-bonding destabilization overrides the propensity of the σ frame to distort, while in the higher row molecules, the σ frame wins out and establishes trans-bent molecules with 2(1)/2 bonds, in accord with recent experimental evidence based on solid state (29)Si NMR of the Sekiguchi compound. Thus, in the trans-bent molecules "less bonds pay more". (c) All of the π bonds show significant bonding contributions from the resonance energy due to covalent-ionic mixing. This quantity is shown to correlate linearly with the corresponding "molecular electronegativity" and to reflect the mechanism required to satisfy the equilibrium condition for the bond. The π bonds for molecules possessing high molecular electronegativity are charge-shift bonds, wherein bonding is dominated by the resonance energy of the covalent and ionic forms, rather than by either form by itself.

Electrodynamics of quantum spin liquids

Science.gov (United States)

Dressel, Martin; Pustogow, Andrej

2018-05-01

Quantum spin liquids attract great interest due to their exceptional magnetic properties characterized by the absence of long-range order down to low temperatures despite the strong magnetic interaction. Commonly, these compounds are strongly correlated electron systems, and their electrodynamic response is governed by the Mott gap in the excitation spectrum. Here we summarize and discuss the optical properties of several two-dimensional quantum spin liquid candidates. First we consider the inorganic material herbertsmithite ZnCu3(OH)6Cl2 and related compounds, which crystallize in a kagome lattice. Then we turn to the organic compounds -EtMe3Sb[Pd(dmit)2]2, κ-(BEDT-TTF)2Ag2(CN)3 and κ-(BEDT-TTF)2Cu2(CN)3, where the spins are arranged in an almost perfect triangular lattice, leading to strong frustration. Due to differences in bandwidth, the effective correlation strength varies over a wide range, leading to a rather distinct behavior as far as the electrodynamic properties are concerned. We discuss the spinon contributions to the optical conductivity in comparison to metallic quantum fluctuations in the vicinity of the Mott transition.

Quantum spin liquids: A flood or a trickle?

Science.gov (United States)

Ramirez, Arthur P.

2008-06-01

Many have reported evidence for a quantum spin liquid state - in which quantum fluctuations prevent spin order - but thermodynamic evidence has been lacking, until now. Although it points the way, is it enough?

Metal-ligand delocalization and spin density in the CuCl{sub 2} and [CuCl{sub 4}]{sup 2−} molecules: Some insights from wave function theory

Energy Technology Data Exchange (ETDEWEB)

Giner, Emmanuel, E-mail: gnrmnl@unife.it; Angeli, Celestino, E-mail: anc@unife.it [Dipartimento di Scienze Chimiche e Famaceutiche, Universita di Ferrara, Via Fossato di Mortara 17, I-44121 Ferrara (Italy)

2015-09-28

The aim of this paper is to unravel the physical phenomena involved in the calculation of the spin density of the CuCl{sub 2} and [CuCl{sub 4}]{sup 2−} systems using wave function methods. Various types of wave functions are used here, both variational and perturbative, to analyse the effects impacting the spin density. It is found that the spin density on the chlorine ligands strongly depends on the mixing between two types of valence bond structures. It is demonstrated that the main difficulties found in most of the previous studies based on wave function methods come from the fact that each valence bond structure requires a different set of molecular orbitals and that using a unique set of molecular orbitals in a variational procedure leads to the removal of one of them from the wave function. Starting from these results, a method to compute the spin density at a reasonable computational cost is proposed.

Insights into the Electronic Structure of Ozone and Sulfur Dioxide from Generalized Valence Bond Theory: Bonding in O3 and SO2.

Science.gov (United States)

Takeshita, Tyler Y; Lindquist, Beth A; Dunning, Thom H

2015-07-16

There are many well-known differences in the physical and chemical properties of ozone (O3) and sulfur dioxide (SO2). O3 has longer and weaker bonds than O2, whereas SO2 has shorter and stronger bonds than SO. The O-O2 bond is dramatically weaker than the O-SO bond, and the singlet-triplet gap in SO2 is more than double that in O3. In addition, O3 is a very reactive species, while SO2 is far less so. These disparities have been attributed to variations in the amount of diradical character in the two molecules. In this work, we use generalized valence bond (GVB) theory to characterize the electronic structure of ozone and sulfur dioxide, showing O3 does indeed possess significant diradical character, whereas SO2 is effectively a closed shell molecule. The GVB results provide critical insights into the genesis of the observed difference in these two isoelectronic species. SO2 possesses a recoupled pair bond dyad in the a"(π) system, resulting in SO double bonds. The π system of O3, on the other hand, has a lone pair on the central oxygen atom plus a pair of electrons in orbitals on the terminal oxygen atoms that give rise to a relatively weak π interaction.

Valence electron structure and bonding features of RuB2 and OSB2: The empirical electron theory calculations

Institute of Scientific and Technical Information of China (English)

无

2010-01-01

The valence electron structure (VES) of RuB2 and OsB2 were calculated by the empirical electron theory (EET) of solids and molecules and compared with the results derived from the first-principles calculations. The distributions of covalent electrons in different bonds indicate that B-B and B-Me have remarkably covalent bonding characters. Lattice electrons cruising around Me-Me layers are found to have great influences on electronic conductivity and high temperature plasticity. The ultra-high values of elastic constant Cn in the two compounds originate from close-packed covalent bonding along the c axis. Uneven bond strengths and distributions of covalent bonds, especially for B-Afe bonds, yield significant anisotropy. Low ratios of lattice electrons to covalent electrons suggest the intrinsic embrittlement in crystals. The fact that the calculated cohesive energies well agree with experimental results demonstrates the good suitability of the EET calculations in estimating cohesive energy for transition-metal borides.

Excitation of bond-alternating spin-1/2 Heisenberg chains by tunnelling electrons

International Nuclear Information System (INIS)

Gauyacq, J-P; Lorente, N

2014-01-01

Inelastic electron tunneling spectra (IETS) are evaluated for spin-1/2 Heisenberg chains showing different phases of their spin ordering. The spin ordering is controlled by the value of the two different Heisenberg couplings on the two sides of each of the chain's atoms (bond-alternating chains). The perfect anti-ferromagnetic phase, i.e. a unique exchange coupling, marks a topological quantum phase transition (TQPT) of the bond-alternating chain. Our calculations show that the TQPT is recognizable in the excited states of the chain and hence that IETS is in principle capable of discriminating the phases. We show that perfectly symmetric chains, such as closed rings mimicking infinite chains, yield the same spectra on both sides of the TQPT and IETS cannot reveal the nature of the spin phase. However, for finite size open chains, both sides of the TQPT are associated with different IETS spectra, especially on the edge atoms, thus outlining the transition. (paper)

Spin-orbital quantum liquid on the honeycomb lattice

Science.gov (United States)

Corboz, Philippe

2013-03-01

The symmetric Kugel-Khomskii can be seen as a minimal model describing the interactions between spin and orbital degrees of freedom in transition-metal oxides with orbital degeneracy, and it is equivalent to the SU(4) Heisenberg model of four-color fermionic atoms. We present simulation results for this model on various two-dimensional lattices obtained with infinite projected-entangled pair states (iPEPS), an efficient variational tensor-network ansatz for two dimensional wave functions in the thermodynamic limit. This approach can be seen as a two-dimensional generalization of matrix product states - the underlying ansatz of the density matrix renormalization group method. We find a rich variety of exotic phases: while on the square and checkerboard lattices the ground state exhibits dimer-Néel order and plaquette order, respectively, quantum fluctuations on the honeycomb lattice destroy any order, giving rise to a spin-orbital liquid. Our results are supported from flavor-wave theory and exact diagonalization. Furthermore, the properties of the spin-orbital liquid state on the honeycomb lattice are accurately accounted for by a projected variational wave-function based on the pi-flux state of fermions on the honeycomb lattice at 1/4-filling. In that state, correlations are algebraic because of the presence of a Dirac point at the Fermi level, suggesting that the ground state is an algebraic spin-orbital liquid. This model provides a good starting point to understand the recently discovered spin-orbital liquid behavior of Ba3CuSb2O9. The present results also suggest to choose optical lattices with honeycomb geometry in the search for quantum liquids in ultra-cold four-color fermionic atoms. We acknowledge the financial support from the Swiss National Science Foundation.

Characterization of a bonding-in-liquid technique for liquid encapsulation into MEMS devices

International Nuclear Information System (INIS)

Okayama, Yoshiyuki; Nakahara, Keijiro; Arouette, Xavier; Ninomiya, Takeshi; Matsumoto, Yasuaki; Orimo, Yoshinori; Hotta, Atsushi; Omiya, Masaki; Miki, Norihisa

2010-01-01

We demonstrate and characterize a new bonding-in-liquid technique (BiLT) for the encapsulation of liquids in MEMS devices. Liquid encapsulation enables innovative MEMS devices with various functions exploiting the unique characteristics of liquids, such as high deformation and spherical shape due to surface tension. Interfusion of air bubbles, variation of the liquid quantity and leakage of the encapsulated liquid must be avoided, or device performance will deteriorate. In BiLT, two structural layers are passively aligned and brought into contact in a solution, and the encapsulation cavities are filled uniformly with liquid, without air bubbles. A UV-curable resin is used as an adhesive that does not require heat or vacuum to bond the layers, but UV irradiation. DI water, glycerin and phosphate buffer saline were successfully encapsulated in silicon structural layers with PDMS membranes. We experimentally evaluated the bond strengths and alignment accuracy of BiLT in order to provide crucial information for the application of this process to the packaging and/or manufacturing of MEMS devices. Since conventional aligners are not applicable to BiLT, we experimentally evaluated the accuracy of an in-solution passive alignment process, which made use of matching concave and convex structures.

Ground-state phases of the spin-1 J1-J2 Heisenberg antiferromagnet on the honeycomb lattice

Science.gov (United States)

Li, P. H. Y.; Bishop, R. F.

2016-06-01

We study the zero-temperature quantum phase diagram of a spin-1 Heisenberg antiferromagnet on the honeycomb lattice with both nearest-neighbor exchange coupling J1>0 and frustrating next-nearest-neighbor coupling J2≡κ J1>0 , using the coupled cluster method implemented to high orders of approximation, and based on model states with different forms of classical magnetic order. For each we calculate directly in the bulk thermodynamic limit both ground-state low-energy parameters (including the energy per spin, magnetic order parameter, spin stiffness coefficient, and zero-field uniform transverse magnetic susceptibility) and their generalized susceptibilities to various forms of valence-bond crystalline (VBC) order, as well as the energy gap to the lowest-lying spin-triplet excitation. In the range 0 κc 2=0.340 (5 ) . Two different paramagnetic phases are found to exist in the intermediate region. Over the range κc1<κ<κci=0.305 (5 ) we find a gapless phase with no discernible magnetic order, which is a strong candidate for being a quantum spin liquid, while over the range κci<κ <κc 2 we find a gapped phase, which is most likely a lattice nematic with staggered dimer VBC order that breaks the lattice rotational symmetry.

Fermionic spin liquid analysis of the paramagnetic state in volborthite

Science.gov (United States)

Chern, Li Ern; Schaffer, Robert; Sorn, Sopheak; Kim, Yong Baek

2017-10-01

Recently, thermal Hall effect has been observed in the paramagnetic state of volborthite, which consists of distorted kagome layers with S =1 /2 local moments. Despite the appearance of magnetic order below 1 K , the response to external magnetic field and unusual properties of the paramagnetic state above 1 K suggest possible realization of exotic quantum phases. Motivated by these discoveries, we investigate possible spin liquid phases with fermionic spinon excitations in a nonsymmorphic version of the kagome lattice, which belongs to the two-dimensional crystallographic group p 2 g g . This nonsymmorphic structure is consistent with the spin model obtained in the density functional theory calculation. Using projective symmetry group analysis and fermionic parton mean field theory, we identify twelve distinct Z2 spin liquid states, four of which are found to have correspondence in the eight Schwinger boson spin liquid states we classified earlier. We focus on the four fermionic states with bosonic counterpart and find that the spectrum of their corresponding root U (1 ) states features spinon Fermi surface. The existence of spinon Fermi surface in candidate spin liquid states may offer a possible explanation of the finite thermal Hall conductivity observed in volborthite.

General topological features and instanton vacuum in quantum Hall and spin liquids

International Nuclear Information System (INIS)

Pruisken, A.M.M.; Shankar, R.; Surendran, Naveen

2005-01-01

We introduce the concept of superuniversality in quantum Hall liquids and spin liquids. This concept has emerged from previous studies of the quantum Hall effect and states that all the fundamental features of the quantum Hall effect are generically displayed as general topological features of the θ parameter in nonlinear σ models in two dimensions. To establish superuniversality in spin liquids we revisit the mapping by Haldane who argued that the antiferromagnetic Heisenberg spin-s chain in 1+1 space-time dimensions is effectively described by the O(3) nonlinear σ model with a θ term. By combining the path integral representation for the dimerized spin s=1/2 chain with renormalization-group decimation techniques we generalize the Haldane approach to include a more complicated theory, the fermionic rotor chain, involving four different renormalization-group parameters. We show how the renormalization-group calculation technique can be used to build a bridge between the fermionic rotor chain and the O(3) nonlinear σ model with the θ term. As an integral and fundamental aspect of the mapping we establish the topological significance of the dangling spin at the edge of the chain. The edge spin in spin liquids is in all respects identical to the massless chiral edge excitations in quantum Hall liquids. We consider various different geometries of the spin chain such as open and closed chains, chains with an even and odd number of sides. We show that for each of the different geometries the θ term has a distinctly different physical meaning. We compare each case with a topologically equivalent quantum Hall liquid

Structure and weak hydrogen bonds in liquid acetaldehyde

Directory of Open Access Journals (Sweden)

Cordeiro Maria A. M.

2004-01-01

Full Text Available Monte Carlo simulations have been performed to investigate the structure and hydrogen bonds formation in liquid acetaldehyde. An all atom model for the acetaldehyde have been optimized in the present work. Theoretical values obtained for heat of vaporisation and density of the liquid are in good agreement with experimental data. Graphics of radial distribution function indicate a well structured liquid compared to other similar dipolar organic liquids. Molecular mechanics minimization in gas phase leads to a trimer of very stable structure. The geometry of this complex is in very good agreement with the rdf. The shortest site-site correlation is between oxygen and the carbonyl hydrogen, suggesting that this correlation play a important role in the liquid structure and properties. The OxxxH average distance and the C-HxxxO angle obtained are characteristic of weak hydrogen bonds.

Bonding in Heavier Group 14 Zero-Valent Complexes-A Combined Maximum Probability Domain and Valence Bond Theory Approach.

Science.gov (United States)

Turek, Jan; Braïda, Benoît; De Proft, Frank

2017-10-17

The bonding in heavier Group 14 zero-valent complexes of a general formula L 2 E (E=Si-Pb; L=phosphine, N-heterocyclic and acyclic carbene, cyclic tetrylene and carbon monoxide) is probed by combining valence bond (VB) theory and maximum probability domain (MPD) approaches. All studied complexes are initially evaluated on the basis of the structural parameters and the shape of frontier orbitals revealing a bent structural motif and the presence of two lone pairs at the central E atom. For the VB calculations three resonance structures are suggested, representing the "ylidone", "ylidene" and "bent allene" structures, respectively. The influence of both ligands and central atoms on the bonding situation is clearly expressed in different weights of the resonance structures for the particular complexes. In general, the bonding in the studied E 0 compounds, the tetrylones, is best described as a resonating combination of "ylidone" and "ylidene" structures with a minor contribution of the "bent allene" structure. Moreover, the VB calculations allow for a straightforward assessment of the π-backbonding (E→L) stabilization energy. The validity of the suggested resonance model is further confirmed by the complementary MPD calculations focusing on the E lone pair region as well as the E-L bonding region. Likewise, the MPD method reveals a strong influence of the σ-donating and π-accepting properties of the ligand. In particular, either one single domain or two symmetrical domains are found in the lone pair region of the central atom, supporting the predominance of either the "ylidene" or "ylidone" structures having one or two lone pairs at the central atom, respectively. Furthermore, the calculated average populations in the lone pair MPDs correlate very well with the natural bond orbital (NBO) populations, and can be related to the average number of electrons that is backdonated to the ligands. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Misjudging frustrations in spin liquids from oversimplified use of Curie-Weiss law

Energy Technology Data Exchange (ETDEWEB)

Nag, Abhishek, E-mail: msan@iacs.res.in [Department of Materials Science, Indian Association for the Cultivation of Science, Jadavpur, Kolkata 700032 (India); Ray, Sugata [Department of Materials Science, Indian Association for the Cultivation of Science, Jadavpur, Kolkata 700032 (India); Centre for Advanced Materials, Indian Association for the Cultivation of Science, Jadavpur, Kolkata 700032 (India)

2017-02-15

Absence of a single smoking-gun experiment to identify a quantum spin liquid, has kept their characterisation difficult till date. Featureless dc magnetic susceptibility and large antiferromagnetic frustration are always considered as the essential pointers to these systems. However, we show that the amount of frustration estimated by using generalised Curie-Weiss law on these susceptibility data are prone to errors and thus should be dealt with caution. We measure and analyse susceptibility data of Ba{sub 3}ZnIr{sub 2}O{sub 9}, a spin orbital liquid candidate and Gd{sub 2}O{sub 3}, a 1.5 K antiferromagnet and show the distinguishing features between them. A continuous and significant change in Curie and Weiss constants is seen to take place in Ba{sub 3}ZnIr{sub 2}O{sub 9} and other reported spin liquids with the change in the range of fitting temperatures showing the need of a temperature ‘range-of-fit’ analysis before commenting on the Weiss constants of spin liquids. The variation observed is similar to fluctuations among topological sectors persisting over a range of temperature in spin-ice candidates. On the other hand, even though we find correlations to exist at even 100 times the ordering temperature in Gd{sub 2}O{sub 3}, no such fluctuation is observed which may be used as an additional distinguishing signature of spin liquids over similarly featureless correlated paramagnets. - Highlights: • Curie-Weiss fitting may give erroneous frustration parameters in spin-liquids. • The results depend upon choice of fitting method and temperature range used. • More appropriate method is to use a ʽrange of fit’ analysis. • Can distinguish between spin-liquids and correlated paramagnets.

Observation of Spin Polarons in a Tunable Fermi Liquid of Ultracold Atoms

Science.gov (United States)

Zwierlein, Martin

2009-05-01

We have observed spin polarons, dressed spin down impurities in a spin up Fermi sea of ultracold atoms via tomographic RF spectroscopy. Feshbach resonances allow to freely tune the interactions between the two spin states involved. A single spin down atom immersed in a Fermi sea of spin up atoms can do one of two things: For strong attraction, it can form a molecule with exactly one spin up partner, but for weaker interaction it will spread its attraction and surround itself with a collection of majority atoms. This spin down atom dressed with a spin up cloud constitutes the spin- or Fermi polaron. We have observed a striking spectroscopic signature of this quasi-particle for various interaction strengths, a narrow peak in the spin down spectrum that emerges above a broad background. The spectra allow us to directly measure the polaron energy and the quasi-particle residue Z. The polarons are found to be only weakly interacting with each other, and can thus be identified with the quasi-particles of Landau's Fermi liquid theory. At a critical interaction strength, we observe a transition from spin one-half polarons to spin zero molecules. At this point the Fermi liquid undergoes a phase transition into a superfluid Bose liquid.

Gapless Spin-Liquid Ground State in the S =1 /2 Kagome Antiferromagnet

Science.gov (United States)

Liao, H. J.; Xie, Z. Y.; Chen, J.; Liu, Z. Y.; Xie, H. D.; Huang, R. Z.; Normand, B.; Xiang, T.

2017-03-01

The defining problem in frustrated quantum magnetism, the ground state of the nearest-neighbor S =1 /2 antiferromagnetic Heisenberg model on the kagome lattice, has defied all theoretical and numerical methods employed to date. We apply the formalism of tensor-network states, specifically the method of projected entangled simplex states, which combines infinite system size with a correct accounting for multipartite entanglement. By studying the ground-state energy, the finite magnetic order appearing at finite tensor bond dimensions, and the effects of a next-nearest-neighbor coupling, we demonstrate that the ground state is a gapless spin liquid. We discuss the comparison with other numerical studies and the physical interpretation of this result.

Quantum Monte Carlo methods and strongly correlated electrons on honeycomb structures

Energy Technology Data Exchange (ETDEWEB)

Lang, Thomas C.

2010-12-16

In this thesis we apply recently developed, as well as sophisticated quantum Monte Carlo methods to numerically investigate models of strongly correlated electron systems on honeycomb structures. The latter are of particular interest owing to their unique properties when simulating electrons on them, like the relativistic dispersion, strong quantum fluctuations and their resistance against instabilities. This work covers several projects including the advancement of the weak-coupling continuous time quantum Monte Carlo and its application to zero temperature and phonons, quantum phase transitions of valence bond solids in spin-1/2 Heisenberg systems using projector quantum Monte Carlo in the valence bond basis, and the magnetic field induced transition to a canted antiferromagnet of the Hubbard model on the honeycomb lattice. The emphasis lies on two projects investigating the phase diagram of the SU(2) and the SU(N)-symmetric Hubbard model on the hexagonal lattice. At sufficiently low temperatures, condensed-matter systems tend to develop order. An exception are quantum spin-liquids, where fluctuations prevent a transition to an ordered state down to the lowest temperatures. Previously elusive in experimentally relevant microscopic two-dimensional models, we show by means of large-scale quantum Monte Carlo simulations of the SU(2) Hubbard model on the honeycomb lattice, that a quantum spin-liquid emerges between the state described by massless Dirac fermions and an antiferromagnetically ordered Mott insulator. This unexpected quantum-disordered state is found to be a short-range resonating valence bond liquid, akin to the one proposed for high temperature superconductors. Inspired by the rich phase diagrams of SU(N) models we study the SU(N)-symmetric Hubbard Heisenberg quantum antiferromagnet on the honeycomb lattice to investigate the reliability of 1/N corrections to large-N results by means of numerically exact QMC simulations. We study the melting of phases

Ab initio valence calculations in chemistry

CERN Document Server

Cook, D B

1974-01-01

Ab Initio Valence Calculations in Chemistry describes the theory and practice of ab initio valence calculations in chemistry and applies the ideas to a specific example, linear BeH2. Topics covered include the Schrödinger equation and the orbital approximation to atomic orbitals; molecular orbital and valence bond methods; practical molecular wave functions; and molecular integrals. Open shell systems, molecular symmetry, and localized descriptions of electronic structure are also discussed. This book is comprised of 13 chapters and begins by introducing the reader to the use of the Schrödinge

Electric Field Generation and Control of Bipartite Quantum Entanglement between Electronic Spins in Mixed Valence Polyoxovanadate [GeV14O40]8.

Science.gov (United States)

Palii, Andrew; Aldoshin, Sergey; Tsukerblat, Boris; Borràs-Almenar, Juan José; Clemente-Juan, Juan Modesto; Cardona-Serra, Salvador; Coronado, Eugenio

2017-08-21

As part of the search for systems in which control of quantum entanglement can be achieved, here we consider the paramagnetic mixed valence polyoxometalate K 2 Na 6 [GeV 14 O 40 ]·10H 2 O in which two electrons are delocalized over the 14 vanadium ions. Applying a homogeneous electric field can induce an antiferromagnetic coupling between the two delocalized electronic spins that behave independently in the absence of the field. On the basis of the proposed theoretical model, we show that the external field can be used to generate controllable quantum entanglement between the two electronic spins traveling over a vanadium network of mixed valence polyoxoanion [GeV 14 O 40 ] 8- . Within a simplified two-level picture of the energy pattern of the electronic pair based on the previous ab initio analysis, we evaluate the temperature and field dependencies of concurrence and thus indicate that the entanglement can be controlled via the temperature, magnitude, and orientation of the electric field with respect to molecular axes of [GeV 14 O 40 ] 8- .

Chemical bond as a test of density-gradient expansions for kinetic and exchange energies

International Nuclear Information System (INIS)

Perdew, J.P.; Levy, M.; Painter, G.S.; Wei, S.; Lagowski, J.B.

1988-01-01

Errors in kinetic and exchange contributions to the molecular bonding energy are assessed for approximate density functionals by reference to near-exact Hartree-Fock values. From the molecular calculations of Allan et al. and of Lee and Ghosh, it is demonstrated that the density-gradient expansion does not accurately describe the noninteracting kinetic contribution to the bonding energy, even when this expansion is carried to fourth order and applied in its spin-density-functional form to accurate Hartree-Fock densities. In a related study, it is demonstrated that the overbinding of molecules such as N 2 and F 2 , which occurs in the local-spin-density (LSD) approximation for the exchange-correlation energy, is not attributable to errors in the self-consistent LSD densities. Contrary to expectations based upon the Gunnarsson-Jones nodality argument, it is found that the LSD approximation for the exchange energy can seriously overbind a molecule even when bonding does not create additional nodes in the occupied valence orbitals. LSD and exact values for the exchange contribution to the bonding energy are displayed and discussed for several molecules

Spin-Ice Thin Films: Large-N Theory and Monte Carlo Simulations

Science.gov (United States)

Lantagne-Hurtubise, Étienne; Rau, Jeffrey G.; Gingras, Michel J. P.

2018-04-01

We explore the physics of highly frustrated magnets in confined geometries, focusing on the Coulomb phase of pyrochlore spin ices. As a specific example, we investigate thin films of nearest-neighbor spin ice, using a combination of analytic large-N techniques and Monte Carlo simulations. In the simplest film geometry, with surfaces perpendicular to the [001] crystallographic direction, we observe pinch points in the spin-spin correlations characteristic of a two-dimensional Coulomb phase. We then consider the consequences of crystal symmetry breaking on the surfaces of the film through the inclusion of orphan bonds. We find that when these bonds are ferromagnetic, the Coulomb phase is destroyed by the presence of fluctuating surface magnetic charges, leading to a classical Z2 spin liquid. Building on this understanding, we discuss other film geometries with surfaces perpendicular to the [110] or the [111] direction. We generically predict the appearance of surface magnetic charges and discuss their implications for the physics of such films, including the possibility of an unusual Z3 classical spin liquid. Finally, we comment on open questions and promising avenues for future research.

Fermionic Spinon Theory of Square Lattice Spin Liquids near the Néel State

Directory of Open Access Journals (Sweden)

Alex Thomson

2018-01-01

Full Text Available Quantum fluctuations of the Néel state of the square lattice antiferromagnet are usually described by a CP^{1} theory of bosonic spinons coupled to a U(1 gauge field, and with a global SU(2 spin rotation symmetry. Such a theory also has a confining phase with valence bond solid (VBS order, and upon including spin-singlet charge-2 Higgs fields, deconfined phases with Z_{2} topological order possibly intertwined with discrete broken global symmetries. We present dual theories of the same phases starting from a mean-field theory of fermionic spinons moving in π flux in each square lattice plaquette. Fluctuations about this π-flux state are described by (2+1-dimensional quantum chromodynamics (QCD_{3} with a SU(2 gauge group and N_{f}=2 flavors of massless Dirac fermions. It has recently been argued by Wang et al. [Deconfined Quantum Critical Points: Symmetries and Dualities, Phys. Rev. X 7, 031051 (2017.PRXHAE2160-330810.1103/PhysRevX.7.031051] that this QCD_{3} theory describes the Néel-VBS quantum phase transition. We introduce adjoint Higgs fields in QCD_{3} and obtain fermionic dual descriptions of the phases with Z_{2} topological order obtained earlier using the bosonic CP^{1} theory. We also present a fermionic spinon derivation of the monopole Berry phases in the U(1 gauge theory of the VBS state. The global phase diagram of these phases contains multicritical points, and our results imply new boson-fermion dualities between critical gauge theories of these points.

Thermal bonding of light water reactor fuel using nonalkaline liquid-metal alloy

International Nuclear Information System (INIS)

Wright, R.F.; Tulenko, J.S.; Schoessow, G.J.; Connell, R.G. Jr.; Dubecky, M.A.; Adams, T.

1996-01-01

Light water reactor (LWR) fuel performance is limited by thermal and mechanical constraints associated with the design, fabrication, and operation of fuel in a nuclear reactor. A technique is explored that extends fuel performance by thermally bonding LWR fuel with a nonalkaline liquid-metal alloy. Current LWR fuel rod designs consist of enriched uranium oxide fuel pellets enclosed in a zirconium alloy cylindrical clad. The space between the pellets and the clad is filled by an inert gas. Because of the low thermal conductivity of the gas, the gas space thermally insulates the fuel pellets from the reactor coolant outside the fuel rod, elevating the fuel temperatures. Filling the gap between the fuel and clad with a high-conductivity liquid metal thermally bonds the fuel to the cladding and eliminates the large temperature change across the gap while preserving the expansion and pellet-loading capabilities. The application of liquid-bonding techniques to LWR fuel is explored to increase LWR fuel performance and safety. A modified version of the ESCORE fuel performance code (ESBOND) is developed to analyze the in-reactor performance of the liquid-metal-bonded fuel. An assessment of the technical feasibility of this concept for LWR fuel is presented, including the results of research into materials compatibility testing and the predicted lifetime performance of liquid-bonded LWR fuel. The results show that liquid-bonded boiling water reactor peak fuel temperatures are 400 F lower at beginning of life and 200 F lower at end of life compared with conventional fuel

Nonorthogonal orbital based N-body reduced density matrices and their applications to valence bond theory. I. Hamiltonian matrix elements between internally contracted excited valence bond wave functions

Science.gov (United States)

Chen, Zhenhua; Chen, Xun; Wu, Wei

2013-04-01

In this series, the n-body reduced density matrix (n-RDM) approach for nonorthogonal orbitals and their applications to ab initio valence bond (VB) methods are presented. As the first paper of this series, Hamiltonian matrix elements between internally contracted VB wave functions are explicitly provided by means of nonorthogonal orbital based RDM approach. To this end, a more generalized Wick's theorem, called enhanced Wick's theorem, is presented both in arithmetical and in graphical forms, by which the deduction of expressions for the matrix elements between internally contracted VB wave functions is dramatically simplified, and the matrix elements are finally expressed in terms of tensor contractions of electronic integrals and n-RDMs of the reference VB self-consistent field wave function. A string-based algorithm is developed for the purpose of evaluating n-RDMs in an efficient way. Using the techniques presented in this paper, one is able to develop new methods and efficient algorithms for nonorthogonal orbital based many-electron theory much easier than by use of the first quantized formulism.

Nuclear spin content and constraints on exotic spin-dependent couplings

International Nuclear Information System (INIS)

Kimball, D F Jackson

2015-01-01

There are numerous recent and ongoing experiments employing a variety of atomic species to search for couplings of atomic spins to exotic fields. In order to meaningfully compare these experimental results, the coupling of the exotic field to the atomic spin must be interpreted in terms of the coupling to electron, proton, and neutron spins. Traditionally, constraints from atomic experiments on exotic couplings to neutron and proton spins have been derived using the single-particle Schmidt model for nuclear spin. In this model, particular atomic species are sensitive to either neutron or proton spin couplings, but not both. More recently, semi-empirical models employing nuclear magnetic moment data have been used to derive new constraints for non-valence nucleons. However, comparison of such semi-empirical models to detailed large-scale nuclear shell model calculations and analysis of known physical effects in nuclei show that existing semi-empirical models cannot reliably be used to predict the spin polarization of non-valence nucleons. The results of our re-analysis of nuclear spin content are applied to searches for exotic long-range monopole–dipole and dipole–dipole couplings of nuclei leading to significant revisions of some published constraints. (paper)

Electronic structures and valence band splittings of transition metals doped GaNs

International Nuclear Information System (INIS)

Lee, Seung-Cheol; Lee, Kwang-Ryeol; Lee, Kyu-Hwan

2007-01-01

For a practical viewpoint, presence of spin splitting of valence band in host semiconductors by the doping of transition metal (TM) ions is an essential property when designing a diluted magnetic semiconductors (DMS) material. The first principle calculations were performed on the electronic and magnetic structure of 3d transition metal doped GaN. V, Cr, and Mn doped GaNs could not be candidates for DMS materials since most of their magnetic moments is concentrated on the TM ions and the splittings of valence band were negligible. In the cases of Fe, Co, Ni, and Cu doped GaNs, on the contrary, long-ranged spin splitting of valence band was found, which could be candidates for DMS materials

HoTbTi2O7, the mixtures of spin ice and spin liquid

International Nuclear Information System (INIS)

Chang, L.J.; Terashita, H.; Schweika, W.; Chen, Y.Y.; Gardner, J.S.

2007-01-01

Polycrystalline samples of Ho 2- x Tb x Ti 2 O 7 (x=0.5, 1, and 1.5) have been prepared and characterized. No long-range order is observed for HoTbTi 2 O 7 in magnetization and specific heat measurements down to 2 K. The low-energy magnetic excitation measurements suggests that HoTbTi 2 O 7 possesses both characteristics of spin ice and spin liquid in the ground state

The use of symmetrized valence and relative motion coordinates for crystal potentials

DEFF Research Database (Denmark)

McMurry, H. L.; Hansen, Flemming Yssing

1980-01-01

Symmetrized valence coordinates are linear combinations of conventional valence coordinates which display the symmetry of a set of atoms bound by the valence bonds. Relative motion coordinates are relative translations, or relative rotations, of two or more strongly bonded groups of atoms among...... which relatively weak forces act. They are useful for expressing interactions between molecules in molecular crystals and should be chosen, also, to reflect the symmetry of the interacting groups. Since coordinates defined by these procedures possess elements of symmetry in common with the bonding...... interaction constants coupling coordinates of unlike symmetry with regard to the crystal point group are necessarily zero. They may be small, also, for coordinates which belong to different representations of the local symmetry when this is not the same as for the crystal. Procedures are given for defining...

Picture change error in quasirelativistic electron/spin density, Laplacian and bond critical points

KAUST Repository

Bučinský , Luká š; Kucková , Lenka; Malček, Michal; Koží šek, Jozef; Biskupič, Stanislav; Jayatilaka, Dylan; Bü chel, Gabriel E.; Arion, Vladimir B.

2014-01-01

The change of picture of the quasirelativistic Hartree-Fock wave functions is considered for electron/spin densities, the negative Laplacian of electron density and the appropriate bond critical point characteristics from the Quantum Theory of Atoms In Molecules (QTAIM). [OsCl5(Hpz)]- and [RuCl5(NO)]2- transition metal complexes are considered. Both, scalar relativistic and spin-orbit effects have been accounted for using the Infinite Order Two Component (IOTC) Hamiltonian. Picture change error (PCE) correction in the electron and spin densities and the Laplacian of electron density are treated analytically. Generally, PCE is found significant only in the core region of the atoms for the electron/spin density as well as Laplacian.©2014 Elsevier B.V. All rights reserved.

Picture change error in quasirelativistic electron/spin density, Laplacian and bond critical points

KAUST Repository

Bučinský, Lukáš

2014-06-01

The change of picture of the quasirelativistic Hartree-Fock wave functions is considered for electron/spin densities, the negative Laplacian of electron density and the appropriate bond critical point characteristics from the Quantum Theory of Atoms In Molecules (QTAIM). [OsCl5(Hpz)]- and [RuCl5(NO)]2- transition metal complexes are considered. Both, scalar relativistic and spin-orbit effects have been accounted for using the Infinite Order Two Component (IOTC) Hamiltonian. Picture change error (PCE) correction in the electron and spin densities and the Laplacian of electron density are treated analytically. Generally, PCE is found significant only in the core region of the atoms for the electron/spin density as well as Laplacian.©2014 Elsevier B.V. All rights reserved.

Spin Dynamics and Magnetic Ordering in Mixed Valence Systems

DEFF Research Database (Denmark)

Shapiro, S. M.; Bjerrum Møller, Hans; Axe, J. D.

1978-01-01

. 0 meV at the transition to the alpha phase. The temperature independence of the susceptibility within the gamma phase cannot be simply reconciled with the temperature dependence of the valence within the gamma phase. TmSe is shown to order in a type I antiferromagnetic structure below T//N similar 3....... 2 K. The magnetic phase diagram is understood as a successive domain reorientation and a metamagnetic phase transition for T less than 3 K with increasing field. The mixed valence nature manifests itself in a reduced moment and a markedly altered crystal field. Another sample of TmSe with a lattice...

Crossover and valence band Kβ X-rays of chromium oxides

International Nuclear Information System (INIS)

Fazinic, Stjepko; Mandic, Luka; Kavcic, Matjaz; Bozicevic, Iva

2011-01-01

Kβ X-ray spectra of chromium metal and selected chromium oxides were measured twice using medium resolution flat crystal spectrometer and high resolution spectrometer employing Johansson geometry after excitation with 2 MeV proton beams. The positions and intensities of crossover (Kβ'') and valence (Kβ 2,5 ) band X-rays relative to the primary Kβ X-ray components were extracted in a consistent way. The results were compared with the existing data obtained by proton and photon induced ionization mechanisms and theoretical predictions. The obtained results in peak relative positions and intensities were analyzed in order to study dependence on the chromium oxidation states and chromium-oxygen bond lengths in selected chromium oxides. Our results obtained by both spectrometers confirm that the linear trend observed for the valence peak relative energy shift as a function of chromium oxidation number does not depend on the experimental resolution. Experimental results for normalized intensities (i.e. relative intensities divided with the number of chromium-oxygen pairs) of crossover and valence band X-rays obtained by both spectrometers are in very good agreement, and follow exponential relationship with the average Cr-O bond lengths in corresponding chromium oxides. The observed trends in crossover and valence X-rays normalized intensities could be used to measure the average chromium-oxygen bond length in various chromium oxides, with the sum of both crossover and valence X-ray normalized intensities being the most sensitive measure.

Probing Transient Valence Orbital Changes with Picosecond Valence-to-Core X-ray Emission Spectroscopy

DEFF Research Database (Denmark)

March, Anne Marie; Assefa, Tadesse A.; Boemer, Christina

2017-01-01

We probe the dynamics of valence electrons in photoexcited [Fe(terpy)2]2+ in solution to gain deeper insight into the Fe ligand bond changes. We use hard X-ray emission spectroscopy (XES), which combines element specificity and high penetration with sensitivity to orbital structure, making...... valence orbitals to the nascent core-hole. Vtc-XES offers particular insight into the molecular orbitals directly involved in the light-driven dynamics; a change in the metal ligand orbital overlap results in an intensity reduction and a blue energy shift in agreement with our theoretical calculations...... and more subtle features at the highest energies reflect changes in the frontier orbital populations....

Synthesis and investigation of the structure and chemical properties of acyclic compounds of bicoordinated phosphorus with a phosphorus-carbon (p-p)/sub π/ bond

International Nuclear Information System (INIS)

Markovskii, L.N.; Romanenko, V.D.

1987-01-01

Five types of reactions of phosphoalkenes can be distinguished according to the nature of the change in the coordination number and valence of the phosphorus atom in the course of chemical conversions. There are: reactions of cyclodimerization, cycloaddition, and 1,2-addition at the P-C double bond; formation of compounds of tricoordinated pentavalent phosphorus; formation of tetracoordinated phosphorus compounds; reactions of functionalization occurring without a change in the valence and coordination number of the phosphorus atom; and reactions of 1,2-elimination, leading to compounds of monocoordinated phosphorus. This paper reviews each of these reactions in detail, using double-resonance hydrogen 1 and phosphorus 31 NMR spectra and analyzing the acquired chemical shift and spin-spin coupling constants, and also demonstrates the complexation of phosphorus with several metals

Photo-responsive liquid crystalline epoxy networks with exchangeable disulfide bonds

Energy Technology Data Exchange (ETDEWEB)

Li, Yuzhan [Washington State Univ., Pullman, WA (United States); Zhang, Yuehong [Washington State Univ., Pullman, WA (United States); Rios, Orlando [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Keum, Jong K. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Kessler, Michael R. [Washington State Univ., Pullman, WA (United States); North Dakota State Univ., Fargo, ND (United States)

2017-07-27

The increasing demand for intelligent materials has driven the development of polymers with a variety of functionalities. However, combining multiple functionalities within one polymer is still challenging because of the difficulties encountered in coordinating different functional building blocks during fabrication. In this work, we demonstrate the fabrication of a multifunctional liquid crystalline epoxy network (LCEN) using the combination of thermotropic liquid crystals, photo-responsive azobenzene molecules, and exchangeable disulfide bonds. In addition to shape memory behavior enabled by the reversible liquid crystalline phase transition and photo-induced bending behavior resulting from the photo-responsive azobenzene molecules, the introduction of dynamic disulfide bonds into the LCEN resulted in a structurally dynamic network, allowing the reshaping, repairing, and recycling of the material.

Liquid phase diffusion bonding of A1070 by using metal formate coated Zn sheet

Science.gov (United States)

Ozawa, K.; Koyama, S.; shohji, I.

2017-05-01

Aluminium alloy have high strength and easily recycle due to its low melting point. Therefore, aluminium is widely used in the manufacturing of cars and electronic devices. In recent years, the most common way for bonding aluminium alloy is brazing and friction stir welding. However, brazing requires positional accuracy and results in the formation of voids by the flax residue. Moreover, aluminium is an excellent heat radiating and electricity conducting material; therefore, it is difficult to bond together using other bonding methods. Because of these limitations, liquid phase diffusion bonding is considered to the suitable method for bonding aluminium at low temperature and low bonding pressure. In this study, the effect of metal formate coating processing of zinc surface on the bond strength of the liquid phase diffusion bonded interface of A1070 has been investigated by SEM observation of the interfacial microstructures and fractured surfaces after tensile test. Liquid phase diffusion bonding was carried out under a nitrogen gas atmosphere at a bonding temperature of 673 K and 713 K and a bonding load of 6 MPa (bonding time: 15 min). As a result of the metal formate coating processing, a joint having the ultimate tensile strength of the base aluminium was provided. It is hypothesized that this is because metallic zinc is generated as a result of thermal decomposition of formate in the bonded interface at lower bonding temperatures.

Bond particle model for semiconductor melts and its application to liquid structure germanium

International Nuclear Information System (INIS)

Ferrante, A.; Tosi, M.P.

1988-08-01

A simple type of liquid state model is proposed to describe on a primitive level the melt of an elemental group IV semiconductor as a mixture of atoms and bond particles. The latter, on increase of a coupling strength parameter becomes increasingly localized between pairs of atoms up to local tetrahedral coordination of atoms by bond particles. Angular interatomic correlations are built into the model as bond particle localization grows, even though the bare interactions between the components of the liquid are formally described solely in terms of central pair potentials. The model is solved for liquid structure by standard integral equation techniques of liquid state theory and by Monte Carlo simulation, for values of the parameters which are appropriate to liquid germanium down to strongly supercooled states. The calculated liquid structure is compared with the results of diffraction experiments on liquid germanium near freezing and discussed in relation to diffraction data on amorphous germanium. The model suggests simple melting criteria for elemental and polar semiconductors, which are empirically verified. (author). 25 refs, 9 figs, 3 tabs

Tunable Quantum Spin Liquidity in the 1 /6 th-Filled Breathing Kagome Lattice

Science.gov (United States)

Akbari-Sharbaf, A.; Sinclair, R.; Verrier, A.; Ziat, D.; Zhou, H. D.; Sun, X. F.; Quilliam, J. A.

2018-06-01

We present measurements on a series of materials, Li2 In1 -xScx Mo3 O8 , that can be described as a 1 /6 th-filled breathing kagome lattice. Substituting Sc for In generates chemical pressure which alters the breathing parameter nonmonotonically. Muon spin rotation experiments show that this chemical pressure tunes the system from antiferromagnetic long range order to a quantum spin liquid phase. A strong correlation with the breathing parameter implies that it is the dominant parameter controlling the level of magnetic frustration, with increased kagome symmetry generating the quantum spin liquid phase. Magnetic susceptibility measurements suggest that this is related to distinct types of charge order induced by changes in lattice symmetry, in line with the theory of Chen et al. [Phys. Rev. B 93, 245134 (2016), 10.1103/PhysRevB.93.245134]. The specific heat for samples at intermediate Sc concentration, which have the minimum breathing parameter, show consistency with the predicted U (1 ) quantum spin liquid.

Bond lengths and bond strengths in compounds of the 5f elements

International Nuclear Information System (INIS)

Zachariasen, W.H.

1975-01-01

The variation of bond length (D) with bond strength (S) in normal valence compounds of 3d, 4d, 5d-4f, and 6d-5f elements can be represented approximately as D(S)=D(0.5) F(S), where D(0.5) is a characteristic constant for a given bond and F(S) an empirical function which is the same for all bonds. A bond strength Ssub(ij)=ssub(ji) is assigned to the bond between atoms i and j such that Σsub(j) Ssub(ij)=vsub(i) and Σsub(i) Ssub(ij)=vsub(j), where vsub(i) and vsub(j) are the normal valences of the two atoms. The function F(S) decreases monotonically with increasing S, and is normalized to unity at S=0.5, so that the constant D(0.5) has the physical meaning of being the bond length adjusted to S=0.5. The method described above was used to interpret and systematize the experimental results on bond lengths in oxides, halides, and oxyhalides of the 5f elements. (U.S.)

Theory for the mixed-valence state

International Nuclear Information System (INIS)

Varma, C.M.

1979-01-01

A theory is presented which explains why mixed-valence compounds behave as two component Fermi liquids, and why TmSe orders magnetically while the other known mixed-valence compounds do not. The variation of Tsub(N) and the field Hsub(T) to obtain ferromagnetic alignment with changing Tm 2+ /Tm 3+ ratio is quantitatively explained. For Tm 2+ concentration > = 0.3, TmSe is predicted to order ferromagnetically

Towards quantifying the role of exact exchange in the prediction hydrogen bond spin-spin coupling constants involving fluorine

Energy Technology Data Exchange (ETDEWEB)

San Fabián, J.; Omar, S.; García de la Vega, J. M., E-mail: garcia.delavega@uam.es [Departamento de Química Física Aplicada, Facultad de Ciencias, Universidad Autónoma de Madrid, Madrid (Spain)

2016-08-28

The effect of a fraction of Hartree-Fock exchange on the calculated spin-spin coupling constants involving fluorine through a hydrogen bond is analyzed in detail. Coupling constants calculated using wavefunction methods are revisited in order to get high-level calculations using the same basis set. Accurate MCSCF results are obtained using an additive approach. These constants and their contributions are used as a reference for density functional calculations. Within the density functional theory, the Hartree-Fock exchange functional is split in short- and long-range using a modified version of the Coulomb-attenuating method with the SLYP functional as well as with the original B3LYP. Results support the difficulties for calculating hydrogen bond coupling constants using density functional methods when fluorine nuclei are involved. Coupling constants are very sensitive to the Hartree-Fock exchange and it seems that, contrary to other properties, it is important to include this exchange for short-range interactions. Best functionals are tested in two different groups of complexes: those related with anionic clusters of type [F(HF){sub n}]{sup −} and those formed by difluoroacetylene and either one or two hydrogen fluoride molecules.

Effects of Nb and Si on densities of valence electrons in bulk and defects of Fe3Al alloys

Institute of Scientific and Technical Information of China (English)

邓文; 钟夏平; 黄宇阳; 熊良钺; 王淑荷; 郭建亭; 龙期威

1999-01-01

Positron lifetime measurements have been performed in binary Fe3Al and Fe3Al doping with Nb or Si alloys. The densities of valence electrons of the bulk and microdefects in all tested samples have been calculated by using the positron lifetime parameters. Density of valence electron is low in the bulk of Fe3Al alloy. It indicates that, the 3d electrons in a Fe atom have strong-localized properties and tend to form covalent bonds with Al atoms, and the bonding nature in Fe3Al is a mixture of metallic and covalent bonds. The density of valence electron is very low in the defects of Fe3Al grain boundary, which makes the bonding cohesion in grain boundary quite weak. The addition of Si to Fe3Al gives rise to the decrease of the densities of valence electrons in the bulk and the grain boundary thus the metallic bonding cohesion. This makes the alloy more brittle. The addition of Nb to Fe3Al results in the decrease of the ordering energy of the alloy and increases the density of valence electron and th

Microscopic origin of marginal Fermi-liquid in strongly correlated spin systems

International Nuclear Information System (INIS)

Protogenov, A.P.; Ryndyk, D.A.

1992-08-01

We consider the consequences of separation of spin and charge degrees of freedom in 2+1D strongly correlated spin systems. Self-consistent spin and charge motions induced by doping in sites of ground and dual lattices form such a spectrum of quasiparticles which together with the dispersionless character of the collective excitation spectrum and the chemical potential pinning in the band centre yield the necessary behavior of charge and spin polarizability to support the theory of marginal liquid formulated by C.M. Varma et al. (Phys. Rev. Lett. 63, 1996 (1989)). (author). 28 refs, 4 figs

Kitaev exchange and field-induced quantum spin-liquid states in honeycomb α-RuCl3

Science.gov (United States)

Yadav, Ravi; Bogdanov, Nikolay A.; Katukuri, Vamshi M.; Nishimoto, Satoshi; van den Brink, Jeroen; Hozoi, Liviu

2016-11-01

Large anisotropic exchange in 5d and 4d oxides and halides open the door to new types of magnetic ground states and excitations, inconceivable a decade ago. A prominent case is the Kitaev spin liquid, host of remarkable properties such as protection of quantum information and the emergence of Majorana fermions. Here we discuss the promise for spin-liquid behavior in the 4d5 honeycomb halide α-RuCl3. From advanced electronic-structure calculations, we find that the Kitaev interaction is ferromagnetic, as in 5d5 iridium honeycomb oxides, and indeed defines the largest superexchange energy scale. A ferromagnetic Kitaev coupling is also supported by a detailed analysis of the field-dependent magnetization. Using exact diagonalization and density-matrix renormalization group techniques for extended Kitaev-Heisenberg spin Hamiltonians, we find indications for a transition from zigzag order to a gapped spin liquid when applying magnetic field. Our results offer a unified picture on recent magnetic and spectroscopic measurements on this material and open new perspectives on the prospect of realizing quantum spin liquids in d5 halides and oxides in general.

Quasiparticle Breakdown in a Quantum Spin Liquid

International Nuclear Information System (INIS)

Stone, Matthew B.; Zalinznyak, I.; Hong, T.; Broholm, C.L.; Reich, D.H.

2006-01-01

Much of modern condensed matter physics is understood in terms of elementary excitations, or quasiparticles -- fundamental quanta of energy and momentum. Various strongly interacting atomic systems are successfully treated as a collection of quasiparticles with weak or no interactions. However, there are interesting limitations to this description: in some systems the very existence of quasiparticles cannot be taken for granted. Like unstable elementary particles, quasiparticles cannot survive beyond a threshold where certain decay channels become allowed by conservation laws; their spectrum terminates at this threshold. Such quasiparticle breakdown was first predicted for an exotic state of matter -- super-fluid 4 He at temperatures close to absolute zero, a quantum Bose liquid where zero-point atomic motion precludes crystallization. Here we show, using neutron scattering, that quasiparticle breakdown can also occur in a quantum magnet and, by implication, in other systems with Bose quasiparticles. We have measured spin excitations in a two-dimensional quantum magnet, piperazinium hexachlorodicuprate (PHCC), in which spin-1/2 copper ions form a non-magnetic quantum spin liquid, and find remarkable similarities with excitations in superfluid 4 He. We observe a threshold momentum beyond which the quasiparticle peak merges with the two-quasiparticle continuum. It then acquires a finite energy width and becomes indistinguishable from a leading-edge singularity, so that excited states are no longer quasiparticles but occupy a wide band of energy. Our findings have important ramifications for understanding excitations with gapped spectra in many condensed matter systems, ranging from band insulators to high-transition-temperature superconductors.

Spin dynamics and magnetic ordering in mixed valence systems

International Nuclear Information System (INIS)

Shapiro, S.M.; Moller, H.B.; Axe, J.D.; Birgeneau, R.J.; Bucher, E.

1977-01-01

Neutron scattering measurements are reported on the mixed valence compounds Ce/sub 1-x/Th/sub x/ and TmSe. The Chi''(Q,ω) as derived from the inelastic spectra of Ce 0 . 74 Th 0 . 26 shows a peak in the γ phase near 20.0 meV and shifts abruptly to greater than 70.0 meV at the transition to the α phase. The temperature independence of the susceptibility within the γ phase cannot be simply reconciled with the temperature dependence of the valence within the γ phase. TmSe is shown to order in a type I antiferromagnetic structure below T/sub N/ approx. 3.2 K. The magnetic phase diagram is understood as a successive domain reorientation and a metamagnetic phase transition for T 3+ orders in a type II structure but never achieves long range order

Theoretical calculations of valence states in Fe-Mo compounds

International Nuclear Information System (INIS)

Estrada, F; Navarro, O; Noverola, H; Suárez, J R; Avignon, M

2014-01-01

The half-metallic ferromagnetic double perovskite compound Sr 2 FeMoO 6 is considered as an important material for spintronic applications. It appears to be fundamental to understand the role of electronic parameters controlling the half-metallic ground state. Fe-Mo double perovskites usually present some degree of Fe/Mo disorder which generally increases with doping. In this work, we study the valence states of Fe-Mo cations in the off-stoichiometric system Sr 2 Fe 1+x Mo 1−x O 6 (−1 ≤ x ≤ 1/3) with disorder. Our results for Fe and Mo valence states are obtained using the Green functions and the renormalization perturbation expansion method. The model is based on a correlated electron picture with localized Fe-spins and conduction Mo-electrons interacting with the local spins via a double-exchange-type mechanism

Electronic properties in a two-dimensional disordered electron liquid: Spin-valley interplay

International Nuclear Information System (INIS)

Burmistrov, I. S.; Chtchelkatchev, N. M.

2008-01-01

We report a detailed study of the influence of the spin and valley splittings on such physical observables of the two-dimensional disordered electron liquid as resistivity and spin and valley susceptibilities. We explain qualitatively the nonmonotonic dependence of the resistivity on temperature in the presence of a parallel magnetic field. In the presence of either spin or valley splitting we predict a temperature dependence of the resistivity with two maximum points

Excitations of one-valence-proton, one-valence-neutron nucleus {sup 210}Bi from cold-neutron capture

Energy Technology Data Exchange (ETDEWEB)

Cieplicka-Oryńczak, N. [INFN sezione di Milano, Via Celoria 16, 20133 Milano (Italy); Institute of Nuclear Physics, Polish Academy of Sciences, PL-31342 Kraków (Poland); Fornal, B.; Szpak, B. [Institute of Nuclear Physics, Polish Academy of Sciences, PL-31342 Kraków (Poland); Leoni, S.; Bottoni, S. [INFN sezione di Milano, Via Celoria 16, 20133 Milano (Italy); Università degli Studi di Milano, Via Celoria 16, 20133 Milano (Italy); Bazzacco, D. [Dipartimento di Fisica e Astronomia dell’Università, I-35131 Padova (Italy); INFN Sezione di Padova, I-35131 Padova (Italy); Blanc, A.; Jentschel, M.; Köster, U.; Mutti, P.; Soldner, T. [Institute Laue-Langevin, 6, rue Jules Horowitz, 38042 Grenoble Cedex 9 (France); Bocchi, G. [Università degli Studi di Milano, Via Celoria 16, 20133 Milano (Italy); France, G. de [GANIL, Bd. Becquerel, BP 55027, 14076 CAEN Cedex 05 (France); Simpson, G. [LPSC, Université Joseph Fourier Grenoble 1, CNRS/IN2P3, Institut National Polytechnique de Grenoble, F-38026 Grenoble Cedex (France); Ur, C. [INFN Sezione di Padova, Via F. Marzolo 8, I-35131 Padova (Italy); Urban, W. [Faculty of Physics, University of Warsaw, ul. Hoża 69, 02-681, Warszawa (Poland)

2015-10-15

The low-spin structure of one-proton, one-neutron {sup 210}Bi nucleus was investigated in cold-neutron capture reaction on {sup 209}Bi. The γ-coincidence measurements were performed with use of EXILL array consisted of 16 HPGe detectors. The experimental results were compared to shell-model calculations involving valence particles excitations. The {sup 210}Bi nucleus offers the potential to test the effective proton-neutron interactions because most of the states should arise from the proton-neutron excitations. Additionally, it was discovered that a few states should come from the couplings of valence particles to the 3{sup −} octupole vibration in {sup 208}Pb which provides also the possibility of testing the calculations involving the core excitations.

Theory of electrically controlled resonant tunneling spin devices

Science.gov (United States)

Ting, David Z. -Y.; Cartoixa, Xavier

2004-01-01

We report device concepts that exploit spin-orbit coupling for creating spin polarized current sources using nonmagnetic semiconductor resonant tunneling heterostructures, without external magnetic fields. The resonant interband tunneling psin filter exploits large valence band spin-orbit interaction to provide strong spin selectivity.

Quadrupole moments of high spin states in the trans lead region

International Nuclear Information System (INIS)

Neyens, G.; Hardeman, F.; Nouwen, R.; S'heeren, G.; Van Den Bergh, M.; Cousement, R.

1990-01-01

The last few years, a lot of attention has been paid to the trans lead region. A reason for this has to be found in the fact that 208 Pb is a double magic core: both its proton and neutron shell are closed. This means that all nuclei in the lead region can be described well by the shell model, using a spherical 208 Pb core (spherical symmetric potential) and some valence particles or holes around it. The question is whether this model is also correct for high spin states. In this region, isomers with high angular momenta can only be created by alignment of all the spins of the valence particles and holes. And in some cases, alignment is not enough: core excitations are necessary to build up the large spin value of the isomeric state (e.g. the 63/2-isomer in 211 Rn. This means that a neutron pair from the closed N = 126 shell is broken up and one or both neutrons are excited to a level with higher energy and spin. The alignment of the valence-particle-spins causes an increase of the interactions between the valence particles (holes) on one hand, and between the valence particles (holes) and the hard core on the other hand. The latter interaction can cause a deformation of the core. The two interactions are taken into account in two different models: The SERI model (Spherical shell model with Empirical Residual Interactions) and the DIPM (Deformed Independent Particle Model). This paper reports that the effect of alignment of the spins of the valence particles in an isomeric state has been taken into account in the shell model by using residual interactions between the valence particles. These interactions are introduced in the theory in an empirical way or are calculated. Another model, the DIPM, takes into account the effect of alignment in a natural way: it starts from a deformed core (e.g. an axial symmetric potential) in which the valence particles are moving independently from each other)

Competition between spin, charge, and bond waves in a Peierls-Hubbard model

International Nuclear Information System (INIS)

Venegas, P.A.; Henriquez, C.; Roessler, J.

1996-01-01

We study a one-dimensional extended Peierls-Hubbard model coupled to intracell and intercell phonons for a half-filled band. The calculations are made using the Hartree-Fock and adiabatic approximations for arbitrary temperature. In addition to static spin, charge, and bond density waves, we predict intermediate phases that lack inversion symmetry, and phase transitions that reduce symmetry on increasing temperature. copyright 1996 The American Physical Society

Observation of spin-selective tunneling in SiGe nanocrystals.

Science.gov (United States)

Katsaros, G; Golovach, V N; Spathis, P; Ares, N; Stoffel, M; Fournel, F; Schmidt, O G; Glazman, L I; De Franceschi, S

2011-12-09

Spin-selective tunneling of holes in SiGe nanocrystals contacted by normal-metal leads is reported. The spin selectivity arises from an interplay of the orbital effect of the magnetic field with the strong spin-orbit interaction present in the valence band of the semiconductor. We demonstrate both experimentally and theoretically that spin-selective tunneling in semiconductor nanostructures can be achieved without the use of ferromagnetic contacts. The reported effect, which relies on mixing the light and heavy holes, should be observable in a broad class of quantum-dot systems formed in semiconductors with a degenerate valence band.

3D Spin-Liquid State in an Organic Hyperkagome Lattice of Mott Dimers

Science.gov (United States)

Mizuno, Asato; Shuku, Yoshiaki; Matsushita, Michio M.; Tsuchiizu, Masahisa; Hara, Yuuki; Wada, Nobuo; Shimizu, Yasuhiro; Awaga, Kunio

2017-08-01

We report the first 3D spin liquid state of isotropic organic spins. Structural analysis, and magnetic and heat-capacity measurements were carried out for a chiral organic radical salt, (TBA) 1.5[(-)-NDI -Δ ] (TBA denotes tetrabutylammonium and NDI denotes naphthalene diimide), in which (-)-NDI -Δ forms a K4 structure due to its triangular molecular structure and an intermolecular π -π overlap between the NDI moieties. This lattice was identical to the hyperkagome lattice of S =1 /2 Mott dimers, and should exhibit 3D spin frustration. In fact, even though the high-temperature magnetic susceptibility followed the Curie-Weiss law with a negative Weiss constant of θ =-15 K , the low-temperature magnetic measurements revealed no long-range magnetic ordering down to 70 mK, and suggested the presence of a spin liquid state with a large residual paramagnetism χ0 of 8.5 ×10-6 emu g-1 at the absolute zero temperature. This was supported by the N 14 NMR measurements down to 0.38 K. Further, the low-temperature heat capacities cp down to 68 mK clearly indicated the presence of cp for the spin liquid state, which can be fitted to the power law of T0.62 in the wide temperature range 0.07-4.5 K.

Chemical bond fundamental aspects of chemical bonding

CERN Document Server

Frenking, Gernot

2014-01-01

This is the perfect complement to ""Chemical Bonding - Across the Periodic Table"" by the same editors, who are two of the top scientists working on this topic, each with extensive experience and important connections within the community. The resulting book is a unique overview of the different approaches used for describing a chemical bond, including molecular-orbital based, valence-bond based, ELF, AIM and density-functional based methods. It takes into account the many developments that have taken place in the field over the past few decades due to the rapid advances in quantum chemica

Insights into the Electronic Structure of Ozone and Sulfur Dioxide from Generalized Valence Bond Theory: Addition of Hydrogen Atoms.

Science.gov (United States)

Lindquist, Beth A; Takeshita, Tyler Y; Dunning, Thom H

2016-05-05

Ozone (O3) and sulfur dioxide (SO2) are valence isoelectronic species, yet their properties and reactivities differ dramatically. In particular, O3 is highly reactive, whereas SO2 is chemically relatively stable. In this paper, we investigate serial addition of hydrogen atoms to both the terminal atoms of O3 and SO2 and to the central atom of these species. It is well-known that the terminal atoms of O3 are much more amenable to bond formation than those of SO2. We show that the differences in the electronic structure of the π systems in the parent triatomic species account for the differences in the addition of hydrogen atoms to the terminal atoms of O3 and SO2. Further, we find that the π system in SO2, which is a recoupled pair bond dyad, facilitates the addition of hydrogen atoms to the sulfur atom, resulting in stable HSO2 and H2SO2 species.

/sup 13/C-/sup 13/C spin-spin coupling in structural investigations. VII. Substitution effects and direct carbon-carbon constants of the triple bond in acetyline derivatives

Energy Technology Data Exchange (ETDEWEB)

Krivdin, L.B.; Proidakov, A.G.; Bazhenov, B.N.; Zinchenko, S.V.; Kalabin, G.A.

1989-01-10

The effects of substitution on the direct /sup 13/C-/sup 13/C spin-spin coupling constants of the triple bond were studied in 100 derivatives of acetylene. It was established that these parameters exhibit increased sensitivity to the effect of substituents compared with other types of compounds. The main factor which determines their variation is the electronegativity of the substituting groups, and in individual cases the /pi/-electronic effects are appreciable. The effect of the substituents with an element of the silicon subgroup at the /alpha/ position simultaneously at the triple bond or substituent of the above-mentioned type and a halogen atom.

Theoretical study of relativistic effects in the electronic structure and chemical bonding of UF6

International Nuclear Information System (INIS)

Onoe, Jun; Takeuchi, Kazuo; Sekine, Rika; Nakamatsu, Hirohide; Mukoyama, Takeshi; Adachi, Hirohiko.

1992-01-01

We have performed the relativistic molecular orbital calculation for the ground state of UF 6 , using the discrete-variational Dirac-Slater method (DV-DS), in order to elucidate the relativistic effects in the electronic structure and chemical bonding. Compared with the electronic structure calculated by the non-relativistic Hartree-Fock-Slater (DV-X α )MO method, not only the direct relativistic effects (spin-orbit splitting etc), but also the indirect effect due to the change in screening core potential charge are shown to be important in the MO level structure. From the U-F bond overlap population analysis, we found that the U-F bond formation can be explained only by the DV-DS, not by the DV-X α . The calculated electronic structure in valence energy region (-20-OeV) and excitation energies in UV region are in agreement with experiments. (author)

Gapless Spin Excitations in the Field-Induced Quantum Spin Liquid Phase of alpha-RuCl3

OpenAIRE

Zheng, Jiacheng; Ran, Kejing; Li, Tianrun; Wang, Jinghui; Wang, Pengshuai; Liu, Bin; Liu, Zhengxin; Normand, B.; Wen, Jinsheng; Yu, Weiqiang

2017-01-01

$\\alpha$-RuCl$_3$ is a leading candidate material for theobservation of physics related to the Kitaev quantum spin liquid (QSL). By combined susceptibility, specific-heat, and nuclear-magnetic-resonance measurements, we demonstrate that $\\alpha$-RuCl$_3$ undergoes a quantum phase transition to a QSL in a magnetic field of 7.5 T applied in the $ab$ plane. We show further that this high-field QSL phase has gapless spin excitations over a field range up to 16 T. This highly unconventional result...

Lie algebraic approach to valence bond theory of π-electron systems: a preliminary study of excited states

Science.gov (United States)

Paldus, J.; Li, X.

1992-10-01

Following a brief outline of various developments and exploitations of the unitary group approach (UGA), and its extension referred to as Clifford algebra UGA (CAUGA), in molecular electronic structure calculations, we present a summary of a recently introduced implementation of CAUGA for the valence bond (VB) method based on the Pariser-Parr-Pople (PPP)-type Hamiltonian. The existing applications of this PPP-VB approach have been limited to groundstates of various π-electron systems or, at any rate, to the lowest states of a given multiplicity. In this paper the method is applied to the low-lying excited states of several archetypal models, namely cyclobutadiene and benzene, representing antiaromatic and aromatic systems, hexatriene, representing linear polyenic systems and, finally, naphthalene, representing polyacenes.

Long range order and hydrogen bonding in liquid methanol: A Monte Carlo simulation

Energy Technology Data Exchange (ETDEWEB)

Shilov, I.Y.; Rode, B.M. [Department of Theoretical Chemistry, Institute of General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innrain 52a, A-6020 Innsbruck (Austria); Durov, V.A. [Department of Physical Chemistry, Faculty of Chemistry, Lomonosov Moscow State University, Moscow (Russian Federation)

1999-02-01

A Monte Carlo simulation of liquid methanol was performed in NVT ensemble at 298 K using a cubic simulation box containing 500 molecules. Long-range correlations in the liquid are discussed on the basis of site-site radial distribution functions. Hydrogen bonding and topological structure of the methanol aggregates were evaluated in detail, namely the number of linked molecules, formation of branches and cyclic structures. The necessity of larger simulation boxes for a full structural description and thermodynamic characterization of hydrogen-bonded liquids is clearly established by the results. (Copyright (c) 1999 Elsevier Science B.V., Amsterdam. All rights reserved.)

Large shift and small broadening of Br2 valence band upon dimer formation with H2O: an ab initio study.

Science.gov (United States)

Franklin-Mergarejo, Ricardo; Rubayo-Soneira, Jesus; Halberstadt, Nadine; Ayed, Tahra; Bernal-Uruchurtu, Margarita I; Hernández-Lamoneda, Ramón; Janda, Kenneth C

2011-06-16

Valence electronic excitation spectra are calculated for the H(2)O···Br(2) complex using highly correlated ab initio potentials for both the ground and the valence electronic excited states and a 2-D approximation for vibrational motion. Due to the strong interaction between the O-Br and the Br-Br stretching motions, inclusion of these vibrations is the minimum necessary for the spectrum calculation. A basis set calculation is performed to determine the vibrational wave functions for the ground electronic state and a wave packet simulation is conducted for the nuclear dynamics on the excited state surfaces. The effects of both the spin-orbit interaction and temperature on the spectra are explored. The interaction of Br(2) with a single water molecule induces nearly as large a shift in the spectrum as is observed for an aqueous solution. In contrast, complex formation has a remarkably small effect on the T = 0 K width of the valence bands due to the fast dissociation of the dihalogen bond upon excitation. We therefore conclude that the widths of the spectra in aqueous solution are mostly due to inhomogeneous broadening. © 2011 American Chemical Society

Electronic properties and bonding in Zr Hx thin films investigated by valence-band x-ray photoelectron spectroscopy

Science.gov (United States)

Magnuson, Martin; Schmidt, Susann; Hultman, Lars; Högberg, Hans

2017-11-01

The electronic structure and chemical bonding in reactively magnetron sputtered Zr Hx (x =0.15 , 0.30, 1.16) thin films with oxygen content as low as 0.2 at.% are investigated by 4d valence band, shallow 4p core-level, and 3d core-level x-ray photoelectron spectroscopy. With increasing hydrogen content, we observe significant reduction of the 4d valence states close to the Fermi level as a result of redistribution of intensity toward the H 1s-Zr 4d hybridization region at ˜6 eV below the Fermi level. For low hydrogen content (x =0.15 , 0.30), the films consist of a superposition of hexagonal closest-packed metal (α phase) and understoichiometric δ -Zr Hx (Ca F2 -type structure) phases, while for x =1.16 , the films form single-phase Zr Hx that largely resembles that of stoichiometric δ -Zr H2 phase. We show that the cubic δ -Zr Hx phase is metastable as thin film up to x =1.16 , while for higher H contents the structure is predicted to be tetragonally distorted. For the investigated Zr H1.16 film, we find chemical shifts of 0.68 and 0.51 eV toward higher binding energies for the Zr 4 p3 /2 and 3 d5 /2 peak positions, respectively. Compared to the Zr metal binding energies of 27.26 and 178.87 eV, this signifies a charge transfer from Zr to H atoms. The change in the electronic structure, spectral line shapes, and chemical shifts as a function of hydrogen content is discussed in relation to the charge transfer from Zr to H that affects the conductivity by charge redistribution in the valence band.

Landau Levels of Majorana Fermions in a Spin Liquid.

Science.gov (United States)

Rachel, Stephan; Fritz, Lars; Vojta, Matthias

2016-04-22

Majorana fermions, originally proposed as elementary particles acting as their own antiparticles, can be realized in condensed-matter systems as emergent quasiparticles, a situation often accompanied by topological order. Here we propose a physical system which realizes Landau levels-highly degenerate single-particle states usually resulting from an orbital magnetic field acting on charged particles-for Majorana fermions. This is achieved in a variant of a quantum spin system due to Kitaev which is distorted by triaxial strain. This strained Kitaev model displays a spin-liquid phase with charge-neutral Majorana-fermion excitations whose spectrum corresponds to that of Landau levels, here arising from a tailored pseudomagnetic field. We show that measuring the dynamic spin susceptibility reveals the Landau-level structure by a remarkable mechanism of probe-induced bound-state formation.

Transition from Spin Dewetting to continuous film in spin coating of Liquid Crystal 5CB.

Science.gov (United States)

Dhara, Palash; Bhandaru, Nandini; Das, Anuja; Mukherjee, Rabibrata

2018-05-08

Spin dewetting refers to spontaneous rupture of the dispensed solution layer during spin coating, resulting in isolated but periodic, regular sized domains of the solute and is pre-dominant when the solute concentration (C n ) is very low. In this article we report how the morphology of liquid crystal (LC) 5CB thin films coated on flat and patterned PMMA substrate transform from spin dewetted droplets to continuous films with increase in C n . We further show that within the spin dewetted regime, with gradual increase in the solute concentration, periodicity of the isotropic droplets (λ D ) as well as their mean diameter (d D ), gradually decreases, till the film becomes continuous at a critical concentration (C n *). Interestingly, the trend that λ D reduces with increase in C n is exact opposite to what is observed in thermal/solvent vapor induced dewetting of a thin film. The spin dewetted droplets exhibit transient Radial texture, in contrast to Schlieren texture observed in elongated threads and continuous films of 5CB, which remains in the Nematic phase at room temperature. Finally we show that by casting the film on a grating patterned substrate it becomes possible to align the spin dewetted droplets along the contours substrate patterns.

Evidence for a Field-induced Quantum Spin Liquid in $\\alpha$-RuCl$_3$

OpenAIRE

Baek, S. -H.; Do, S. -H.; Choi, K. -Y.; Kwon, Y. S.; Wolter, A. U. B.; Nishimoto, S.; Brink, Jeroen van den; Büchner, B.

2017-01-01

We report a $^{35}$Cl nuclear magnetic resonance study in the honeycomb lattice, $\\alpha$-RuCl$_3$, a material that has been suggested to potentially realize a Kitaev quantum spin liquid (QSL) ground state. Our results provide direct evidence that $\\alpha$-RuCl$_3$ exhibits a magnetic field-induced QSL. For fields larger than $\\sim 10$ T a spin-gap opens up while resonance lines remain sharp, evidencing that spins are quantum disordered and locally fluctuating. The spin gap increases linearly...

Corporate Bond Liquidity Before and After the Onset of the Subprime Crisis

DEFF Research Database (Denmark)

Dick-Nielsen, Jens; Feldhütter, Peter; Lando, David

2012-01-01

We analyze liquidity components of corporate bond spreads during 2005–2009 using a new robust illiquidity measure. The spread contribution from illiquidity increases dramatically with the onset of the subprime crisis. The increase is slow and persistent for investment grade bonds while the effect...

Current-induced spin transfer torque in ferromagnet-marginal Fermi liquid double tunnel junctions

International Nuclear Information System (INIS)

Mu Haifeng; Zheng Qingrong; Jin Biao; Su Gang

2005-01-01

Current-induced spin transfer torque through a marginal Fermi liquid (MFL) which is connected to two noncollinearly aligned ferromagnets via tunnel junctions is discussed in terms of the nonequilibrium Green function method. It is found that in the absence of the spin-flip scattering, the magnitude of the torque increases with the polarization and the coupling constant λ of the MFL, whose maximum increases with λ linearly, showing that the interactions between electrons tend to enhance the spin torque. When the spin-flip scattering is included, an additional spin torque is induced. It is found that the spin-flip scattering enhances the spin torque and gives rise to a nonlinear angular shift

Spin transport in dangling-bond wires on doped H-passivated Si(100)

International Nuclear Information System (INIS)

Kepenekian, Mikaël; Robles, Roberto; Lorente, Nicolás; Rurali, Riccardo

2014-01-01

New advances in single-atom manipulation are leading to the creation of atomic structures on H-passivated Si surfaces with functionalities important for the development of atomic and molecular based technologies. We perform total-energy and electron-transport calculations to reveal the properties and understand the features of atomic wires crafted by H removal from the surface. The presence of dopants radically change the wire properties. Our calculations show that dopants have a tendency to approach the dangling-bond wires, and in these conditions, transport is enhanced and spin selective. These results have important implications in the development of atomic-scale spintronics showing that boron, and to a lesser extent phosphorous, convert the wires in high-quality spin filters. (paper)

Effect of the valence electron concentration on the bulk modulus and chemical bonding in Ta2AC and Zr2AC (A=Al, Si, and P)

International Nuclear Information System (INIS)

Schneider, Jochen M.; Music, Denis; Sun Zhimei

2005-01-01

We have studied the effect of the valence electron concentration, on the bulk modulus and the chemical bonding in Ta 2 AC and Zr 2 AC (A=Al, Si, and P) by means of ab initio calculations. Our equilibrium volume and the hexagonal ratio (c/a) agree well (within 2.7% and 1.2%, respectively) with previously published experimental data for Ta 2 AlC. The bulk moduli of both Ta 2 AC and Zr 2 AC increase as Al is substituted with Si and P by 13.1% and 20.1%, respectively. This can be understood since the substitution is associated with an increased valence electron concentration, resulting in band filling and an extensive increase in cohesion

Microstructure properties relationship in transient liquid phase diffusion bonds made in MA 758 superalloy

International Nuclear Information System (INIS)

Ekrami, A.

2003-01-01

Transient liquid phase diffusion bonding procedure was used to join an ODS Ma 758 superalloy in two conditions, wrought fine grains, and recrystallised grains. An Ni-Cr-B-Si alloy was used as an interlayer. Bonding was carried out at 1100 d ig C for bonding hold times of 15,30, and 60 minutes under vacuum of 6x10 -4 torr. Bonded samples were homogenized at 1360 d ig C for one hour and then cooled with a rate of 15 d ig C /min. Shear and fatigue strengths of bonds were determined. The results showed that there is no effect of bonding hold times on shear strength after bonding hold time of 30 minutes. At a given bonding hold time, the shear strength of bonds made in the recrystallized condition was greater than the shear strength of bonds made in the fine grain condition. The same was true for fatigue strength at a given cycle to fracture. Transient liquid phase bonding was also carried out under pressure of 0.1 Mpa under the same temperature and bonding hold time for fine grain material. Microstructure studies of bonds made under pressure showed no effects of pressure on bond region grain size. Shear tests results also demonstrate little effects of pressure on shear strength of bonds

Analytical recursive method to ascertain multisite entanglement in doped quantum spin ladders

Science.gov (United States)

Roy, Sudipto Singha; Dhar, Himadri Shekhar; Rakshit, Debraj; SenDe, Aditi; Sen, Ujjwal

2017-08-01

We formulate an analytical recursive method to generate the wave function of doped short-range resonating valence bond (RVB) states as a tool to efficiently estimate multisite entanglement as well as other physical quantities in doped quantum spin ladders. We prove that doped RVB ladder states are always genuine multipartite entangled. Importantly, our results show that within specific doping concentration and model parameter regimes, the doped RVB state essentially characterizes the trends of genuine multiparty entanglement in the exact ground states of the Hubbard model with large on-site interactions, in the limit that yields the t -J Hamiltonian.

Spectroscopy of 211Rn approaching the valence limit

International Nuclear Information System (INIS)

Davidson, P.M.; Dracoulis, G.D.; Byrne, A.P.; Kibedi, T.; Fabricus, B.; Baxter, A.M.; Stuchbery, A.E.; Poletti, A.R.; Schiffer, K.J.

1993-01-01

High-spin states in 211 Rn were populated using the reaction 198 Pt( 18 O, 5n) at 96 MeV. Their decay was studied using γ-ray and electron spectroscopy. The known level scheme is extended up to a spin of greater than 69/2 and many non-yrast states are added. Semi-empirical shell-model calculations and the properties of related states in 210 Rn and 212 Rn are used to assign configurations to some of the non-yrast states. The properties of the high-spin states observed are compared to the predictions of the multi-particle octupole-coupling model and the semi-empirical shell model. The maximum reasonable spin available from the valence particles and holes in 77/2 and states are observed to near this limit. (orig.)

Orbital occupancy evolution across spin- and charge-ordering transitions in YBaFe2O5

Science.gov (United States)

Lindén, J.; Lindroos, F.; Karen, P.

2017-08-01

Thermal evolution of the Fe2+-Fe3+ valence mixing in YBaFe2O5 is investigated using Mössbauer spectroscopy. In this high-spin double-cell perovskite, the d6 and d5 Fe states differ by the single minority-spin electron which then controls all the spin- and charge-ordering transitions. Orbital occupancies can be extracted from the spectra in terms of the dxz , dz2 and either dx2-y2 (Main Article) or dxy (Supplement) populations of this electron upon conserving its angular momentum. At low temperatures, the minority-spin electrons fill up the ordered dxz orbitals of Fe2+, in agreement with the considerable orthorhombic distortion of the structure. Heating through the Verwey transition supplies 93% of the mixing entropy, at which point the predominantly mixing electron occupies mainly the dx2-y2 /dxy orbitals weakly bonding the two Fe atoms that face each other across the bases of their coordination pyramids. This might stabilize a weak coulombic checkerboard order suggested by McQueeney et alii in Phys. Rev. B 87(2013)045127. When the remaining 7% of entropy is supplied at a subsequent transition, the mixing electron couples the two Fe atoms predominantly via their dz2 orbitals. The valence mixing concerns more than 95% of the Fe atoms present in the crystalline solid; the rest is semi-quantitatively interpreted as domain walls and antiphase boundaries formed upon cooling through the Néel and Verwey-transition temperatures, respectively.

Structural and magnetic properties of Ba2LuMoO6: a valence bond glass.

Science.gov (United States)

Coomer, Fiona C; Cussen, Edmund J

2013-02-27

We report here the synthesis of the site ordered double perovskite Ba(2)LuMoO(6). Rietveld refinement of room temperature powder x-ray diffraction measurements indicates that it crystallizes in the cubic space group Fm3m, with a = 8.3265(1) Å. Powder neutron diffraction data indicate that, unusually, this cubic symmetry is maintained down to 2 K, with [Formula: see text], Mo(5+) ions situated on the frustrated face-centred cubic lattice. Despite dc-susceptibility measurements showing Curie-Weiss behaviour with strong antiferromagnetic interactions at T ≥ 200 K, there is no evidence of long range magnetic ordering at 2 K. At T ≤ 50 K, susceptibility measurements indicate a loss in moment to ∼18% of the expected value, and there is a corresponding loss in the magnitude of the magnetic exchange. The structural and magnetic properties of this compound are compared with the related compound Ba(2)YMoO(6), which is a valence bond glass.

Quasi-continuous transition from a Fermi liquid to a spin liquid in κ-(ET)2Cu2(CN)3.

Science.gov (United States)

Furukawa, Tetsuya; Kobashi, Kazuhiko; Kurosaki, Yosuke; Miyagawa, Kazuya; Kanoda, Kazushi

2018-01-22

The Mott metal-insulator transition-a manifestation of Coulomb interactions among electrons-is known as a discontinuous transition. Recent theoretical studies, however, suggest that the transition is continuous if the Mott insulator carries a spin liquid with a spinon Fermi surface. Here, we demonstrate the case of a quasi-continuous Mott transition from a Fermi liquid to a spin liquid in an organic triangular-lattice system κ-(ET) 2 Cu 2 (CN) 3 . Transport experiments performed under fine pressure tuning have found that as the Mott transition is approached, the Fermi liquid coherence temperature continuously falls to the scale of kelvins, with a divergent quasi-particle decay rate on the metal side, and the charge gap continuously closes on the insulator side. A Clausius-Clapeyron analysis provides thermodynamic evidence for the extremely weak first-order nature of the transition. These results provide additional support for the existence of a spinon Fermi surface, which becomes an electron Fermi surface when charges are delocalized.

Electronic structure effects in liquid water studied by photoelectron spectroscopy and density functional theory

Energy Technology Data Exchange (ETDEWEB)

Nordlund, Dennis; Odelius, Michael; Bluhm, Hendrik; Ogasawara, Hirohito; Pettersson, Lars G.M.; Nilsson, Anders

2008-04-29

We present valence photoelectron emission spectra of liquid water in comparison with gas-phase water, ice close to the melting point, low temperature amorphous and crystalline ice. All aggregation states have major electronic structure changes relative to the free molecule, with rehybridization and development of bonding and anti-bonding states accompanying the hydrogen bond formation. Sensitivity to the local structural order, most prominent in the shape and splitting of the occupied 3a{sub 1} orbital, is understood from the electronic structure averaging over various geometrical structures, and reflects the local nature of the orbital interaction.

Computations of the chirality-sensitive effect induced by an antisymmetric indirect spin–spin coupling

Science.gov (United States)

Garbacz, Piotr

2018-05-01

Results of quantum mechanical computations of the antisymmetric part of the indirect spin-spin coupling tensor, ?, performed using the coupled-cluster method, the second-order polarisation propagator approximation, and the density functional theory for 25 molecules and nearly 100 spin-spin couplings are reported. These results are used for an estimation of the magnitude of the recently proposed liquid-state nuclear magnetic resonance chirality-sensitive effect, which allows to determine the molecular chirality directly, i.e. without the need for the application of any chiral agent. The following were found: (i) the antisymmetry J⋆ is usually larger for the coupling between spins separated by two chemical bonds in comparison with the coupling through one bond, (ii) promising samples are those which contain fluorine, and (iii) the antisymmetry of the spin-spin coupling tensor is of the order of a few hertz for commercially available chemical compounds. Therefore, the relevant property of the experiment, the pseudoscalar Jc, for them is of the order of 1 nHz m/V.

Structure and Magnetic Properties of a Mixed-Valence Heptanuclear Manganese Cluster.

Science.gov (United States)

Abbati, Gian Luca; Cornia, Andrea; Fabretti, Antonio C.; Caneschi, Andrea; Gatteschi, Dante

1998-07-27

Two novel polynuclear manganese(II,III) complexes have been synthesized by exploiting controlled methanolysis. A one-pot reaction of MnCl(2), NaOMe, dibenzoylmethane (Hdbm), and O(2) in anhydrous methanol, followed by recrystallization from MeOH/CHCl(3) mixtures, afforded the alkoxomanganese complexes [Mn(7)(OMe)(12)(dbm)(6)].CHCl(3).14MeOH (2) and [Mn(2)(OMe)(2)(dbm)(4)] (3). Complex 2 crystallizes in trigonal space group R&thremacr; with a = 14.439(2) Å, alpha = 86.34(1) degrees, and Z = 1. Complex 3 crystallizes in triclinic space group P&onemacr; with a = 9.612(1) Å, b = 10.740(1) Å, c = 13.168(1) Å, alpha = 80.39(1) degrees, beta = 87.66(1) degrees, gamma = 83.57(1) degrees, and Z = 1. The solid-state structure of 2 comprises a [Mn(6)(OMe)(12)(dbm)(6)] "crown" with crystallographically imposed 6-fold symmetry plus a central manganese ion. The layered Mn/O core mimics a fragment of the manganese oxide mineral lithiophorite. Conductivity measurements confirmed the nonionic character of 2 and suggested a mixed-valence Mn(II)(3)Mn(III)(4) formulation. The metrical parameters of the core were analyzed with the aid of bond-valence sum calculations. The central ion is essentially a valence-trapped Mn(II) ion, whereas the average Mn-O distances for the manganese ions of the "crown" are consistent with the presence of two Mn(II) and four Mn(III) ions. However, (1)H NMR spectra in solution strongly support valence localization and suggest that the observed solid-state structure may be a result of static disorder effects. Magnetic susceptibility vs T and magnetization vs field data at low temperature are consistent with an S = (17)/(2) ground state. Complex 3 is a symmetric alkoxo-bridged dimer. The two high-spin Mn(III) ions are antiferromagnetically coupled with J = 0.28(4) cm(-)(1), g = 1.983(2), and D = -2.5(4) cm(-)(1).

Effect of temperature on the valency bands of HDO in water in the liquid and solid states. Effects on the analysis of heavy water using infra-red absorption; Effet de temperature sur les bandes de valence de HDO dans l'eau a l'etat liquide et a l'etat solide - consequences pour l'analyse de l'eau lourde par absorption infra-rouge

Energy Technology Data Exchange (ETDEWEB)

Ceccaldi, M [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

1964-07-01

After, a description of the technique used, a qualitative examination is made of the influence of the temperature on the {nu}{sub OH}(3,400 cm{sup -1}) and {nu}{sub OD} (2,500 cm{sup -1}) valence bands of HDO in the liquid state and then during the passage to the solid state. Quantitative examination with two cells of different thickness makes it possible to define the influence of temperature on the residual absorption of the pure liquid (D{sub 2}O or H{sub 2}O and on the valency bands ({nu}{sub OH} and {nu}{sub OD} respectively). It is found that a similar change occurs in the two bands but that the changes in the background are very different. During the passage from the liquid to the solid state the shape of the bands varies considerably but little change occurs in the total intensity. It has been possible to express these results in a simple form which is directly applicable to analytical problems. (authors) [French] Apres un rappel de la technique utilisee, on examine qualitativement l'influence de la temperature sur les bandes de valence {nu}{sub OH} (3400 cm{sup -1}) et {nu}{sub OD} (2500 cm{sup -1}) de HDO a l'etat liquide puis le passage a l'etat solide. L'examen quantitatif, avec deux cuves d'epaisseurs differentes, permet de preciser l'influence de la temperature sur l'absorption residuelle du liquide pur (D{sub 2}O ou H{sub 2}O) et sur les bandes de valence ( {nu}{sub OH} et {nu}{sub OD} respectivement). On constate une evolution parallele de ces bandes mais un comportement tres different du fond continu. Lors du passage de l'etat liquide a l'etat solide, la forme des bandes varie considerablement mais non l'intensite totale. On a pu formuler ces resultats sous une forme simple applicable directement aux problemes analytiques. (auteurs)

Control of the spin polarization of photoelectrons/photoions using short laser pulses

International Nuclear Information System (INIS)

Nakajima, Takashi

2004-01-01

We present a generic pump-probe scheme to control spin polarization of photoelectrons/photoions by short laser pulses. By coherently exciting fine structure manifolds of a multi-valence-electron system by the pump laser, a superposition of fine structure states is created. Since each fine structure state can be further decomposed into a superposition of various spin states of valence electrons, each spin component evolves differently in time. This means that varying the time delay between the pump and probe lasers leads to the control of spin states. Specific theoretical results are presented for two-valence-electron atoms, in particular for Mg, which demonstrate that not only the degree of spin polarization but also its sign can be manipulated through time delay. Since the underline physics is rather general and transparent, the presented idea may be potentially applied to nanostructures such as quantum wells and quantum dots

银行间债券市场流动性研究%The Research of Liquidity of Bond Market between Banks

Institute of Scientific and Technical Information of China (English)

朱世武; 许凯

2004-01-01

According to the financial market microstructure theory, this paper uses bid-ask spread of bilateral quotes to measure the treasury bond liquidity, and conducts an empirical study on the weekly patterns of the Interbank Bond Market liquidity and determinants that affect treasury bond liquidity. The empirical study finds that there is no significant difference among the treasury market liquidity at different time. In addition, the factors that affect the treasury bond liquidity include trade size, transaction price, risk( volatility of quotes), maturity and issue size.

CFD Modelling of the Effects of Operating Parameters on the Spreading of Liquids on a Spinning Disc

Directory of Open Access Journals (Sweden)

Y. Pan

2014-03-01

Full Text Available A novel dry slag granulation process based on a spinning disc is being developed by CSIRO. This process utilises centrifugal force to break up molten slag into droplets, which are then quenched into solidified granules by a flow of cold air. In this process the sensible heat of slag is recovered as hot air. In the present work, a previously developed steady-state, two-dimensional and multiphase CFD model was applied to perform parametric numerical experiments to investigate the effects of a number of parameters on the liquid film thickness at the disc edge, which included liquid mass feeding (pouring rate, disc spinning speed, disc radius, liquid viscosity, density and surface tension. The modelling results were compared with experimental data and were found to be in good agreement. To reduce the number of simulations needed, Box and Behnken's fractional factorial design of numerical experiment was adopted. Furthermore, in order for the modelling results to be applicable to atomisation of different liquids using spinning discs of different sizes, a dimensionless correlation was developed based on dimensional analysis of the numerical simulation data. The modelling results indicate that the liquid film thickness can be significantly influenced by the disc radius and spinning speed, the liquid mass feeding rate, viscosity and density, whereas the liquid surface tension has a negligible effect.

AVE bond index in the H-bond of the Watson-Crick pairs

International Nuclear Information System (INIS)

Giambiagi, M.; Giambiagi, M.S. de; Barroso Filho, W.

1981-01-01

The normal Watson-Crick base pairs are treated as super-molecules. The properties of the electronic distribution along the N-H...Y bonds are studied in an all-valence-electrons calculation, through a bond index formula devised for non-orthogonal basis. Eletronic density diagrams of the adenine-uracil base pair are analysed. (Auhor) [pt

Spectroscopy of 211Rn approaching the valence limit

International Nuclear Information System (INIS)

Davidson, P.M.; Dracoulis, G.D.; Kibedi, T.; Fabricius, B.; Baxter, A.M.; Stuchbery, A.E.; Poletti, A.R.; Schiffer, K.J.

1993-02-01

High spin states in 211 Rn were populated using the reaction 198 Pt( 18 O,5n) at 96 MeV. The decay was studied using γ-ray and electron spectroscopy. The known level scheme is extended up to a spin of greater than 69/2 and many non-yrast states are added. Semi-empirical shell model calculations and the properties of related states in 210 Rn and 212 Rn are used to assign configurations to some of the non-yrast states. The properties of the high spin states observed are compared to the predictions of the Multi-Particle Octupole Coupling model and the semi-empirical shell model. The maximum reasonable spin available from the valence particles and holes is 77/2 and states are observed to near this limit. 12 refs., 4 tabs., 8 figs

A spin-liquid with pinch-line singularities on the pyrochlore lattice.

Science.gov (United States)

Benton, Owen; Jaubert, L D C; Yan, Han; Shannon, Nic

2016-05-26

The mathematics of gauge theories lies behind many of the most profound advances in physics in the past 200 years, from Maxwell's theory of electromagnetism to Einstein's theory of general relativity. More recently it has become clear that gauge theories also emerge in condensed matter, a prime example being the spin-ice materials which host an emergent electromagnetic gauge field. In spin-ice, the underlying gauge structure is revealed by the presence of pinch-point singularities in neutron-scattering measurements. Here we report the discovery of a spin-liquid where the low-temperature physics is naturally described by the fluctuations of a tensor field with a continuous gauge freedom. This gauge structure underpins an unusual form of spin correlations, giving rise to pinch-line singularities: line-like analogues of the pinch points observed in spin-ice. Remarkably, these features may already have been observed in the pyrochlore material Tb2Ti2O7.

Development of hard X-ray photoelectron SPLEED-based spectrometer applicable for probing of buried magnetic layer valence states

Energy Technology Data Exchange (ETDEWEB)

Kozina, Xeniya, E-mail: kozina@uni-mainz.de [Japan Synchrotron Radiation Research Institute, SPring-8, Hyogo 679-5198 (Japan); Ikenaga, Eiji [Japan Synchrotron Radiation Research Institute, SPring-8, Hyogo 679-5198 (Japan); Viol Barbosa, Carlos Eduardo; Ouardi, Siham; Karel, Julie [Max-Planck-Institut für Chemische Physik fester Stoffe, 01187 Dresden (Germany); Yamamoto, Masafumi [Division of Electronics for Informatics, Hokkaido University, Sapporo 060-0814 (Japan); Kobayashi, Keisuke [Japan Atomic Energy Agency, SPring-8, Hyogo 679-5148 (Japan); Elmers, Hans Joachim; Schönhense, Gerd [Institut für Physik, Johannes Gutenberg – Universität, 55099 Mainz (Germany); Felser, Claudia [Max-Planck-Institut für Chemische Physik fester Stoffe, 01187 Dresden (Germany)

2016-08-15

Highlights: • A high-voltage compatible spin-HAXPES detector based on SPLEED from W(001) has been developed. • Magnetic properties of a TMR device were studied by core-level photoemission on the Fe 2p{sub 3/2} states. • The developed instrument enabled probing of buried layers in the region of the valence states. - Abstract: A novel design of high-voltage compatible polarimeter for spin-resolved hard X-ray photoelectron spectroscopy (Spin-HAXPES) went into operation at beamline BL09XU of SPring-8 in Hyogo, Japan. The detector is based on the well-established principle of electron diffraction from a W(001) single-crystal at a scattering energy of 103.5 eV. It's special feature is that it can be operated at a high negative bias potential up to 10 kV, necessary to access the HAXPES range. The polarimeter is operated behind a large hemispherical analyzer (Scienta R-4000). It was optimized for high transmission of the transfer optics. A delay-line detector (20 mm dia.) is positioned at the exit plane of the analyzer enabling conventional multichannel intensity spectroscopy simultaneously with single-channel spin analysis. The performance of the combined setup is demonstrated by the spin-resolved data for the valence-region of a FeCo functional layer of a tunneling device, buried beneath 3 nm of oxidic material. The well-structured spin polarization spectrum validates Spin-HAXPES in the valence energy range as powerful method for bulk electronic structure analysis. The spin polarization spectrum exhibits a rich structure, originating from clearly discernible transitions in the majority and minority partial spin spectra.

Gapless Spin Excitations in the Field-Induced Quantum Spin Liquid Phase of α-RuCl_{3}.

Science.gov (United States)

Zheng, Jiacheng; Ran, Kejing; Li, Tianrun; Wang, Jinghui; Wang, Pengshuai; Liu, Bin; Liu, Zheng-Xin; Normand, B; Wen, Jinsheng; Yu, Weiqiang

2017-12-01

α-RuCl_{3} is a leading candidate material for the observation of physics related to the Kitaev quantum spin liquid (QSL). By combined susceptibility, specific-heat, and nuclear-magnetic-resonance measurements, we demonstrate that α-RuCl_{3} undergoes a quantum phase transition to a QSL in a magnetic field of 7.5 T applied in the ab plane. We show further that this high-field QSL phase has gapless spin excitations over a field range up to 16 T. This highly unconventional result, unknown in either Heisenberg or Kitaev magnets, offers insight essential to establishing the physics of α-RuCl_{3}.

Gapless Spin Excitations in the Field-Induced Quantum Spin Liquid Phase of α -RuCl3

Science.gov (United States)

Zheng, Jiacheng; Ran, Kejing; Li, Tianrun; Wang, Jinghui; Wang, Pengshuai; Liu, Bin; Liu, Zheng-Xin; Normand, B.; Wen, Jinsheng; Yu, Weiqiang

2017-12-01

α -RuCl3 is a leading candidate material for the observation of physics related to the Kitaev quantum spin liquid (QSL). By combined susceptibility, specific-heat, and nuclear-magnetic-resonance measurements, we demonstrate that α -RuCl3 undergoes a quantum phase transition to a QSL in a magnetic field of 7.5 T applied in the a b plane. We show further that this high-field QSL phase has gapless spin excitations over a field range up to 16 T. This highly unconventional result, unknown in either Heisenberg or Kitaev magnets, offers insight essential to establishing the physics of α -RuCl3 .

Liquid coated melt-spun Nd-Fe-B powders for bonded magnets

Science.gov (United States)

Li, D.; Gaiffi, S.; Kirk, D.; Young, K.; Herchenroeder, J.; Berwald, T.

1999-04-01

The liquid coating (LC) has been employed to apply epoxy and lubricant over the surface of rapidly solidified Nd-Fe-B powder particles. The LC led to an improvement of physical and magnetic properties for the powders and magnets compared to the dry blending and the encapsulation methods. The LC powders have excellent flowability and can be used for bonded magnets requiring very close tolerances; further bonded magnets made using this powder posses higher strength.

Valence fluctuations between two magnetic configurations

International Nuclear Information System (INIS)

Mazzaferro, J.O.

1982-01-01

The subject of this work is the study of a microscopic model which describes TmSe through its most important feature, i.e.: the valence fluctuations between two magnetic configurations. Chapter I is a general review of the most important physical properties of rare-earth systems with intermediate valence (I.V.) and a general description of experimental results and theoretical models on Tm compounds. In Chapter II the Hamiltonian model is discussed and the loss of rotational invariance is also analyzed. Chapter III is devoted to the study of non-stoichiometric Tsub(x)Se compounds. It is shown that these compounds can be considered as a mixture of TmSe (I.V. system) and Tm 3+ 0.87Se. Chapter IV is devoted to the calculation of spin-and charge susceptibilities. The results obtained permit to explain the essential features of the neutron scattering spectrum in TmSe. In Chapter V, an exactly solvable periodic Hamiltonian is presented. From the experimental results, some fundamental features are deduced to describe TmSe as an intermediate valence system whose two accessible ionic configurations are magnetic (degenerated fundamental state). (M.E.L) [es

Spin trapping of cyanoalkyl radicals in the liquid phase γ radiolysis of nitriles

International Nuclear Information System (INIS)

Mao, S.W.; Kevan, L.

1976-01-01

The following radicals have been identified in the liquid phase γ radiolysis of several nitriles by spin trapping with phenyl tert-butyl nitrone: CH 2 CN in acetonitrile, H and CH 3 CHCN(question) in propionitrile, CH(CN) 2 in malononitrile, and H, CN, and CH 2 CH 2 CN in succinonitrile. γ proton splittings are observed for the CH 2 CN and CH(CH) 2 spin adducts. The results are discussed in comparison with solid phase radiolysis data and with alkyl radical spin adduct splittings

Hydrogen bonding in protic ionic liquids: structural correlations, vibrational spectroscopy, and rotational dynamics of liquid ethylammonium nitrate

Science.gov (United States)

Zentel, Tobias; Overbeck, Viviane; Michalik, Dirk; Kühn, Oliver; Ludwig, Ralf

2018-02-01

The properties of the hydrogen bonds in ethylammonium nitrate (EAN) are analyzed by using molecular dynamics simulations and infrared as well as nuclear magnetic resonance experiments. EAN features a flexible three-dimensional network of hydrogen bonds with moderate strengths, which makes it distinct from related triethylammonium-based ionic liquids. First, the network’s flexibility is manifested in a not very pronounced correlation of the hydrogen bond geometries, which is caused by rapid interchanges of bonding partners. The large flexibility of the network also leads to a substantial broadening of the mid-IR absorption band, with the contributions due to N-H stretching motions ranging from 2800 to 3250 cm-1. Finally, the different dynamics are also seen in the rotational correlation of the N-H bond vector, where a correlation time as short as 16.1 ps is observed.

Liquid phase solvent bonding of plastic microfluidic devices assisted by retention grooves.

Science.gov (United States)

Wan, Alwin M D; Sadri, Amir; Young, Edmond W K

2015-01-01

We report a novel method for achieving consistent liquid phase solvent bonding of plastic microfluidic devices via the use of retention grooves at the bonding interface. The grooves are patterned during the regular microfabrication process, and can be placed at the periphery of a device, or surrounding microfluidic features with open ports, where they effectively mitigate solvent evaporation, and thus substantially reduce poor bond coverage. This method is broadly applicable to a variety of plastics and solvents, and produces devices with high bond quality (i.e., coverage, strength, and microfeature fidelity) that are suitable for studies in physics, chemistry, and cell biology at the microscale.

Clustering of low-valence particles: structure and kinetics.

Science.gov (United States)

Markova, Olga; Alberts, Jonathan; Munro, Edwin; Lenne, Pierre-François

2014-08-01

We compute the structure and kinetics of two systems of low-valence particles with three or six freely oriented bonds in two dimensions. The structure of clusters formed by trivalent particles is complex with loops and holes, while hexavalent particles self-organize into regular and compact structures. We identify the elementary structures which compose the clusters of trivalent particles. At initial stages of clustering, the clusters of trivalent particles grow with a power-law time dependence. Yet at longer times fusion and fission of clusters equilibrates and clusters form a heterogeneous phase with polydispersed sizes. These results emphasize the role of valence in the kinetics and stability of finite-size clusters.

Unusual Thermal Hall Effect in a Kitaev Spin Liquid Candidate α -RuCl3

Science.gov (United States)

Kasahara, Y.; Sugii, K.; Ohnishi, T.; Shimozawa, M.; Yamashita, M.; Kurita, N.; Tanaka, H.; Nasu, J.; Motome, Y.; Shibauchi, T.; Matsuda, Y.

2018-05-01

The Kitaev quantum spin liquid displays the fractionalization of quantum spins into Majorana fermions. The emergent Majorana edge current is predicted to manifest itself in the form of a finite thermal Hall effect, a feature commonly discussed in topological superconductors. Here we report on thermal Hall conductivity κx y measurements in α -RuCl3 , a candidate Kitaev magnet with the two-dimensional honeycomb lattice. In a spin-liquid (Kitaev paramagnetic) state below the temperature characterized by the Kitaev interaction JK/kB˜80 K , positive κx y develops gradually upon cooling, demonstrating the presence of highly unusual itinerant excitations. Although the zero-temperature property is masked by the magnetic ordering at TN=7 K , the sign, magnitude, and T dependence of κx y/T at intermediate temperatures follows the predicted trend of the itinerant Majorana excitations.

Spin-resolved x-ray photoemission studies of ferromagnetic metals

International Nuclear Information System (INIS)

Klebanoff, L.E.

1996-01-01

Recent spin-resolved x-ray photoelectron spectroscopy (SRXPS) studies of ferromagnetic metals are reviewed. SRXPS studies of metallic Fe, Co, Co 66 Fe 4 Ni 1 B 14 Si 15 , and Ni demonstrate that core-level photoemission, and the itinerant electron response to core-hole creation, are highly spin-dependent. The exchange splitting of the Fe 2p 3/2 level is found to be 0.48±0.05 eV. Lifetime broadening results for the Fe 2p 3/2 N↑ (majority spin) and N↓ (minority spin) components indicate conservation of spin in core-hole filling processes involving the valence band. SRXPS study of the Fe 2p 3/2 peak asymmetry α reveals a dependence of electron endash hole excitation on the spin of the core hole. Spin analysis of the Fe 3s XPS line shape shows it to be a three-component spectrum, rather than the two-component line shape assumed previously. A photon energy dependence of one of the Fe 3s components explains disagreement among previous Fe 3s XPS results. Comparisons of SRXPS from Co metal and Co 66 Fe 4 Ni 1 B 14 Si 15 directly demonstrate the effect of a reduced atomic magnetic moment on the spin dependence of core-level XPS. The behavior of lifetime broadenings for the N↑ and N↓ Co 2p 3/2 components show that the reduced Co magnetic moment found in the Co 66 Fe 4 Ni 1 B 14 Si 15 amorphous glass is due to the transfer of ↑-spin valence electron density to the ↓-spin valence band upon glass formation. SRXPS also allows investigation of spin-dependent core-hole screening processes and satellite production, as demonstrated in SRXPS studies of ferromagnetic Ni. Future directions of SRXPS are also explored. copyright 1996 American Vacuum Society

Limits to Arbitrage in Sovereign Bonds Price and Liquidity Discovery in High Frequency Quote Driven Markets

DEFF Research Database (Denmark)

Pelizzon, Loriana; Subrahmanyam, Marti G.; Tomio, Davide

The progressively stronger linkages across markets, due to faster access to information and trade execution, cause market liquidity to be rapidly transmitted across markets. In contrast to the resultant commonality of liquidity across markets that are affected by common market-wide factors...... between markets, and liquidity discovery, the transmission of liquidity shocks, through changes in the quotes posted by market makers and the reactions of arbitrageurs. Our analysis is in the context of the Italian sovereign bond cash and future markets, during the recent Euro-zone sovereign bond crisis...... discovery, the cash market leads the futures market in liquidity discovery, i.e., the willingness of the market makers to trade (measured by market depth as the key liquidity measure). More specifically, the liquidity in the cash market also has a significant impact on the changes in the basis (and...

Spin liquid in a single crystal of the frustrated diamond lattice antiferromagnet CoAl2O4

DEFF Research Database (Denmark)

Zaharko, O.; Christensen, Niels Bech; Cervellino, A.

2011-01-01

at the q = 0 positions are broad and their line shapes have strong Lorentzian contributions. Additionally, the peaks are connected by weak diffuse streaks oriented along the directions. The observed short-range magnetic correlations are explained within the spiral spin-liquid model. The specific...... shape of the energy landscape of the system, with an extremely flat energy minimum around q = 0 and many low-lying excited spiral states with q = , results in thermal population of this manifold at finite temperatures. The agreement between the experimental results and the spiral spin-liquid model...... is only qualitative, indicating that microstructure effects might be important to achieve quantitative agreement. Application of a magnetic field significantly perturbs the spiral spin-liquid correlations. The magnetic peaks remain broad but acquire more Gaussian line shapes and increase in intensity...

Valence band structure of binary chalcogenide vitreous semiconductors by high-resolution XPS

International Nuclear Information System (INIS)

Kozyukhin, S.; Golovchak, R.; Kovalskiy, A.; Shpotyuk, O.; Jain, H.

2011-01-01

High-resolution X-ray photoelectron spectroscopy (XPS) is used to study regularities in the formation of valence band electronic structure in binary As x Se 100−x , As x S 100−x , Ge x Se 100−x and Ge x S 100−x chalcogenide vitreous semiconductors. It is shown that the highest occupied energetic states in the valence band of these materials are formed by lone pair electrons of chalcogen atoms, which play dominant role in the formation of valence band electronic structure of chalcogen-rich glasses. A well-expressed contribution from chalcogen bonding p electrons and more deep s orbitals are also recorded in the experimental valence band XPS spectra. Compositional dependences of the observed bands are qualitatively analyzed from structural and compositional points of view.

Valence band structure of binary chalcogenide vitreous semiconductors by high-resolution XPS

Energy Technology Data Exchange (ETDEWEB)

Kozyukhin, S., E-mail: sergkoz@igic.ras.ru [Russian Academy of Science, Institute of General and Inorganic Chemistry (Russian Federation); Golovchak, R. [Lviv Scientific Research Institute of Materials of SRC ' Carat' (Ukraine); Kovalskiy, A. [Lehigh University, Department of Materials Science and Engineering (United States); Shpotyuk, O. [Lviv Scientific Research Institute of Materials of SRC ' Carat' (Ukraine); Jain, H. [Lehigh University, Department of Materials Science and Engineering (United States)

2011-04-15

High-resolution X-ray photoelectron spectroscopy (XPS) is used to study regularities in the formation of valence band electronic structure in binary As{sub x}Se{sub 100-x}, As{sub x}S{sub 100-x}, Ge{sub x}Se{sub 100-x} and Ge{sub x}S{sub 100-x} chalcogenide vitreous semiconductors. It is shown that the highest occupied energetic states in the valence band of these materials are formed by lone pair electrons of chalcogen atoms, which play dominant role in the formation of valence band electronic structure of chalcogen-rich glasses. A well-expressed contribution from chalcogen bonding p electrons and more deep s orbitals are also recorded in the experimental valence band XPS spectra. Compositional dependences of the observed bands are qualitatively analyzed from structural and compositional points of view.

Theory of the orthogonal dimer Heisenberg spin model for SrCu sub 2 (BO sub 3) sub 2

CERN Document Server

Miyahara, S

2003-01-01

The magnetic properties of SrCu sub 2 (BO sub 3) sub 2 are reviewed from a theoretical point of view. SrCu sub 2 (BO sub 3) sub 2 is a new two-dimensional spin gap system and its magnetic properties are well described by a spin-1/2 antiferromagnetic Heisenberg model of the orthogonal dimer lattice. The model has a dimer singlet ground state whose exactness was proven by Shastry and Sutherland for a topologically equivalent model more than 20 years ago. The exactness of the ground state is maintained even if interlayer couplings are introduced for SrCu sub 2 (BO sub 3) sub 2. In the two-dimensional model, quantum phase transitions take place between different ground states for which three phases are expected: a gapped dimer singlet state, a plaquette resonating valence bond state and a gapless magnetic ordered state. Analysis of the experimental data shows that the dimer singlet ground state is realized in SrCu sub 2 (BO sub 3) sub 2. The orthogonality of the dimer bonds, which is the underlying symmetry of th...

Rotational bands terminating at maximal spin in the valence space

Energy Technology Data Exchange (ETDEWEB)

Ragnarsson, I.; Afanasjev, A.V. [Lund Institute of Technology (Sweden)

1996-12-31

For nuclei with mass A {le} 120, the spin available in {open_quotes}normal deformation configurations{close_quotes} is experimentally accessible with present detector systems. Of special interest are the nuclei which show collective features at low or medium-high spin and where the corresponding rotational bands with increasing spin can be followed in a continuous way to or close to a non-collective terminating state. Some specific features in this context are discussed for nuclei in the A = 80 region and for {sup 117,118}Xe.

Structural transition in Mo{sub 3}Sb{sub 7} probed by muon spin relaxation

Energy Technology Data Exchange (ETDEWEB)

Tabata, Y. [Department of Materials Science and Engineering, Kyoto University, Kyoto 606-8501 (Japan); Koyama, T.; Kohara, T. [Graduate School of Material Science, University of Hyogo, Kamigori, Ako-gun, Hyogo 678-1297 (Japan); Watanabe, I. [Advanced Meson Science Laboratory, RIKEN Nishina Center, Wako, Saitama 351-0198 (Japan); Nakamura, H., E-mail: h.nakamura@ht8.ecs.kyoto-u.ac.j [Department of Materials Science and Engineering, Kyoto University, Kyoto 606-8501 (Japan)

2009-04-15

Longitudinal-field muSR measurements have been made for Mo{sub 3}Sb{sub 7} focusing on the nature of the structural transition recently found at T{sub S}approx =50K. Taking account of a critical behavior of the relaxation rate lambda at approxT{sub S}, together with the motional narrowing of the nuclear dipolar field revealed in a zero-field experiment, and the tetragonal lattice symmetry lowering below T{sub S}, we propose long-range order of spin-singlet dimers, i.e., the formation of the valence bond crystal below T{sub S}. As a possible origin, the frustration in the interdimer antiferromagnetic interaction is suggested.

Micro-Valences: Affective valence in neutral everyday objects

Directory of Open Access Journals (Sweden)

Sophie eLebrecht

2012-04-01

Full Text Available Affective valence influences both our cognition and our perception of the world. Indeed, the speed and quality with which we recognize objects in a visual scene can vary dramatically depending on its affective content. However, affective processing of visual objects has been typically studied using only stimuli with strong affective valences (e.g., guns or roses. Here we explore whether affective valence must be strong or obvious to exert an effect on our perception. We conclude that the majority of objects carry some affective valence (micro-valences and, thus, nominally neutral objects are not really neutral. Functionally, the perception of valence in everyday objects facilitates perceptually-driven choice behavior, decision-making, and affective responses.

Using Agent-Based Modeling to Assess Liquidity Mismatch in Open-End Bond Funds

Directory of Open Access Journals (Sweden)

Donald J. Berndt

2017-12-01

Full Text Available In this paper, we introduce a small-scale heterogeneous agent-based model of the US corporate bond market. The model includes a realistic micro-grounded ecology of investors that trade a set of bonds through dealers. Using the model, we simulate market dynamics that emerge from agent behaviors in response to basic exogenous factors (such as interest rate shocks and the introduction of regulatory policies and constraints. A first experiment focuses on the liquidity transformation provided by mutual funds and investigates the conditions under which redemption-driven bond sales may trigger market instability. We simulate the effects of increasing mutual fund market shares in the presence of market-wide repricing of risk (in the form of a 100 basis point increase in the expected returns. The simulations highlight robust-yet-fragile aspects of the growing liquidity transformation provided by mutual funds, with an inflection point beyond which redemption-driven negative feedback loops trigger market instability.

Dirac and Chiral Quantum Spin Liquids on the Honeycomb Lattice in a Magnetic Field.

Science.gov (United States)

Liu, Zheng-Xin; Normand, B

2018-05-04

Motivated by recent experimental observations in α-RuCl_{3}, we study the K-Γ model on the honeycomb lattice in an external magnetic field. By a slave-particle representation and variational Monte Carlo calculations, we reproduce the phase transition from zigzag magnetic order to a field-induced disordered phase. The nature of this state depends crucially on the field orientation. For particular field directions in the honeycomb plane, we find a gapless Dirac spin liquid, in agreement with recent experiments on α-RuCl_{3}. For a range of out-of-plane fields, we predict the existence of a Kalmeyer-Laughlin-type chiral spin liquid, which would show an integer-quantized thermal Hall effect.

Dirac and Chiral Quantum Spin Liquids on the Honeycomb Lattice in a Magnetic Field

Science.gov (United States)

Liu, Zheng-Xin; Normand, B.

2018-05-01

Motivated by recent experimental observations in α -RuCl3 , we study the K -Γ model on the honeycomb lattice in an external magnetic field. By a slave-particle representation and variational Monte Carlo calculations, we reproduce the phase transition from zigzag magnetic order to a field-induced disordered phase. The nature of this state depends crucially on the field orientation. For particular field directions in the honeycomb plane, we find a gapless Dirac spin liquid, in agreement with recent experiments on α -RuCl3 . For a range of out-of-plane fields, we predict the existence of a Kalmeyer-Laughlin-type chiral spin liquid, which would show an integer-quantized thermal Hall effect.

Invited review liquid crystal models of biological materials and silk spinning.

Science.gov (United States)

Rey, Alejandro D; Herrera-Valencia, Edtson E

2012-06-01

A review of thermodynamic, materials science, and rheological liquid crystal models is presented and applied to a wide range of biological liquid crystals, including helicoidal plywoods, biopolymer solutions, and in vivo liquid crystals. The distinguishing characteristics of liquid crystals (self-assembly, packing, defects, functionalities, processability) are discussed in relation to biological materials and the strong correspondence between different synthetic and biological materials is established. Biological polymer processing based on liquid crystalline precursors includes viscoelastic flow to form and shape fibers. Viscoelastic models for nematic and chiral nematics are reviewed and discussed in terms of key parameters that facilitate understanding and quantitative information from optical textures and rheometers. It is shown that viscoelastic modeling the silk spinning process using liquid crystal theories sheds light on textural transitions in the duct of spiders and silk worms as well as on tactoidal drops and interfacial structures. The range and consistency of the predictions demonstrates that the use of mesoscopic liquid crystal models is another tool to develop the science and biomimetic applications of mesogenic biological soft matter. Copyright © 2011 Wiley Periodicals, Inc.

Proximate Kitaev quantum spin liquid behavior in α-RuCl{sub 3}

Energy Technology Data Exchange (ETDEWEB)

Nagler, Stephen [Quantum Condensed Matter Division, Oak Ridge National Laboratory (United States)

2016-07-01

The magnetic semiconductor α-RuCl{sub 3} is composed of very weakly coupled honeycomb layers of edge-sharing RuCl{sub 6} octahedra. The Ru{sup 3+} ion has 5d electrons in a low spin state, and the system is expected to have an effective J = 1/2 single ion ground state with an interacting spin Hamiltonian containing Kitaev-like terms. Inelastic neutron scattering on powders and single crystals has been used to determine the energy scale of the magnetic interactions and the overall form of the magnetic fluctuations. The results indicate that the Kitaev term is significant. Moreover, detailed measurements of the response show evidence for the fractionalized excitations that are characteristic of the Kitaev Quantum Spin-liquid.

Electron spin resonance modes in a strong-leg ladder in the Tomonaga-Luttinger liquid phase

Science.gov (United States)

Ozerov, M.; Maksymenko, M.; Wosnitza, J.; Honecker, A.; Landee, C. P.; Turnbull, M. M.; Furuya, S. C.; Giamarchi, T.; Zvyagin, S. A.

2015-12-01

Magnetic excitations in the strong-leg quantum spin ladder compound (C7H10N) 2CuBr4 (known as DIMPY) in the field-induced Tomonaga-Luttinger spin-liquid phase are studied by means of high-field electron spin resonance (ESR) spectroscopy. The presence of a gapped ESR mode with unusual nonlinear frequency-field dependence is revealed experimentally. Using a combination of analytic and exact-diagonalization methods, we compute the dynamical structure factor and identify this mode with longitudinal excitations in the antisymmetric channel. We argue that these excitations constitute a fingerprint of the spin dynamics in a strong-leg spin-1/2 Heisenberg antiferromagnetic ladder and owe their ESR observability to the uniform Dzyaloshinskii-Moriya interaction.

From Funding Liquidity to Market Liquidity

DEFF Research Database (Denmark)

Dick-Nielsen, Jens; Lund, Jesper; Gyntelberg, Jacob

This paper shows empirically that funding liquidity drives market liquidity. As it becomes harder to secure term funding in the money markets, liquidity deteriorates in the Danish bond market. We show that the first principal component of bond market liquidity is driven by the market makers...... for other European government bonds using MTS data. The findings suggest that regulatory bond based liquidity buffers for banks will have limited effectiveness....

Levels of valence

Directory of Open Access Journals (Sweden)

Vera eShuman

2013-05-01

Full Text Available The distinction between the positive and the negative is fundamental in our emotional life. In appraisal theories, in particular in the component process model of emotion (Scherer, 1984, 2010, qualitatively different types of valence are proposed based on appraisals of (unpleasantness, goal obstructiveness/conduciveness, low or high power, self- (incongruence, and moral badness/goodness. This multifaceted conceptualization of valence is highly compatible with the frequent observation of mixed feelings in real life. However, it seems to contradict the one-dimensional conceptualization of valence often encountered in psychological theories, and the notion of valence as a common currency used to explain choice behavior. Here, we propose a framework to integrate the seemingly disparate conceptualizations of multifaceted valence and one-dimensional valence by suggesting that valence should be conceived at different levels, micro and macro. Micro-valences correspond to qualitatively different types of evaluations, potentially resulting in mixed feelings, whereas one-dimensional macro-valence corresponds to an integrative common currency to compare alternatives for choices. We propose that conceptualizing levels of valence may focus research attention on the mechanisms that relate valence at one level (micro to valence at another level (macro, leading to new hypotheses and addressing various concerns that have been raised about the valence concept, such as the valence-emotion relation.

Nucleon Spin Structure: Longitudinal and Transverse

International Nuclear Information System (INIS)

Chen, Jian-Ping

2011-01-01

Inclusive Deep-Inelastic Scattering (DIS) experiments have provided us with the most extensive information on the unpolarized and longitudinal polarized parton (quark and gluon) distributions in the nucleon. It has becoming clear that transverse spin and transverse momentum dependent distributions (TMDs) study are crucial for a more complete understanding of the nucleon structure and the dynamics of the strong interaction. The transverse spin structure and the TMDs are the subject of increasingly intense theoretical and experimental study recently. With a high luminosity electron beam facility, JLab has played a major role in the worldwide effort to study both the longitudinal and transverse spin structure. Highlights of recent results will be presented. With 12-GeV energy upgrade, JLab will provide the most precise measurements in the valence quark region to close a chapter in longitudinal spin study. JLab will also perform a multi-dimensional mapping of the transverse spin structure and TMDs in the valence quark region through Semi-Inclusive DIS (SIDIS) experiments, providing a 3-d partonic picture of the nucleon in momentum space and extracting the u and d quark tensor charges of the nucleon. The precision mapping of TMDs will also allow a detailed study of the quark orbital motion and its dynamics.

Valence Band Structure of InAs1-xBix and InSb1-xBix Alloy Semiconductors Calculated Using Valence Band Anticrossing Model

Directory of Open Access Journals (Sweden)

D. P. Samajdar

2014-01-01

Full Text Available The valence band anticrossing model has been used to calculate the heavy/light hole and spin-orbit split-off energies in InAs1-xBix and InSb1-xBix alloy systems. It is found that both the heavy/light hole, and spin-orbit split E+ levels move upwards in energy with an increase in Bi content in the alloy, whereas the split E− energy for the holes shows a reverse trend. The model is also used to calculate the reduction of band gap energy with an increase in Bi mole fraction. The calculated values of band gap variation agree well with the available experimental data.

Non-Abelian fractional quantum Hall states for hard-core bosons in one dimension

Science.gov (United States)

Paredes, Belén

2012-05-01

I present a family of one-dimensional bosonic liquids analogous to non-Abelian fractional quantum Hall states. A new quantum number is introduced to characterize these liquids, the chiral momentum, which differs from the usual angular or linear momentum in one dimension. As their two-dimensional counterparts, these liquids minimize a k-body hard-core interaction with the minimum total chiral momentum. They exhibit global order, with a hidden organization of the particles in k identical copies of a one-dimensional Laughlin state. For k=2 the state is a p-wave paired phase corresponding to the Pfaffian quantum Hall state. By imposing conservation of the total chiral momentum, an exact parent Hamiltonian is derived which involves long-range tunneling and interaction processes with an amplitude decaying with the chord distance. This family of non-Abelian liquids is shown to be in formal correspondence with a family of spin-(k)/(2) liquids which are total singlets made out of k indistinguishable resonating valence bond states. The corresponding spin Hamiltonians are obtained.

Simulating Valence-to-Core X-ray Emission Spectroscopy of Transition Metal Complexes with Time-Dependent Density Functional Theory.

Science.gov (United States)

Zhang, Yu; Mukamel, Shaul; Khalil, Munira; Govind, Niranjan

2015-12-08

Valence-to-core (VtC) X-ray emission spectroscopy (XES) has emerged as a powerful technique for the structural characterization of complex organometallic compounds in realistic environments. Since the spectrum represents electronic transitions from the ligand molecular orbitals to the core holes of the metal centers, the approach is more chemically sensitive to the metal-ligand bonding character compared with conventional X-ray absorption techniques. In this paper we study how linear-response time-dependent density functional theory (LR-TDDFT) can be harnessed to simulate K-edge VtC X-ray emission spectra reliably. LR-TDDFT allows one to go beyond the single-particle picture that has been extensively used to simulate VtC-XES. We consider seven low- and high-spin model complexes involving chromium, manganese, and iron transition metal centers. Our results are in good agreement with experiment.

Solid and liquid 129Xe NMR signals enhanced by spin-exchange optical pumping under flow

International Nuclear Information System (INIS)

Zhou Xin; Luo Jun; Sun Xianping; Zeng Xizhi; Liu Maili; Liu Wuyang

2002-01-01

Laser-polarized 129 Xe gas was produced by spin-exchange with Cs atom optically pumped with diode laser array in a low field under flow. The nuclear spin polarizations of the solid and liquid 129 Xe frozen from the laser-polarized 129 Xe gas were 2.16% and 1.45% respectively in the SY-80M NMR spectrometer, which corresponded to the enhancements of 6000 and 5000 compared to those without optical pumping under the same conditions. It could provide the base and possibility for quantum computers using laser-enhanced solid and liquid 129 Xe. Polarization loss of transport and state change was also discussed

Covalent bond orders and atomic valences from correlated wavefunctions

Science.gov (United States)

Ángyán, János G.; Rosta, Edina; Surján, Péter R.

1999-01-01

A comparison is made between two alternative definitions for covalent bond orders: one derived from the exchange part of the two-particle density matrix and the other expressed as the correlation of fluctuations (covariance) of the number of electrons between the atomic centers. Although these definitions lead to identical formulae for mono-determinantal SCF wavefunctions, they predict different bond orders for correlated wavefunctions. It is shown that, in this case, the fluctuation-based definition leads to slightly lower values of the bond order than does the exchange-based definition, provided one uses an appropriate space-partitioning technique like that of Bader's topological theory of atoms in a molecule; however, use of Mulliken partitioning in this context leads to unphysical behaviour. The example of H 2 is discussed in detail.

Optical spin-1 chain and its use as a quantum-computational wire

International Nuclear Information System (INIS)

Darmawan, Andrew S.; Bartlett, Stephen D.

2010-01-01

Measurement-based quantum computing, a powerful alternative to the standard circuit model, proceeds using only local adaptive measurements on a highly entangled resource state of many spins on a graph or lattice. Along with the canonical cluster state, the valence-bond solid ground state on a chain of spin-1 particles, studied by Affleck, Kennedy, Lieb, and Tasaki (AKLT), is such a resource state. We propose a simulation of this AKLT state using linear optics, wherein we can make use of the high-fidelity projective measurements that are commonplace in quantum-optical experiments, and describe how quantum logic gates can be performed on this chain. In our proposed implementation, the spin-1 particles comprising the AKLT state are encoded on polarization biphotons: three-level systems consisting of pairs of polarized photons in the same spatio-temporal mode. A logical qubit encoded on the photonic AKLT state can be initialized, read out, and have an arbitrary single-qubit unitary applied to it by performing projective measurements on the constituent biphotons. For MBQC, biphoton measurements are required which cannot be deterministically performed using only linear optics and photodetection.

Entanglement properties of the two-dimensional SU(3) Affleck-Kennedy-Lieb-Tasaki state

Science.gov (United States)

Gauthé, Olivier; Poilblanc, Didier

2017-09-01

Two-dimensional (spin-2) Affleck-Kennedy-Lieb-Tasaki (AKLT) type valence bond solids on a square lattice are known to be symmetry-protected topological (SPT) gapped spin liquids [S. Takayoshi, P. Pujol, and A. Tanaka Phys. Rev. B 94, 235159 (2016), 10.1103/PhysRevB.94.235159]. Using the projected entangled pair state framework, we extend the construction of the AKLT state to the case of SU(3 ) , relevant for cold atom systems. The entanglement spectrum is shown to be described by an alternating SU(3 ) chain of "quarks" and "antiquarks", subject to exponentially decaying (with distance) Heisenberg interactions, in close similarity with its SU(2 ) analog. We discuss the SPT feature of the state.

Evidence for a Field-Induced Quantum Spin Liquid in α-RuCl_{3}.

Science.gov (United States)

Baek, S-H; Do, S-H; Choi, K-Y; Kwon, Y S; Wolter, A U B; Nishimoto, S; van den Brink, Jeroen; Büchner, B

2017-07-21

We report a ^{35}Cl nuclear magnetic resonance study in the honeycomb lattice α-RuCl_{3}, a material that has been suggested to potentially realize a Kitaev quantum spin liquid (QSL) ground state. Our results provide direct evidence that α-RuCl_{3} exhibits a magnetic-field-induced QSL. For fields larger than ∼10  T, a spin gap opens up while resonance lines remain sharp, evidencing that spins are quantum disordered and locally fluctuating. The spin gap increases linearly with an increasing magnetic field, reaching ∼50  K at 15 T, and is nearly isotropic with respect to the field direction. The unusual rapid increase of the spin gap with increasing field and its isotropic nature are incompatible with conventional magnetic ordering and, in particular, exclude that the ground state is a fully polarized ferromagnet. The presence of such a field-induced gapped QSL phase has indeed been predicted in the Kitaev model.

Evidence for a Field-Induced Quantum Spin Liquid in α -RuCl3

Science.gov (United States)

Baek, S.-H.; Do, S.-H.; Choi, K.-Y.; Kwon, Y. S.; Wolter, A. U. B.; Nishimoto, S.; van den Brink, Jeroen; Büchner, B.

2017-07-01

We report a 35Cl nuclear magnetic resonance study in the honeycomb lattice α -RuCl3 , a material that has been suggested to potentially realize a Kitaev quantum spin liquid (QSL) ground state. Our results provide direct evidence that α -RuCl3 exhibits a magnetic-field-induced QSL. For fields larger than ˜10 T , a spin gap opens up while resonance lines remain sharp, evidencing that spins are quantum disordered and locally fluctuating. The spin gap increases linearly with an increasing magnetic field, reaching ˜50 K at 15 T, and is nearly isotropic with respect to the field direction. The unusual rapid increase of the spin gap with increasing field and its isotropic nature are incompatible with conventional magnetic ordering and, in particular, exclude that the ground state is a fully polarized ferromagnet. The presence of such a field-induced gapped QSL phase has indeed been predicted in the Kitaev model.

Levels of Valence

Science.gov (United States)

Shuman, Vera; Sander, David; Scherer, Klaus R.

2013-01-01

The distinction between the positive and the negative is fundamental in our emotional life. In appraisal theories, in particular in the component process model of emotion (Scherer, 1984, 2010), qualitatively different types of valence are proposed based on appraisals of (un)pleasantness, goal obstructiveness/conduciveness, low or high power, self-(in)congruence, and moral badness/goodness. This multifaceted conceptualization of valence is highly compatible with the frequent observation of mixed feelings in real life. However, it seems to contradict the one-dimensional conceptualization of valence often encountered in psychological theories, and the notion of valence as a common currency used to explain choice behavior. Here, we propose a framework to integrate the seemingly disparate conceptualizations of multifaceted valence and one-dimensional valence by suggesting that valence should be conceived at different levels, micro and macro. Micro-valences correspond to qualitatively different types of evaluations, potentially resulting in mixed feelings, whereas one-dimensional macro-valence corresponds to an integrative “common currency” to compare alternatives for choices. We propose that conceptualizing levels of valence may focus research attention on the mechanisms that relate valence at one level (micro) to valence at another level (macro), leading to new hypotheses, and addressing various concerns that have been raised about the valence concept, such as the valence-emotion relation. PMID:23717292

Valence electronic structure of tantalum carbide and nitride

Institute of Scientific and Technical Information of China (English)

FAN; ChangZeng

2007-01-01

The valence electronic structures of tantalum carbide (TaC) and tantalum nitride (TaN) are studied by using the empirical electronic theory (EET). The results reveal that the bonds of these compounds have covalent, metallic and ionic characters. For a quantitative analysis of the relative strength of these components, their ionicities have been calculated by implanting the results of EET to the PVL model. It has been found that the ionicity of tantalum carbide is smaller than that of tantalum nitride. The EET results also reveal that the covalent electronic number of the strongest bond in the former is larger than that of the latter. All these suggest that the covalent bond of TaC is stronger than that of TaN, which coincides to that deduced from the first-principles method.……

Valence electronic structure of tantalum carbide and nitride

Institute of Scientific and Technical Information of China (English)

无

2007-01-01

@@ The valence electronic structures of tantalum carbide (TaC) and tantalum nitride (TaN) are studied by using the empirical electronic theory (EET). The results reveal that the bonds of these compounds have covalent, metallic and ionic characters. For a quantitative analysis of the relative strength of these components, their ionicities have been calculated by implanting the results of EET to the PVL model. It has been found that the ionicity of tantalum carbide is smaller than that of tantalum nitride. The EET results also reveal that the covalent electronic number of the strongest bond in the former is larger than that of the latter. All these suggest that the covalent bond of TaC is stronger than that of TaN, which coincides to that deduced from the first-principles method.

Methacrylate-bonded covalent-organic framework monolithic columns for high performance liquid chromatography.

Science.gov (United States)

Liu, Li-Hua; Yang, Cheng-Xiong; Yan, Xiu-Ping

2017-01-06

Covalent-organic frameworks (COFs) are a newfangled class of intriguing microporous materials. Considering their unique properties, COFs should be promising as packing materials for high performance liquid chromatography (HPLC). However, the irregular shape and sub-micrometer size of COFs synthesized via the traditional methods render the main obstacles for the application of COFs in HPLC. Herein, we report the preparation of methacrylate-bonded COF monolithic columns for HPLC to overcome the above obstacles. The prepared COF bonded monolithic columns not only show good homogeneity and permeability, but also give high column efficiency, good resolution and precision for HPLC separation of small molecules including polycyclic aromatic hydrocarbons, phenols, anilines, nonsteroidal anti-inflammatory drugs and benzothiophenes. Compared with the bare polymer monolithic column, the COF bonded monolithic columns show enhanced hydrophobic, π-π and hydrogen bond interactions in reverse phase HPLC. The results reveal the great potential of COF bonded monoliths for HPLC and COFs in separation sciences. Copyright © 2016 Elsevier B.V. All rights reserved.

Comprehensive study of the dynamics of a classical Kitaev Spin Liquid

Science.gov (United States)

Samarakoon, Anjana; Banerjee, Arnab; Batista, Cristian; Kamiya, Yoshitomo; Tennant, Alan; Nagler, Stephen

Quantum spin liquids (QSLs) have achieved great interest in both theoretical and experimental condensed matter physics due to their remarkable topological properties. Among many different candidates, the Kitaev model on the honeycomb lattice is a 2D prototypical QSL which can be experimentally studied in materials based on iridium or ruthenium.Here we study the spin-1/2 Kitaev model using classical Monte-Carlo and semiclassical spin dynamics of classical spins on a honeycomb lattice. Both real and reciprocal space pictures highlighting the differences and similarities of the results to the linear spin wave theory will be discussed in terms dispersion relations of the pure-Kitaev limit and beyond. Interestingly, this technique could capture some of the salient features of the exact quantum solution of the Kitaev model, such as features resembling the Majorana-like mode comparable to the Kitaev energy, which is spectrally narrowed compared to the quantum result, can be explained by magnon excitations on fluctuating onedimensional manifolds (loops). Hence the difference from the classical limit to the quantum limit can be understood by the fractionalization of a magnon to Majorana fermions. The calculations will be directly compared with our neutron scattering data on α-RuCl3 which is a prime candidate for experimental realization of Kitaev physics.

Source of spin polarized electrons

International Nuclear Information System (INIS)

Pierce, D.T.; Meier, F.A.; Siegmann, H.C.

1976-01-01

A method is described of producing intense beams of polarized free electrons in which a semiconductor with a spin orbit split valence band and negative electron affinity is used as a photocathode and irradiated with circularly polarized light

Quantum lattice model solver package HΦ. Applications to thermal and spin excitations in proximity of spin liquids

International Nuclear Information System (INIS)

Yamaji, Youhei; Misawa, Takahiro; Yoshimi, Kazuyoshi; Kawamura, Mitsuaki; Kawashima, Naoki; Todo, Synge

2017-01-01

HΦ is a program package based on the Lanczos-type method applicable to a broad range of quantum lattice models. HΦ has a flexible and simple-to-use interface, and runs efficiently on massively parallel computers. Unlike most existing packages, HΦ supports finite-temperature calculations. In this article, we apply HΦ to typical strongly correlated electron systems in proximity to quantum spin liquids. (author)

Nuclear spin optical rotation and Faraday effect in gaseous and liquid water.

Science.gov (United States)

Pennanen, Teemu S; Ikäläinen, Suvi; Lantto, Perttu; Vaara, Juha

2012-05-14

Nuclear spin optical rotation (NSOR) of linearly polarized light, due to the nuclear spins through the Faraday effect, provides a novel probe of molecular structure and could pave the way to optical detection of nuclear magnetization. We determine computationally the effects of the liquid medium on NSOR and the Verdet constant of Faraday rotation (arising from an external magnetic field) in water, using the recently developed theory applied on a first-principles molecular dynamics trajectory. The gas-to-liquid shifts of the relevant antisymmetric polarizability and, hence, NSOR magnitude are found to be -14% and -29% for (1)H and (17)O nuclei, respectively. On the other hand, medium effects both enhance the local electric field in water and, via bulk magnetization, the local magnetic field. Together these two effects partially cancel the solvation influence on the single-molecular property. We find a good agreement for the hydrogen NSOR with a recent pioneering experiment on H(2)O(l).

Automated Construction of Molecular Active Spaces from Atomic Valence Orbitals.

Science.gov (United States)

Sayfutyarova, Elvira R; Sun, Qiming; Chan, Garnet Kin-Lic; Knizia, Gerald

2017-09-12

We introduce the atomic valence active space (AVAS), a simple and well-defined automated technique for constructing active orbital spaces for use in multiconfiguration and multireference (MR) electronic structure calculations. Concretely, the technique constructs active molecular orbitals capable of describing all relevant electronic configurations emerging from a targeted set of atomic valence orbitals (e.g., the metal d orbitals in a coordination complex). This is achieved via a linear transformation of the occupied and unoccupied orbital spaces from an easily obtainable single-reference wave function (such as from a Hartree-Fock or Kohn-Sham calculations) based on projectors to targeted atomic valence orbitals. We discuss the premises, theory, and implementation of the idea, and several of its variations are tested. To investigate the performance and accuracy, we calculate the excitation energies for various transition-metal complexes in typical application scenarios. Additionally, we follow the homolytic bond breaking process of a Fenton reaction along its reaction coordinate. While the described AVAS technique is not a universal solution to the active space problem, its premises are fulfilled in many application scenarios of transition-metal chemistry and bond dissociation processes. In these cases the technique makes MR calculations easier to execute, easier to reproduce by any user, and simplifies the determination of the appropriate size of the active space required for accurate results.

Annealing effect on spin density of broken bonds and on the structure of amorphous germanium

International Nuclear Information System (INIS)

Bukhan'ko, F.N.; Okunev, V.D.; Samojlenko, Z.A.

1989-01-01

Dependence of volumetric spin density of broken bonds in a-Ge films, produced by cathode sputtering in argon, on the annealing temperature is investigated by ESR method. The film structure is controlled by the X-ray method. Two ESR lines with g=2.019 and g=2.003, their intensities changing non-monotonously with annealing temperature are observed. The line with g=2.019 is typical of only amorphous germanium state, and the line with g=2.003 is preserved after film crystallization. Under comparison of results with structural data a conclusion is made that the observed lines in ESR spectra are linked with broken bonds in peripheral regions of two types of clusters. The line with g=2.003 is conditioned by broken bonds in the peripheral cluster regions with standard cubic atom packing and the line with g=2.019 is linked with clusters of hexagonal type which is not typical of crystalline germanium standard structure

Computing magnetic anisotropy constants of single molecule magnets

Indian Academy of Sciences (India)

We present here a theoretical approach to compute the molecular magnetic anisotropy parameters, and for single molecule magnets in any given spin eigenstate of exchange spin Hamiltonian. We first describe a hybrid constant -valence bond (VB) technique of solving spin Hamiltonians employing full spatial ...

The Evolution of Liquidity in the Market for Government of Canada Bonds

OpenAIRE

Stacey Anderson; Stéphane Lavoie

2004-01-01

Using turnover ratios, Anderson and Lavoie describe the recent evolution of liquidity in various secondary government bond markets, focusing specifically on the market for Government of Canada securities. They attribute much of the recent variation in liquidity to such cyclical factors as changes in the interest rate environment and investors' appetite for risk, as well as developments in equity markets in the late 1990s. They also examine longer-term structural and policy-related trends, inc...

Fingerprints of entangled spin and orbital physics in itinerant ferromagnets via angle-resolved resonant photoemission

Science.gov (United States)

Da Pieve, F.

2016-01-01

A method for mapping the local spin and orbital nature of the ground state of a system via corresponding flip excitations is proposed based on angle-resolved resonant photoemission and related diffraction patterns, obtained here via an ab initio modified one-step theory of photoemission. The analysis is done on the paradigmatic weak itinerant ferromagnet bcc Fe, whose magnetism, a correlation phenomenon given by the coexistence of localized moments and itinerant electrons, and the observed non-Fermi-Liquid behavior at extreme conditions both remain unclear. The combined analysis of energy spectra and diffraction patterns offers a mapping of local pure spin-flip, entangled spin-flip-orbital-flip excitations and chiral transitions with vortexlike wave fronts of photoelectrons, depending on the valence orbital symmetry and the direction of the local magnetic moment. Such effects, mediated by the hole polarization, make resonant photoemission a promising tool to perform a full tomography of the local magnetic properties even in itinerant ferromagnets or macroscopically nonmagnetic systems.

Spin waves at the liquid 3He-4He interface

International Nuclear Information System (INIS)

Heff, A.; Candela, D.; Edwards, D.O.; Kumar, S.

1987-01-01

The properties of various interfaces in helium and, in particular, the interface between liquid 3 He and a solution of 3 He in 4 He, may be studied using spin waves. Assuming no transverse relaxation, the boundary condition for the transverse magnetization contains one complex kinetic coefficient, b. For the normal 3 He to 3 He- 4 He interface, b is related to the 3 He quasi-particle transmission probability antiτ, which we estimate from a simple model. A calculation of the spin wave absorption spectrum for a typical geometry shows that b and antiτ may be measured by NMR. Neither b nor antiτ is greatly affected when the pure 3 He enters the A phase, but both are strongly reduced in the B phase

Correlation mediated superconductivity in a Spin Peierls Phase of the Hubbard Model

International Nuclear Information System (INIS)

Long, M.W.

1987-08-01

The author explores the consequences of a mapping of the Hubbard Hamiltonian with a view to finding possible superconducting phases. The transformation pairs up all the sites and is therefore a much more natural starting point for describing a 'Spin Peierls' transition, generating enhanced singlet correlations for this pairing, than it is for describing the 'Resonating Valence Bond' state. It is shown that in the less than half filling case, an effective non-linear hopping Hamiltonian is quite useful in describing half of the electrons. This effective Hamiltonian can show a form of superconducting instability when nearest neighbour hopping is introduced to stabilise it. This superconducting phase seems to be a very unlikely possibility for the standard Hubbard model. (author)

Analysis of surface bond lengths reported for chemisorption on metal surfaces

Science.gov (United States)

Mitchell, K. A. R.

1985-01-01

A review is given of bond length information available from the techniques of surface crystallography (particularly with LEED, SEXAFS and photoelectron diffraction) for chemisorption on well-defined surfaces of metals (M). For adsorbed main-group atoms (X), measured X-M interatomic distances for 38 combinations of X and M have been assessed with a bond order-bond length relation in combination with the Schomaker-Stevenson approach for determining single-bond lengths. When the surface bond orders are fixed primarily by the valency of X, this approach appears to provide a simple framework for predicing X-M surface bond lengths. Further, in cases where agreement has been reached from different surface crystallographic techniques, this framework has the potential for assessing refinements to the surface bonding model (e.g. in determining the roles of the effective surface valency of M, and of coordinate bonding and supplementary π bonding between X and M). Preliminary comparisons of structural data are also given for molecular adsorption (CO and ethylidyne) and for the chemisorption of other metal atoms.

Valence band structure of InAs(1-x)Bi(x) and InSb(1-x)Bi(x) alloy semiconductors calculated using valence band anticrossing model.

Science.gov (United States)

Samajdar, D P; Dhar, S

2014-01-01

The valence band anticrossing model has been used to calculate the heavy/light hole and spin-orbit split-off energies in InAs(1-x)Bi(x) and InSb(1-x)Bi(x) alloy systems. It is found that both the heavy/light hole, and spin-orbit split E + levels move upwards in energy with an increase in Bi content in the alloy, whereas the split E - energy for the holes shows a reverse trend. The model is also used to calculate the reduction of band gap energy with an increase in Bi mole fraction. The calculated values of band gap variation agree well with the available experimental data.

Valence electron structure of cast iron and graphltization behaviour criterion of elements

Institute of Scientific and Technical Information of China (English)

刘志林; 李志林; 孙振国; 杨晓平; 陈敏

1995-01-01

The valence electron structure of common alloy elements in phases of cast iron is calculated- The relationship between the electron structure of alloy elements and equilibrium, non-equilibrium solidification and graphitization is revealed by defining the bond energy of the strongest bond in a phase as structure formation factor S. A criterion of graphitization behaviour of elements is advanced with the critical value of the structure formation factor of graphite and the n of the strongest covalent bond in cementite. It is found that this theory conforms to practice very well when the criterion is applied to the common alloy elements.

Mode-coupling theory predictions for a limited valency attractive square well model

International Nuclear Information System (INIS)

Zaccarelli, E; Saika-Voivod, I; Moreno, A J; Nave, E La; Buldyrev, S V; Sciortino, F; Tartaglia, P

2006-01-01

Recently we have studied, using numerical simulations, a limited valency model, i.e. an attractive square well model with a constraint on the maximum number of bonded neighbours. Studying a large region of temperatures T and packing fractions φ, we have estimated the location of the liquid-gas phase separation spinodal and the loci of dynamic arrest, where the system is trapped in a disordered non-ergodic state. Two distinct arrest lines for the system are present in the system: a (repulsive) glass line at high packing fraction, and a gel line at low φ and T. The former is essentially vertical φ controlled), while the latter is rather horizontal (T controlled) in the φ-T) plane. We here complement the molecular dynamics results with mode coupling theory calculations, using the numerical structure factors as input. We find that the theory predicts a repulsive glass line-in satisfactory agreement with the simulation results-and an attractive glass line, which appears to be unrelated to the gel line

Preparation and evaluation of surface-bonded tricationic ionic liquid silica as stationary phases for high-performance liquid chromatography.

Science.gov (United States)

Qiao, Lizhen; Shi, Xianzhe; Lu, Xin; Xu, Guowang

2015-05-29

Two tricationic ionic liquids were prepared and then bonded onto the surface of supporting silica materials through "thiol-ene" click chemistry as new stationary phases for high-performance liquid chromatography. The obtained columns of tricationic ionic liquids were evaluated respectively in the reversed-phase liquid chromatography (RPLC) mode and hydrophilic interaction liquid chromatography (HILIC) mode, and possess ideal column efficiency of 80,000 plates/m in the RPLC mode with naphthalene as the test solute. The tricationic ionic liquid stationary phases exhibit good hydrophobic and shape selectivity to hydrophobic compounds, and RPLC retention behavior with multiple interactions. In the HILIC mode, the retention and selectivity were evaluated through the efficient separation of nucleosides and bases as well as flavonoids, and the typical HILIC retention behavior was demonstrated by investigating retention changes of hydrophilic solutes with water volume fraction in mobile phase. The results show that the tricationic ionic liquid columns possess great prospect for applications in analysis of hydrophobic and hydrophilic samples. Copyright © 2015 Elsevier B.V. All rights reserved.

Raman scattering in a two-dimensional Fermi liquid with spin-orbit coupling

Science.gov (United States)

Maiti, Saurabh; Maslov, Dmitrii L.

2017-04-01

We present a microscopic theory of Raman scattering in a two-dimensional Fermi liquid (FL) with Rashba and Dresselhaus types of spin-orbit coupling and subject to an in-plane magnetic field (B ⃗). In the long-wavelength limit, the Raman spectrum probes the collective modes of such a FL: the chiral spin waves. The characteristic features of these modes are a linear-in-q term in the dispersion and the dependence of the mode frequency on the directions of both q ⃗ and B ⃗. All of these features have been observed in recent Raman experiments on Cd1 -xMnxTe quantum wells.

Dynamics of a quantum spin liquid beyond integrability: The Kitaev-Heisenberg-Γ model in an augmented parton mean-field theory

Science.gov (United States)

Knolle, Johannes; Bhattacharjee, Subhro; Moessner, Roderich

2018-04-01

We present an augmented parton mean-field theory which (i) reproduces the exact ground state, spectrum, and dynamics of the quantum spin-liquid phase of Kitaev's honeycomb model, and (ii) is amenable to the inclusion of integrability breaking terms, allowing a perturbation theory from a controlled starting point. Thus, we exemplarily study dynamical spin correlations of the honeycomb Kitaev quantum spin liquid within the K -J -Γ model, which includes Heisenberg and symmetric-anisotropic (pseudodipolar) interactions. This allows us to trace changes of the correlations in the regime of slowly moving fluxes, where the theory captures the dominant deviations when integrability is lost. These include an asymmetric shift together with a broadening of the dominant peak in the response as a function of frequency, the generation of further-neighbor correlations and their structure in real and spin space, and a resulting loss of an approximate rotational symmetry of the structure factor in reciprocal space. We discuss the limitations of this approach and also view the neutron-scattering experiments on the putative proximate quantum spin-liquid material α -RuCl3 in the light of the results from this extended parton theory.

Valency and spin states of substituent cations in Bi2.15Sr1.85CaCu2O8+δ

Science.gov (United States)

Benseman, T. M.; Cooper, J. R.; Zentile, C. L.; Lemberger, L.; Balakrishnan, G.

2011-10-01

We studied the valency and spin behavior of M = Mn, Fe, Co, Li, and Al in the high-temperature superconducting compound Bi2.15Sr1.85Ca(Cu1-zMz)2O8+δ (Bi-2212) for small values of z. Mn, Fe, and Co retain their magnetic moments, and our thermopower and magnetic susceptibility data imply ionization states Mn3+, Fe2+, and Co2+, while Li and Al are accommodated in the charge reservoir layers. Single-crystal studies show that the susceptibility of Co2+ ions in Bi-2212 is strongly anisotropic, with a weak anisotropy detected for Mn3+ and none for Fe2+. Fits to a pseudogap formula for a pure Bi-2212 crystal suggest that the spin susceptibility of the host compound is more anisotropic than previously realized. Data in the superconducting state allow us to compare the pair-breaking properties of the different impurities. Several aspects of the data, including the stronger suppression of the superconducting transition temperature Tc by Co compared with Fe for underdoped and optimally doped samples, show that the d-level structure of the magnetic ions and multiorbital effects are important. We also find that the temperatures of the magnetization crossing points are equal to the low-field Tc values to within 1% or 2%. This agrees with a 2D thermodynamic fluctuation argument given by Junod

Optical modulation in nematic phase of halogen substituted hydrogen bonded liquid crystals

Science.gov (United States)

Vijayakumar, V. N.; Madhu Mohan, M. L. N.

2012-01-01

A series of halogen-substituted hydrogen-bonded liquid crystalline complexes have been designed and synthesised. A successful attempt has been made to form complementary hydrogen bonding between the dodecyloxy benzoic acid (12BAO) and halogen-substituted benzoic acids and the physical properties exhibited by the individual complexes are studied. The complexes obtained are analysed by polarising optical microscope (POM), differential scanning calorimetry (DSC), Fourier transform infrared spectroscopy (FTIR) and dielectric studies. The formation of complementary hydrogen bond is confirmed through FTIR spectra. An interesting feature of this series is the observation of a field-induced transition (FiT) in nematic phase. Another interesting phenomenon is the observation of a new smectic X phase (worm-like texture) in all the synthesised complexes. Dielectric relaxation studies in the smectic C phase of these hydrogen bonded complexes along with the Arrhenius and the Cole-Cole plots are discussed. Optical tilt angle in smectic C phase and the corresponding fitted data analysis concur with the Mean field theory prediction.

Bonding and M?ssbauer Isomer Shifts in (Tl,Pb) - 1223 Cuprate

Institute of Scientific and Technical Information of China (English)

无

2002-01-01

By using the chemical bond theory of dielectric description,the chemical bond parameters of (Tl,Pb) - 1223 was calculated.The results show that the Sr-O,Tl-O,and Ca-O types of bond have higher ionic character and the Cu-O types of bond have more covalent character.M?ssbauer isomer shifts of 57Fe and 119Sn doped in (Tl,Pb) -1223 were calculated by using the chemical environmental factor,he,defined by covalency and electronic polarizability.Four valence state tin and three valence iron sites were identified in 57Fe,and 119Sn doped (Tl,Pb) -1223 superconductor.We conclude that all of the Fe atoms substitute the Cu at square planar Cu (1) site,whereas Sn prefers to substitute the square pyramidal Cu (2) site.

Computational study of the signature of hydrogen-bond strength on the infrared spectra of a hydrogen-bonded complex dissolved in a polar liquid

International Nuclear Information System (INIS)

Hanna, Gabriel; Geva, Eitan

2010-01-01

The signature of hydrogen-bond strength on the one- and two-dimensional infrared spectra of the hydrogen-stretch in a hydrogen-bonded complex dissolved in a polar liquid was investigated via mixed quantum-classical molecular dynamics simulations. Non-Condon effects were found to intensify with increasing hydrogen-bond strength and to shift oscillator strength from the stable configurations that correspond to the ionic and covalent tautomers into unstable configurations that correspond to the transition-state between them. The transition-state peak is observed to blue shift and increase in intensity with increasing hydrogen-bond strength, and to dominate the spectra in the case of a strong hydrogen-bond. It is argued that the application of multidimensional infrared spectroscopy in the region of the transition-state peak can provide a uniquely direct probe of the molecular events underlying breaking and forming of hydrogen-bonds in the condensed phase.

Electron-Poor Polar Intermetallics: Complex Structures, Novel Clusters, and Intriguing Bonding with Pronounced Electron Delocalization.

Science.gov (United States)

Lin, Qisheng; Miller, Gordon J

2018-01-16

Intermetallic compounds represent an extensive pool of candidates for energy related applications stemming from magnetic, electric, optic, caloric, and catalytic properties. The discovery of novel intermetallic compounds can enhance understanding of the chemical principles that govern structural stability and chemical bonding as well as finding new applications. Valence electron-poor polar intermetallics with valence electron concentrations (VECs) between 2.0 and 3.0 e - /atom show a plethora of unprecedented and fascinating structural motifs and bonding features. Therefore, establishing simple structure-bonding-property relationships is especially challenging for this compound class because commonly accepted valence electron counting rules are inappropriate. During our efforts to find quasicrystals and crystalline approximants by valence electron tuning near 2.0 e - /atom, we observed that compositions close to those of quasicrystals are exceptional sources for unprecedented valence electron-poor polar intermetallics, e.g., Ca 4 Au 10 In 3 containing (Au 10 In 3 ) wavy layers, Li 14.7 Mg 36.8 Cu 21.5 Ga 66 adopting a type IV clathrate framework, and Sc 4 Mg x Cu 15-x Ga 7.5 that is incommensurately modulated. In particular, exploratory syntheses of AAu 3 T (A = Ca, Sr, Ba and T = Ge, Sn) phases led to interesting bonding features for Au, such as columns, layers, and lonsdaleite-type tetrahedral frameworks. Overall, the breadth of Au-rich polar intermetallics originates, in part, from significant relativistics effect on the valence electrons of Au, effects which result in greater 6s/5d orbital mixing, a small effective metallic radius, and an enhanced Mulliken electronegativity, all leading to ultimate enhanced binding with nearly all metals including itself. Two other successful strategies to mine electron-poor polar intermetallics include lithiation and "cation-rich" phases. Along these lines, we have studied lithiated Zn-rich compounds in which structural

Absence of magnetic long range order in Ba3ZnRu2O9. A spin-liquid candidate in the S = 3/2 dimer lattice

International Nuclear Information System (INIS)

Terasaki, Ichiro; Igarashi, Taichi; Nagai, Takayuki

2017-01-01

We have discovered a novel candidate for a spin liquid state in a ruthenium oxide composed of dimers of S = 3/2 spins of Ru 5+ , Ba 3 ZnRu 2 O 9 . This compound lacks a long range order down to 37 mK, which is a temperature 5000-times lower than the magnetic interaction scale of around 200 K. Partial substitution for Zn can continuously vary the magnetic ground state from an antiferromagnetic order to a spin-gapped state through the liquid state. This indicates that the spin-liquid state emerges from a delicate balance of inter- and intra-dimer interactions, and the spin state of the dimer plays a vital role. This unique feature should realize a new type of quantum magnetism. (author)

Proton spin structure in the rest frame

International Nuclear Information System (INIS)

Zavada, P.

1997-01-01

It is shown that the quark-parton model in the standard infinite momentum approach overestimates the proton spin structure function g 1 (x) in comparison with the approach taking consistently into account the internal motion of quarks described by a spherical phase space in the proton rest frame. Particularly, it is shown the first moment of the spin structure function in the latter approach, assuming only the valence quarks contribution to the proton spin, does not contradict the experimental data. copyright 1997 The American Physical Society

Low Energy Spectrum of Proximate Kitaev Spin Liquid α -RuCl3 by Terahertz Spectroscopy

Science.gov (United States)

Little, Arielle; Wu, Liang; Kelley, Paige; Banerjee, Arnab; Bridges, Craig; Yan, Jiaqiang; Nagler, Stephen; Mandrus, David; Orenstein, Joseph

A Quantum Spin Liquid (QSL) is an ultra-quantum state of matter with no ordered ground state. Recently, a route to a QSL identified by Kitaev has received a great deal of attention. The compound α -RuCl3, in which Ru atoms form a honeycomb lattice, has been shown to possess Kitaev exchange interactions, although a smaller Heisenberg interaction exists and leads to a zig-zag antiferromagnetic state below 7 K. Because of proximity to the exactly-solvable Kitaev spin-liquid model, this material is considered a potential host for Majorana-like modes. In this work, we use time-domain terahertz (THz) Spectroscopy to probe the low-energy excitations of α -RuCl3. We observe the emergence of a sharp magnetic spin-wave absorption peak below the AFM ordering temperature at 7 K on top of a broad continuum that persists up to room temperature. Additionally we report the polarization dependence of the THz absorption, which reveals optical birefringence, indicating the presence of large monoclinic domains.

Theory of a quantum spin liquid in the hydrogen-intercalated honeycomb iridate H3LiIr2O6

Science.gov (United States)

Slagle, Kevin; Choi, Wonjune; Chern, Li Ern; Kim, Yong Baek

2018-03-01

We propose a theoretical model for a gapless spin liquid phase that may have been observed in a recent experiment on H3LiIr2O6 . Despite the insulating and nonmagnetic nature of the material, the specific heat coefficient C /T ˜1 /√{T } in zero magnetic field and C /T ˜T /B3 /2 with finite magnetic field B have been observed. In addition, the NMR relaxation rate shows 1 /(T1T ) ˜(C/T ) 2 . Motivated by the fact that the interlayer/in-plane lattice parameters are reduced/elongated by the hydrogen intercalation of the parent compound Li2IrO3 , we consider four layers of the Kitaev honeycomb lattice model with additional interlayer exchange interactions. It is shown that the resulting spin liquid excitations reside mostly in the top and bottom layers of such a layered structure and possess a quartic dispersion. In an applied magnetic field, each quartic mode is split into four Majorana cones with the velocity v ˜B3 /4 . We suggest that the spin liquid phase in these "defect" layers, placed between different stacking patterns of the honeycomb layers, can explain the major phenomenology of the experiment, which can be taken as evidence that the Kitaev interaction plays the primary role in the formation of a quantum spin liquid in this material.

Signatures of a gearwheel quantum spin liquid in a spin-1/2 pyrochlore molybdate Heisenberg antiferromagnet

Science.gov (United States)

Iqbal, Yasir; Müller, Tobias; Riedl, Kira; Reuther, Johannes; Rachel, Stephan; Valentí, Roser; Gingras, Michel J. P.; Thomale, Ronny; Jeschke, Harald O.

2017-12-01

We theoretically investigate the low-temperature phase of the recently synthesized Lu2Mo2O5N2 material, an extraordinarily rare realization of a S =1 /2 three-dimensional pyrochlore Heisenberg antiferromagnet in which Mo5 + are the S =1 /2 magnetic species. Despite a Curie-Weiss temperature (ΘCW) of -121 (1 ) K, experiments have found no signature of magnetic ordering or spin freezing down to T*≈0.5 K. Using density functional theory, we find that the compound is well described by a Heisenberg model with exchange parameters up to third nearest neighbors. The analysis of this model via the pseudofermion functional renormalization group method reveals paramagnetic behavior down to a temperature of at least T =| ΘCW|/100 , in agreement with the experimental findings hinting at a possible three-dimensional quantum spin liquid. The spin susceptibility profile in reciprocal space shows momentum-dependent features forming a "gearwheel" pattern, characterizing what may be viewed as a molten version of a chiral noncoplanar incommensurate spiral order under the action of quantum fluctuations. Our calculated reciprocal space susceptibility maps provide benchmarks for future neutron scattering experiments on single crystals of Lu2Mo2O5N2 .

The Valency Theory: The Human Bond From A New Psychoanalytic Perspective

OpenAIRE

Med Hafsi

2008-01-01

The present paper discusses some psychoanalytical conceptions concerning what links people to each other, or the human bond. Psychoanalysis, can be regarded as a science dealing basically with, although not directly, the human bond or link linking the person with his external and internal objects. The fact that this bond is in perpetualtransformation, and therefore can be apprehended from different angles has led to various psychoanalytical conceptions or theories which are more complementary...

Valence Band Structure of InAs1−xBix and InSb1−xBix Alloy Semiconductors Calculated Using Valence Band Anticrossing Model

Science.gov (United States)

Samajdar, D. P.; Dhar, S.

2014-01-01

The valence band anticrossing model has been used to calculate the heavy/light hole and spin-orbit split-off energies in InAs1−xBix and InSb1−xBix alloy systems. It is found that both the heavy/light hole, and spin-orbit split E + levels move upwards in energy with an increase in Bi content in the alloy, whereas the split E − energy for the holes shows a reverse trend. The model is also used to calculate the reduction of band gap energy with an increase in Bi mole fraction. The calculated values of band gap variation agree well with the available experimental data. PMID:24592181

Valence QCD: Connecting QCD to the quark model

International Nuclear Information System (INIS)

Liu, K.F.; Dong, S.J.; Draper, T.; Sloan, J.; Leinweber, D.; Woloshyn, R.M.

1999-01-01

A valence QCD theory is developed to study the valence quark properties of hadrons. To keep only the valence degrees of freedom, the pair creation through the Z graphs is deleted in the connected insertions, whereas the sea quarks are eliminated in the disconnected insertions. This is achieved with a new 'valence QCD' Lagrangian where the action in the time direction is modified so that the particle and antiparticle decouple. It is shown in this valence version of QCD that the ratios of isovector to isoscalar matrix elements (e.g., F A /D A and F S /D S ratios) in the nucleon reproduce the SU(6) quark model predictions in a lattice QCD calculation. We also consider how the hadron masses are affected on the lattice and discover new insights into the origin of dynamical mass generation. It is found that, within statistical errors, the nucleon and the Δ become degenerate for the quark masses we have studied (ranging from 1 to 4 times the strange mass). The π and ρ become nearly degenerate in this range. It is shown that valence QCD has the C, P, T symmetries. The lattice version is reflection positive. It also has the vector and axial symmetries. The latter leads to a modified partially conserved axial Ward identity. As a result, the theory has a U(2N F ) symmetry in the particle-antiparticle space. Through lattice simulation, it appears that this is dynamically broken down to U q (N F )xU bar q (N F ). Furthermore, the lattice simulation reveals spin degeneracy in the hadron masses and various matrix elements. This leads to an approximate U q (2N F )xU bar q (2N F ) symmetry which is the basis for the valence quark model. In addition, we find that the masses of N, Δ,ρ,π,a 1 , and a 0 all drop precipitously compared to their counterparts in the quenched QCD calculation. This is interpreted as due to the disappearance of the 'constituent' quark mass which is dynamically generated through tadpole diagrams. The origin of the hyperfine splitting in the baryon is

Nuclear masses and the number of valence nucleons

International Nuclear Information System (INIS)

Mendoza-Temis, J.; Frank, A.; Hirsch, J.G.; Lopez Vieyra, J.C.; Morales, I.; Barea, J.; Van Isacker, P.; Velazquez, V.

2008-01-01

An improved version of the liquid drop model is presented. The addition of two terms, linear and quadratic in the total number of valence nucleons (particles or holes), improves the description of atomic masses, which can be fitted with an r.m.s. error of 1.2 MeV. Predictions are analysed an compared with those of established models

Spin-orbit-induced spin splittings in polar transition metal dichalcogenide monolayers

KAUST Repository

Cheng, Yingchun

2013-06-01

The Rashba effect in quasi two-dimensional materials, such as noble metal surfaces and semiconductor heterostructures, has been investigated extensively, while interest in real two-dimensional systems has just emerged with the discovery of graphene. We present ab initio electronic structure, phonon, and molecular-dynamics calculations to study the structural stability and spin-orbit-induced spin splitting in the transition metal dichalcogenide monolayers MXY (M = Mo, W and X, Y = S, Se, Te). In contrast to the non-polar systems with X = Y, in the polar systems with X ≠ Y the Rashba splitting at the Γ-point for the uppermost valence band is caused by the broken mirror symmetry. An enhancement of the splitting can be achieved by increasing the spin-orbit coupling and/or the potential gradient. © Copyright EPLA, 2013.

Micro-Valences: Affective valence in neutral everyday objects

OpenAIRE

Sophie eLebrecht; Moshe eBar; Lisa F Barrett; Michael J Tarr

2012-01-01

Affective valence influences both our cognition and our perception of the world. Indeed, the speed and quality with which we recognize objects in a visual scene can vary dramatically depending on its affective content. However, affective processing of visual objects has been typically studied using only stimuli with strong affective valences (e.g., guns or roses). Here we explore whether affective valence must be strong or obvious to exert an effect on our perception. We conclude that the maj...

Barrier-free proton transfer in the valence anion of 2'-deoxyadenosine-5'-monophosphate. II. A computational study

Science.gov (United States)

Kobyłecka, Monika; Gu, Jiande; Rak, Janusz; Leszczynski, Jerzy

2008-01-01

The propensity of four representative conformations of 2'-deoxyadenosine-5'-monophosphate (5'-dAMPH) to bind an excess electron has been studied at the B3LYP /6-31++G(d,p) level. While isolated canonical adenine does not support stable valence anions in the gas phase, all considered neutral conformations of 5'-dAMPH form adiabatically stable anions. The type of an anionic 5'-dAMPH state, i.e., the valence, dipole bound, or mixed (valence/dipole bound), depends on the internal hydrogen bond(s) pattern exhibited by a particular tautomer. The most stable anion results from an electron attachment to the neutral syn-south conformer. The formation of this anion is associated with a barrier-free proton transfer triggered by electron attachment and the internal rotation around the C4'-C5' bond. The adiabatic electron affinity of the a&barbelow;south-syn anion is 1.19eV, while its vertical detachment energy is 1.89eV. Our results are compared with the photoelectron spectrum (PES) of 5'-dAMPH- measured recently by Stokes et al., [J. Chem. Phys. 128, 044314 (2008)]. The computational VDE obtained for the most stable anionic structure matches well with the experimental electron binding energy region of maximum intensity. A further understanding of DNA damage might require experimental and computational studies on the systems in which purine nucleotides are engaged in hydrogen bonding.

Iridates and RuCl3 - from Heisenberg antiferromagnets to potential Kitaev spin-liquids

Science.gov (United States)

van den Brink, Jeroen

The observed richness of topological states on the single-electron level prompts the question what kind of topological phases can develop in more strongly correlated, many-body electron systems. Correlation effects, in particular intra- and inter-orbital electron-electron interactions, are very substantial in 3 d transition-metal compounds such as the copper oxides, but the spin-orbit coupling (SOC) is weak. In 5 d transition-metal compounds such as iridates, the interesting situation arises that the SOC and Coulomb interactions meet on the same energy scale. The electronic structure of iridates thus depends on a strong competition between the electronic hopping amplitudes, local energy-level splittings, electron-electron interaction strengths, and the SOC of the Ir 5d electrons. The interplay of these ingredients offers the potential to stabilise relatively well-understood states such as a 2D Heisenberg-like antiferromagnet in Sr2IrO4, but in principle also far more exotic ones, such a topological Kitaev quantum spin liquid, in (hyper)honeycomb iridates. I will discuss the microscopic electronic structures of these iridates, their proximity to idealized Heisenberg and Kitaev models and our contributions to establishing the physical factors that appear to have preempted the realization of quantum spin liquid phases so far and include a discussion on the 4d transition metal chloride RuCl3. Supported by SFB 1143 of the Deutsche Forschungsgemeinschaft.

Intermediate valence spectroscopy

International Nuclear Information System (INIS)

Gunnarsson, O.; Schoenhammer, K.

1987-01-01

Spectroscopic properties of intermediate valence compounds are studied using the Anderson model. Due to the large orbital and spin degeneracy N/sub f/ of the 4f-level, 1/N/sub f/ can be treated as a small parameter. This approach provides exact T = 0 results for the Anderson impurity model in the limit N/sub f/ → ∞, and by adding 1/N/sub f/ corrections some properties can be calculated accurately even for N/sub f/ = 1 or 2. In particular valence photoemission and resonance photoemission spectroscopies are studied. A comparison of theoretical and experimental spectra provides an estimate of the parameters in the model. Core level photoemission spectra provide estimates of the coupling between the f-level and the conduction states and of the f-level occupancy. With these parameters the model gives a fair description of other electron spectroscopies. For typical parameters the model predicts two structures in the f-spectrum, namely one structure at the f-level and one at the Fermi energy. The resonance photoemission calculation gives a photon energy dependence for these two peaks in fair agreement with experiment. The peak at the Fermi energy is partly due to a narrow Kondo resonance, resulting from many-body effects and the presence of a continuous, partly filled conduction band. This resonance is related to a large density of low-lying excitations, which explains the large susceptibility and specific heat observed for these systems at low temperatures. 38 references, 11 figures, 2 tables

Bonding and Moessbauer Isomer Shifts in （Hg,Pb）—1223 Cuprate

Institute of Scientific and Technical Information of China (English)

高发明; 田永君; 谌岩; 李东春; 董海峰; 张思远

2003-01-01

By using the chemical bond theory of dielectric description,the chemical bond parameters of(Hg,Pb)-1223 were calculated.The results show that the(Ba,Sr)-O and Ca-0 types of bond have higher ionic character,while the Cu-O and(Hg,Pb)-0 types of bond have more covalent character.Moessbauer isomer shifts of 57Fe and 119Sn doped in(Hg,Pb)-1223 were calculated by using the chemical environmental factor,he,defined by covalency and electronic polarizability.Four valence state tin and three valence iron sites were identified in 57Fe and 119Sn doped(Hg,Pb)-1223 superconductor.It can be concluded that all of the Fe atoms substitute the Cu at square planar Cu(1) site,Whereas Sn prefers to substitute the square pyramidal Cu(2) site.

Spin-polarized photoemission

International Nuclear Information System (INIS)

Johnson, Peter D.

1997-01-01

Spin-polarized photoemission has developed into a versatile tool for the study of surface and thin film magnetism. In this review, we examine the methodology of the technique and its application to a number of different problems, including both valence band and core level studies. After a detailed review of spin-polarization measurement techniques and the related experimental requirements we consider in detail studies of the bulk properties both above and below the Curie temperature. This section also includes a discussion of observations relating to unique metastable phases obtained via epitaxial growth. The application of the technique to the study of surfaces, both clean and adsorbate covered, is reviewed. The report then examines, in detail, studies of the spin-polarized electronic structure of thin films and the related interfacial magnetism. Finally, observations of spin-polarized quantum well states in non-magnetic thin films are discussed with particular reference to their mediation of the oscillatory exchange coupling in related magnetic multilayers. (author)

Thermal decomposition of [Co(en)3][Fe(CN)6]∙ 2H2O: Topotactic dehydration process, valence and spin exchange mechanism elucidation.

Science.gov (United States)

Trávníček, Zdeněk; Zbořil, Radek; Matiková-Maľarová, Miroslava; Drahoš, Bohuslav; Cernák, Juraj

2013-01-01

The Prussian blue analogues represent well-known and extensively studied group of coordination species which has many remarkable applications due to their ion-exchange, electron transfer or magnetic properties. Among them, Co-Fe Prussian blue analogues have been extensively studied due to the photoinduced magnetization. Surprisingly, their suitability as precursors for solid-state synthesis of magnetic nanoparticles is almost unexplored. In this paper, the mechanism of thermal decomposition of [Co(en)3][Fe(CN)6] ∙∙ 2H2O (1a) is elucidated, including the topotactic dehydration, valence and spins exchange mechanisms suggestion and the formation of a mixture of CoFe2O4-Co3O4 (3:1) as final products of thermal degradation. The course of thermal decomposition of 1a in air atmosphere up to 600°C was monitored by TG/DSC techniques, (57)Fe Mössbauer and IR spectroscopy. As first, the topotactic dehydration of 1a to the hemihydrate [Co(en)3][Fe(CN)6] ∙∙ 1/2H2O (1b) occurred with preserving the single-crystal character as was confirmed by the X-ray diffraction analysis. The consequent thermal decomposition proceeded in further four stages including intermediates varying in valence and spin states of both transition metal ions in their structures, i.e. [Fe(II)(en)2(μ-NC)Co(III)(CN)4], Fe(III)(NH2CH2CH3)2(μ-NC)2Co(II)(CN)3] and Fe(III)[Co(II)(CN)5], which were suggested mainly from (57)Fe Mössbauer, IR spectral and elemental analyses data. Thermal decomposition was completed at 400°C when superparamagnetic phases of CoFe2O4 and Co3O4 in the molar ratio of 3:1 were formed. During further temperature increase (450 and 600°C), the ongoing crystallization process gave a new ferromagnetic phase attributed to the CoFe2O4-Co3O4 nanocomposite particles. Their formation was confirmed by XRD and TEM analyses. In-field (5 K / 5 T) Mössbauer spectrum revealed canting of Fe(III) spin in almost fully inverse spinel structure of CoFe2O4. It has been found that the thermal

Structure and electron-ion correlation of liquid germanium

Energy Technology Data Exchange (ETDEWEB)

Kawakita, Y. [Faculty of Sciences, Kyushu University, 4-2-1 Ropponmatsu, Fukuoka 810-8560 (Japan)]. E-mail: kawakita@rc.kyushu-u.ac.jp; Fujita, S. [Graduate School of Sciences, Kyushu University, 4-2-1 Ropponmatsu, Fukuoka 810-8560 (Japan); Kohara, S. [Japan Synchrotron Radiation Research Institute, 1-1-1 Kouto Mikazuki-cho, Hyogo 679-5198 (Japan); Ohshima, K. [Graduate School of Sciences, Kyushu University, 4-2-1 Ropponmatsu, Fukuoka 810-8560 (Japan); Fujii, H. [Graduate School of Sciences, Kyushu University, 4-2-1 Ropponmatsu, Fukuoka 810-8560 (Japan); Yokota, Y. [Graduate School of Sciences, Kyushu University, 4-2-1 Ropponmatsu, Fukuoka 810-8560 (Japan); Takeda, S. [Faculty of Sciences, Kyushu University, 4-2-1 Ropponmatsu, Fukuoka 810-8560 (Japan)

2005-08-15

Structure factor of liquid germanium (Ge) has a shoulder at {theta} = 3.2 A{sup -1} in the high-momentum-transfer region of the first peak. To investigate the origin of such a non-simplicity in the structure, high energy X-ray diffraction measurements have been performed using 113.26 keV incident X-ray, at BL04B2 beamline of SPring-8. By a combination of the obtained structure factor with the reported neutron diffraction data, charge density function and electron-ion partial structure factor have been deduced. The peak position of the charge distribution is located at about 1 A, rather smaller r value than the half value of nearest neighbor distance ({approx}2.7 A), which suggests that valence electrons of liquid Ge play a role of screening electrons around a metallic ion rather than covalently bonding electrons.

Time-resolved spectroscopic characterization of photo-induced valence tautomerism for a cobalt dioxolene complex

Science.gov (United States)

Gentili, Pier Luigi; Bussotti, Laura; Righini, Roberto; Beni, Alessandra; Bogani, Lapo; Dei, Andrea

2005-07-01

The valence tautomerism of low-spin Co III(Cat-N-BQ)(Cat-N-SQ) (where Cat-N-BQ is 2-(2-hydroxy-3,5-di- tert-butylphenylimino)-4,6-di- tert-butylcyclohexa-3,5-dienone and Cat-N-SQ is the dianionic radical analogue) was investigated by means of UV-vis pump-probe transient absorption spectroscopy and 1H NMR technique in chloroform and dichloromethane. By exciting the CT transition of the complex at 480 nm, an intramolecular electron transfer process is selectively triggered. The photo-induced charge transfer is pursued by a cascade of two main molecular events characterized by the ultrafast transient absorption spectroscopy: the first gives rise to the metastable high-spin Co II(Cat-N-BQ) 2 that, secondly, reaches the chemical equilibrium with the reactant species. The rate constant of back valence tautomerization estimated by measuring the lifetime of high-spin Co II(Cat-N-BQ) 2 species and the equilibrium constant for the Co III(Cat-N-BQ)(Cat-N-SQ) ⇄ Co II(Cat-N-BQ) 2 interconversion, is significantly large (on the order of 10 9 s -1). It is interpreted under the point of view of the theory formulated by Jortner and Buhks et al. for non-adiabatic radiationless processes.

Time-resolved spectroscopic characterization of photo-induced valence tautomerism for a cobalt-dioxolene complex

International Nuclear Information System (INIS)

Gentili, Pier Luigi; Bussotti, Laura; Righini, Roberto; Beni, Alessandra; Bogani, Lapo; Dei, Andrea

2005-01-01

The valence tautomerism of low-spin Co III (Cat-N-BQ)(Cat-N-SQ) (where Cat-N-BQ is 2-(2-hydroxy-3,5-di-tert-butylphenylimino)-4,6-di-tert-butylcyclohexa-3, 5-dien one and Cat-N-SQ is the dianionic radical analogue) was investigated by means of UV-vis pump-probe transient absorption spectroscopy and 1 H NMR technique in chloroform and dichloromethane. By exciting the CT transition of the complex at 480 nm, an intramolecular electron transfer process is selectively triggered. The photo-induced charge transfer is pursued by a cascade of two main molecular events characterized by the ultrafast transient absorption spectroscopy: the first gives rise to the metastable high-spin Co II (Cat-N-BQ) 2 that, secondly, reaches the chemical equilibrium with the reactant species. The rate constant of back valence tautomerization estimated by measuring the lifetime of high-spin Co II (Cat-N-BQ) 2 species and the equilibrium constant for the Co III (Cat-N-BQ)(Cat-N-SQ) Co II (Cat-N-BQ) 2 interconversion, is significantly large (on the order of 10 9 s -1 ). It is interpreted under the point of view of the theory formulated by Jortner and Buhks et al. for non-adiabatic radiationless processes

Uranium(III)-carbon multiple bonding supported by arene δ-bonding in mixed-valence hexauranium nanometre-scale rings.

Science.gov (United States)

Wooles, Ashley J; Mills, David P; Tuna, Floriana; McInnes, Eric J L; Law, Gareth T W; Fuller, Adam J; Kremer, Felipe; Ridgway, Mark; Lewis, William; Gagliardi, Laura; Vlaisavljevich, Bess; Liddle, Stephen T

2018-05-29

Despite the fact that non-aqueous uranium chemistry is over 60 years old, most polarised-covalent uranium-element multiple bonds involve formal uranium oxidation states IV, V, and VI. The paucity of uranium(III) congeners is because, in common with metal-ligand multiple bonding generally, such linkages involve strongly donating, charge-loaded ligands that bind best to electron-poor metals and inherently promote disproportionation of uranium(III). Here, we report the synthesis of hexauranium-methanediide nanometre-scale rings. Combined experimental and computational studies suggest overall the presence of formal uranium(III) and (IV) ions, though electron delocalisation in this Kramers system cannot be definitively ruled out, and the resulting polarised-covalent U = C bonds are supported by iodide and δ-bonded arene bridges. The arenes provide reservoirs that accommodate charge, thus avoiding inter-electronic repulsion that would destabilise these low oxidation state metal-ligand multiple bonds. Using arenes as electronic buffers could constitute a general synthetic strategy by which to stabilise otherwise inherently unstable metal-ligand linkages.

Characterization of photo-induced valence tautomerism in a cobalt-dioxolene complex by ultrafast spectroscopy

International Nuclear Information System (INIS)

Beni, A; Bogani, L; Bussotti, L; Dei, A; Gentili, P L; Righini, R

2005-01-01

The valence tautomerism of low-spin Co III (Cat-N-BQ)(Cat-N-SQ) was investigated by means of UV-vis pump-probe transient absorption spectroscopy in chloroform. By exciting the CT transition of the complex at 480 nm, an intramolecular electron transfer process is selectively triggered. The photo-induced charge transfer is pursued by a cascade of two main molecular events characterized by the ultrafast transient absorption spectroscopy: the first gives rise to the metastable high-spin Co II (Cat-N-BQ) 2 that, secondly, reaches the chemical equilibrium with the reactant species

Characterization of photo-induced valence tautomerism in a cobalt-dioxolene complex by ultrafast spectroscopy

Science.gov (United States)

Beni, A.; Bogani, L.; Bussotti, L.; Dei, A.; Gentili, P. L.; Righini, R.

2005-01-01

The valence tautomerism of low-spin CoIII(Cat-N-BQ)(Cat-N-SQ) was investigated by means of UV-vis pump-probe transient absorption spectroscopy in chloroform. By exciting the CT transition of the complex at 480 nm, an intramolecular electron transfer process is selectively triggered. The photo-induced charge transfer is pursued by a cascade of two main molecular events characterized by the ultrafast transient absorption spectroscopy: the first gives rise to the metastable high-spin CoII(Cat-N-BQ)2 that, secondly, reaches the chemical equilibrium with the reactant species.

Vibrational signatures of cation-anion hydrogen bonding in ionic liquids: a periodic density functional theory and molecular dynamics study.

Science.gov (United States)

Mondal, Anirban; Balasubramanian, Sundaram

2015-02-05

Hydrogen bonding in alkylammonium based protic ionic liquids was studied using density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations. Normal-mode analysis within the harmonic approximation and power spectra of velocity autocorrelation functions were used as tools to obtain the vibrational spectra in both the gas phase and the crystalline phases of these protic ionic liquids. The hydrogen bond vibrational modes were identified in the 150-240 cm(-1) region of the far-infrared (far-IR) spectra. A blue shift in the far-IR mode was observed with an increasing number of hydrogen-bonding sites on the cation; the exact peak position is modulated by the cation-anion hydrogen bond strength. Sub-100 cm(-1) bands in the far-IR spectrum are assigned to the rattling motion of the anions. Calculated NMR chemical shifts of the acidic protons in the crystalline phase of these salts also exhibit the signature of cation-anion hydrogen bonding.

Transmission through a potential barrier in Luttinger liquids with a topological spin gap

Science.gov (United States)

Kainaris, Nikolaos; Carr, Sam T.; Mirlin, Alexander D.

2018-03-01

We study theoretically the transport of the one-dimensional single-channel interacting electron gas through a strong potential barrier in the parameter regime where the spin sector of the low-energy theory is gapped by interaction (Luther-Emery liquid). There are two distinct phases of this nature, of which one is of particular interest as it exhibits nontrivial interaction-induced topological properties. Focusing on this phase and using bosonization and an expansion in the tunneling strength we calculate the conductance through the barrier as a function of the temperature as well as the local density of states (LDOS) at the barrier. Our main result concerns the mechanism of bound-state-mediated tunneling. The characteristic feature of the topological phase is the emergence of protected zero-energy bound states with fractional spin located at the impurity position. By flipping this fractional spin, single electrons can tunnel across the impurity even though the bulk spectrum for spin excitations is gapped. This results in a finite LDOS below the bulk gap and in a nonmonotonic behavior of the conductance. The system represents an important physical example of an interacting symmetry-protected topological phase, which combines features of a topological spin insulator and a topological charge metal, in which the topology can be probed by measuring transport properties.

Giant Viscosity Enhancement in a Spin-Polarized Fermi Liquid

International Nuclear Information System (INIS)

Akimoto, H.; Xia, J. S.; Adams, E. D.; Sullivan, N. S.; Candela, D.; Mullin, W. J.

2007-01-01

The viscosity is measured for a Fermi liquid, a dilute 3 He- 4 He mixture, under extremely high magnetic field/temperature conditions (B≤14.8 T, T≥1.5 mK). The spin-splitting energy μB is substantially greater than the Fermi energy k B T F ; as a consequence the polarization tends to unity and s-wave quasiparticle scattering is suppressed for T F . Using a novel composite vibrating-wire viscometer an enhancement of the viscosity is observed by a factor of more than 500 over its low-field value. Good agreement is found between the measured viscosity and theoretical predictions based upon a t-matrix formalism

Analysis of the valence electronic structures and calculation of the physical properties of Fe,Co,and Ni

Institute of Scientific and Technical Information of China (English)

无

2009-01-01

The valence electronic structures of Fe, Co and Ni have been investigated with Empirical Electron Theory of Solids and Molecules. The magnetic moments, Curie temperature, cohesive energy and melting point have been calculated according to the valence electronic structure. These calculations fit the experimental data very well. Based on the calculations, the magnetic moments are proportional to the number of 3d magnetic electrons. Curie temperatures are related to the magnetic electrons and the bond lengths between magnetic atoms. Cohesive energies increase with the increase of the number of covalent electrons, and the decrease of the number of magnetic and dumb pair electrons. The melting point is mainly related to the number of covalent electron pairs distributed in the strongest bond. The contribution from the lattice electrons is very small, the dumb pair electrons weaken the melting point; however, the contribution to melting point of the magnetic electrons can be neglected. It reveals that the magnetic and thermal properties are closely related to the valence electronic structures, and the changes or transitions between the electrons obviously affect the physical properties.

Valence evaluation with approaching or withdrawing cues: directly testing valence-arousal conflict theory.

Science.gov (United States)

Wang, Yan Mei; Li, Ting; Li, Lin

2017-07-19

The valence-arousal conflict theory assumes that both valence and arousal will trigger approaching or withdrawing tendencies. It also predicts that the speed of processing emotional stimuli will depend on whether valence and arousal trigger conflicting or congruent motivational tendencies. However, most previous studies have provided evidence of the interaction between valence and arousal only, and have not provided direct proof of the interactive links between valence, arousal and motivational tendencies. The present study provides direct evidence for the relationship between approach-withdrawal tendencies and the valence-arousal conflict. In an empirical test, participants were instructed to judge the valence of emotional words after visual-spatial cues that appeared to be either approaching or withdrawing from participants. A three-way interaction (valence, arousal, and approach-withdrawal tendency) was observed such that the response time was shorter if participants responded to a negative high-arousal stimulus after a withdrawing cue, or to a positive low-arousal stimulus after an approaching cue. These findings suggest that the approach-withdrawal tendency indeed plays a crucial role in valence-arousal conflict, and that the effect depends on the congruency of valence, arousal and tendency at an early stage of processing.

Moments of nucleon spin-dependent generalized parton distributions

International Nuclear Information System (INIS)

Schroers, W.; Brower, R.C.; Dreher, P.; Edwards, R.; Fleming, G.; Haegler, Ph.; Heller, U.M.; Lippert, Th.; Negele, J.W.; Pochinsky, A.V.; Renner, D.B.; Richards, D.; Schilling, K.

2004-01-01

We present a lattice measurement of the first two moments of the spin-dependent GPD H∼(x, ξ, t). From these we obtain the axial coupling constant and the second moment of the spin-dependent forward parton distribution. The measurements are done in full QCD using Wilson fermions. In addition, we also present results from a first exploratory study of full QCD using Asqtad sea and domain-wall valence fermions

Strength and reliability of low temperature transient liquid phase bonded Cu-Sn-Cu interconnects

DEFF Research Database (Denmark)

Brincker, Mads; Söhl, Stefan; Eisele, Ronald

2017-01-01

As power electronic devices have tendencies to operate at higher temperatures and current densities, the demand for reliable and efficient packaging technologies are ever increasing. This paper reports the studies on application of transient liquid phase (TLP) bonding of CuSnCu systems...

Chiral Spin-Density Wave, Spin-Charge-Chern Liquid, and d+id Superconductivity in 1/4-Doped Correlated Electronic Systems on the Honeycomb Lattice

Directory of Open Access Journals (Sweden)

Shenghan Jiang

2014-09-01

Full Text Available Recently, two interesting candidate quantum phases—the chiral spin-density wave state featuring anomalous quantum Hall effect and the d+id superconductor—were proposed for the Hubbard model on the honeycomb lattice at 1/4 doping. Using a combination of exact diagonalization, density matrix renormalization group, the variational Monte Carlo method, and quantum field theories, we study the quantum phase diagrams of both the Hubbard model and the t-J model on the honeycomb lattice at 1/4 doping. The main advantage of our approach is the use of symmetry quantum numbers of ground-state wave functions on finite-size systems (up to 32 sites to sharply distinguish different quantum phases. Our results show that for 1≲U/t<40 in the Hubbard model and for 0.1spin-density wave state or a spin-charge-Chern liquid, but not a d+id superconductor. However, in the t-J model, upon increasing J, the system goes through a first-order phase transition at J/t=0.80(2 into the d+id superconductor. Here, the spin-charge-Chern liquid state is a new type of topologically ordered quantum phase with Abelian anyons and fractionalized excitations. Experimental signatures of these quantum phases, such as tunneling conductance, are calculated. These results are discussed in the context of 1/4-doped graphene systems and other correlated electronic materials on the honeycomb lattice.

Another way of looking at bonding on bimetallic surfaces: the role of spin polarization of surface metal d states

International Nuclear Information System (INIS)

Escano, M C; Nguyen, T Q; Nakanishi, H; Kasai, H

2009-01-01

The nature of electronic and chemical properties of an unstrained Pt monolayer on a 3d transition metal substrate, M (M = Cr, Mn, Fe), is studied using spin-polarized density functional theory calculations. High spin polarization of Pt d states is noted, verifying the magnetization induced on Pt, which is observed to be responsible for redirecting the analysis of bond formation on a metal surface towards a different perspective. While the shift in the Pt d band center (the average energy of the Pt d band, commonly used to predict the reactivity of surfaces) does give the expected trend in adsorbate (oxygen) chemisorption energy across the bimetallic surfaces in this work, our results show that for spin-polarized Pt d states, the variation in strength of adsorption with respect to the Fermi level density of states is more predictive of Pt chemisorption properties. Hence, this study introduces a scheme for analyzing trends in reactivity of bimetallic surfaces where adsorption energies are used as reactivity parameters and where spin polarization effects cannot be neglected. (fast track communication)

Spin-Mechatronics

Science.gov (United States)

Matsuo, Mamoru; Saitoh, Eiji; Maekawa, Sadamichi

2017-01-01

We investigate the interconversion phenomena between spin and mechanical angular momentum in moving objects. In particular, the recent results on spin manipulation and spin-current generation by mechanical motion are examined. In accelerating systems, spin-dependent gauge fields emerge, which enable the conversion from mechanical angular momentum into spins. Such a spin-mechanical effect is predicted by quantum theory in a non-inertial frame. Experiments which confirm the effect, i.e., the resonance frequency shift in nuclear magnetic resonance, the stray field measurement of rotating metals, and electric voltage generation in liquid metals, are discussed.

Calculation of nuclear spin-spin coupling constants using frozen density embedding

Energy Technology Data Exchange (ETDEWEB)

Götz, Andreas W., E-mail: agoetz@sdsc.edu [San Diego Supercomputer Center, University of California San Diego, 9500 Gilman Dr MC 0505, La Jolla, California 92093-0505 (United States); Autschbach, Jochen [Department of Chemistry, University at Buffalo, State University of New York, Buffalo, New York 14260-3000 (United States); Visscher, Lucas, E-mail: visscher@chem.vu.nl [Amsterdam Center for Multiscale Modeling (ACMM), VU University Amsterdam, Theoretical Chemistry, De Boelelaan 1083, 1081 HV Amsterdam (Netherlands)

2014-03-14

We present a method for a subsystem-based calculation of indirect nuclear spin-spin coupling tensors within the framework of current-spin-density-functional theory. Our approach is based on the frozen-density embedding scheme within density-functional theory and extends a previously reported subsystem-based approach for the calculation of nuclear magnetic resonance shielding tensors to magnetic fields which couple not only to orbital but also spin degrees of freedom. This leads to a formulation in which the electron density, the induced paramagnetic current, and the induced spin-magnetization density are calculated separately for the individual subsystems. This is particularly useful for the inclusion of environmental effects in the calculation of nuclear spin-spin coupling constants. Neglecting the induced paramagnetic current and spin-magnetization density in the environment due to the magnetic moments of the coupled nuclei leads to a very efficient method in which the computationally expensive response calculation has to be performed only for the subsystem of interest. We show that this approach leads to very good results for the calculation of solvent-induced shifts of nuclear spin-spin coupling constants in hydrogen-bonded systems. Also for systems with stronger interactions, frozen-density embedding performs remarkably well, given the approximate nature of currently available functionals for the non-additive kinetic energy. As an example we show results for methylmercury halides which exhibit an exceptionally large shift of the one-bond coupling constants between {sup 199}Hg and {sup 13}C upon coordination of dimethylsulfoxide solvent molecules.

Hydrogen-bonded networks of [Fe(bpp)2]2+ spin crossover complexes and dicarboxylate anions: structural and photomagnetic properties.

Science.gov (United States)

Jornet-Mollá, Verónica; Duan, Yan; Giménez-Saiz, Carlos; Waerenborgh, João C; Romero, Francisco M

2016-11-28

The paper reports the syntheses, crystal structures, thermal and (photo)magnetic properties of spin crossover salts of formula [Fe(bpp) 2 ](C 6 H 8 O 4 )·4H 2 O (1·4H 2 O), [Fe(bpp) 2 ](C 8 H 4 O 4 )·2CH 3 OH·H 2 O (2·2MeOH·H 2 O) and [Fe(bpp) 2 ](C 8 H 4 O 4 )·5H 2 O (2·5H 2 O) (bpp = 2,6-bis(pyrazol-3yl)pyridine; C 6 H 8 O 4 = adipate dianion; C 8 H 4 O 4 = terephthalate dianion). The salts exhibit an intricate network of hydrogen bonds between low-spin iron(ii) complexes and carboxylate dianions, with solvent molecules sitting in the voids. Desolvation is accompanied by a low-spin (LS) to high-spin (HS) transformation in the materials. The dehydrated phase 2 undergoes a two-step transition with a second step showing thermal hysteresis (T 1/2 ↑ = 139 K and T 1/2 ↓ = 118 K). 2 displays a quantitative LS to HS photomagnetic conversion, with a T(LIESST) value of 63 K.

Reactive force field simulation of proton diffusion in BaZrO{sub 3} using an empirical valence bond approach

Energy Technology Data Exchange (ETDEWEB)

Raiteri, Paolo; Gale, Julian D [Nanochemistry Research Institute, Department of Chemistry, Curtin University, GPO Box 1987, Perth, WA 6845 (Australia); Bussi, Giovanni, E-mail: paolo@ivec.org, E-mail: julian@ivec.org [Scuola Internazionale Superiore di Studi Avanzati (SISSA), Via Bonomea 265, 34136 Trieste (Italy)

2011-08-24

A new reactive force field to describe proton diffusion within the solid oxide fuel cell material BaZrO{sub 3} has been derived. Using a quantum mechanical potential energy surface, the parameters of an interatomic potential model to describe hydroxyl groups within both pure and yttrium-doped BaZrO{sub 3} have been determined. Reactivity is then incorporated through the use of the empirical valence bond model. Molecular dynamics simulations (EVB-MD) have been performed to explore the diffusion of hydrogen using a stochastic thermostat and barostat whose equations are extended to the isostress-isothermal ensemble. In the low concentration limit, the presence of yttrium is found not to significantly influence the diffusivity of hydrogen, despite the proton having a longer residence time at oxygen adjacent to the dopant. This lack of influence is due to the fact that trapping occurs infrequently, even when the proton diffuses through octahedra adjacent to the dopant. The activation energy for diffusion is found to be 0.42 eV, in good agreement with experimental values, though the prefactor is slightly underestimated.

Qgui: A high-throughput interface for automated setup and analysis of free energy calculations and empirical valence bond simulations in biological systems.

Science.gov (United States)

Isaksen, Geir Villy; Andberg, Tor Arne Heim; Åqvist, Johan; Brandsdal, Bjørn Olav

2015-07-01

Structural information and activity data has increased rapidly for many protein targets during the last decades. In this paper, we present a high-throughput interface (Qgui) for automated free energy and empirical valence bond (EVB) calculations that use molecular dynamics (MD) simulations for conformational sampling. Applications to ligand binding using both the linear interaction energy (LIE) method and the free energy perturbation (FEP) technique are given using the estrogen receptor (ERα) as a model system. Examples of free energy profiles obtained using the EVB method for the rate-limiting step of the enzymatic reaction catalyzed by trypsin are also shown. In addition, we present calculation of high-precision Arrhenius plots to obtain the thermodynamic activation enthalpy and entropy with Qgui from running a large number of EVB simulations. Copyright © 2015 Elsevier Inc. All rights reserved.

Haldane to Dimer Phase Transition in the Spin-1 Haldane System with Bond-Alternating Nearest-Neighbor and Uniform Next-Nearest-Neighbor Exchange Interactions

OpenAIRE

Takashi, Tonegawa; Makoto, Kaburagi; Takeshi, Nakao; Department of Physics, Faculty of Science, Kobe University; Faculty of Cross-Cultural Studies, Kobe University; Department of Physics, Faculty of Science, Kobe University

1995-01-01

The Haldane to dimer phase transition is studied in the spin-1 Haldane system with bond-alternating nearest-neighbor and uniform next-nearest-neighbor exchange interactions, where both interactions are antiferromagnetic and thus compete with each other. By using a method of exact diagonalization, the ground-state phase diagram on the ratio of the next-nearest-neighbor interaction constant to the nearest-neighbor one versus the bond-alternation parameter of the nearest-neighbor interactions is...

Valence mixing in YbCuAl: a case study

International Nuclear Information System (INIS)

Mattens, W.

1980-01-01

Results are presented of a study of the valence state of Yb in the intermetallic compound YbCuAl. Both macroscopic physical properties (magnetic susceptibility, heat capacity, thermal expansion, electric resistivity) and microscopic physical properties (neutron inelastic scattering, nuclear magnetic resonance) are determined. The results are compared with a local Fermi liquid theory. (G.T.H.)

NATO Advanced Study Institute on Mixed-Valence Compounds : Theory and Applications in Chemistry, Physics, Geology, and Biology

CERN Document Server

1980-01-01

It has been a decade since two seminal reviews demonstrated that mixed-valence compounds share many unique and fascinating features. The insight pro­ vided by those early works has promoted a great deal of both experimental and theoretical study. As a result of extensive efforts, our understanding of the bonding and properties of mixed-valence compounds has advanced substantially. There has been no compre­ hensive treatment of mixed-valence compounds since 1967, and the meeting convened at Oxford in September, 1979, provided a unique opportunity to examine the subject and its many ramifications. Mixed-valence compounds play an important role in many fields. Although the major impact of the subject has been in chemistry, its importance has become increasingly clear in solid state physics, geology, and biology. Extensive interest and effort in the field of molecular metals has demonstrated that mixed-valency is a prerequisite for high elec­ trical conductivity. The intense colors of many minerals have been s...

ESR studies on the spin-liquid candidate κ-(BEDT-TTF)2Cu2(CN)3: Anomalous response below T=8 K

International Nuclear Information System (INIS)

Padmalekha, K.G.; Blankenhorn, M.; Ivek, T.; Bogani, L.; Schlueter, J.A.; Dressel, M.

2015-01-01

The organic conductor κ-(BEDT-TTF) 2 Cu 2 (CN) 3 seems to form a quantum spin liquid, although at low temperatures unusual properties are seen in the charge, spin and lattice degrees of freedom. Here we report results of X-band ESR studies of κ-(BEDT-TTF) 2 Cu 2 (CN) 3 single crystals as a function of temperature and angle. We find indications of two anisotropic relaxation mechanisms at low temperatures and compare them to the spin-liquid behavior observed in other strongly correlated systems. In addition, we can recognize charge inhomogeneities in the copper ions of the anion layer. This disorder might be linked to the dielectric response measured in this compound

ESR studies on the spin-liquid candidate κ-(BEDT-TTF)2Cu2(CN)3: Anomalous response below T=8 K

Science.gov (United States)

Padmalekha, K. G.; Blankenhorn, M.; Ivek, T.; Bogani, L.; Schlueter, J. A.; Dressel, M.

2015-03-01

The organic conductor κ-(BEDT-TTF)2Cu2(CN)3 seems to form a quantum spin liquid, although at low temperatures unusual properties are seen in the charge, spin and lattice degrees of freedom. Here we report results of X-band ESR studies of κ-(BEDT-TTF)2Cu2(CN)3 single crystals as a function of temperature and angle. We find indications of two anisotropic relaxation mechanisms at low temperatures and compare them to the spin-liquid behavior observed in other strongly correlated systems. In addition, we can recognize charge inhomogeneities in the copper ions of the anion layer. This disorder might be linked to the dielectric response measured in this compound.

Conduction-band valley spin splitting in single-layer H-T l2O

Science.gov (United States)

Ma, Yandong; Kou, Liangzhi; Du, Aijun; Huang, Baibiao; Dai, Ying; Heine, Thomas

2018-02-01

Despite numerous studies, coupled spin and valley physics is currently limited to two-dimensional (2D) transition-metal dichalcogenides (TMDCs). Here, we predict an exceptional 2D valleytronic material associated with the spin-valley coupling phenomena beyond 2D TMDCs—single-layer (SL) H-T l2O . It displays large valley spin splitting (VSS), significantly larger than that of 2D TMDCs, and a finite band gap, which are both critically attractive for the integration of valleytronics and spintronics. More importantly, in sharp contrast to all the experimentally confirmed 2D valleytronic materials, where the strong valence-band VSS (0.15-0.46 eV) supports the spin-valley coupling, the VSS in SL H-T l2O is pronounced in its conduction band (0.61 eV), but negligibly small in its valence band (21 meV), thus opening a way for manipulating the coupled spin and valley physics. Moreover, SL H-T l2O possesses extremely high carrier mobility, as large as 9.8 ×103c m2V-1s-1 .

Ab initio study of electron-ion structure factors in binary liquids with different types of chemical bonding

International Nuclear Information System (INIS)

Klevets, Ivan; Bryk, Taras

2014-01-01

Electron-ion structure factors, calculated in ab initio molecular dynamics simulations, are reported for several binary liquids with different kinds of chemical bonding: metallic liquid alloy Bi–Pb, molten salt RbF, and liquid water. We derive analytical expressions for the long-wavelength asymptotes of the partial electron-ion structure factors of binary systems and show that the analytical results are in good agreement with the ab initio simulation data. The long-wavelength behaviour of the total charge structure factors for the three binary liquids is discussed

Thermodynamics of hydrogen bonding and van der Waals interactions of organic solutes in solutions of imidazolium based ionic liquids: “Structure-property” relationships

International Nuclear Information System (INIS)

Varfolomeev, Mikhail A.; Khachatrian, Artashes A.; Akhmadeev, Bulat S.; Solomonov, Boris N.

2016-01-01

Highlights: • Solution enthalpies of organic solutes in imidazolium based ionic liquids were measured. • van der Waals interactions scale of imidazolium based ionic liquids was proposed. • Enthalpies of solvation of organic solutes in ionic liquids were determined. • Hydrogen bond enthalpies of organic solutes with ionic liquids were calculated. • Relationships between structure of ionic liquids and thermochemical data were obtained. - Abstract: In the present work thermochemistry of intermolecular interactions of organic compounds in solutions of imidazolium based ionic liquids (ILs) has been studied using solution calorimetry method. Enthalpies of solution at infinite dilution of non-polar (alkanes, aromatic hydrocarbons) and polar (alcohols, amides, and etc.) organic solutes in two ionic liquids 1-butyl-3-methylimidazolium tetrafluoroborate and 1-butyl-3-methylimidazolium trifluoromethanesulfonate were measured at 298.15 K. The scale of van der Waals interactions of imidazolium based ILs has been proposed on the basis of solution enthalpies of n-alkanes in their media. The effect of the cation and anion structure of ILs on the enthalpies of solvation was analyzed. Enthalpies of hydrogen bonding of organic solutes with imidazolium based ILs were determined. It has been shown that these values are close to zero for proton acceptor solutes. At the same time, enthalpies of hydrogen bonding of proton donor solutes with ionic liquids are increased depending the anion: tetrafluoroborate ≈ bis(trifluoromethylsulfonyl)imide < 2-(2-methoxyethoxy)ethyl sulfate < trifluoromethanesulfonate. Enthalpies of van der Waals interactions and hydrogen bonding in the solutions of imidazolium based ionic liquids were compared with the same data for molecular solvents.

Thermodynamics of hydrogen bonding and van der Waals interactions of organic solutes in solutions of imidazolium based ionic liquids: “Structure-property” relationships

Energy Technology Data Exchange (ETDEWEB)

Varfolomeev, Mikhail A., E-mail: vma.ksu@gmail.com; Khachatrian, Artashes A.; Akhmadeev, Bulat S.; Solomonov, Boris N.

2016-06-10

Highlights: • Solution enthalpies of organic solutes in imidazolium based ionic liquids were measured. • van der Waals interactions scale of imidazolium based ionic liquids was proposed. • Enthalpies of solvation of organic solutes in ionic liquids were determined. • Hydrogen bond enthalpies of organic solutes with ionic liquids were calculated. • Relationships between structure of ionic liquids and thermochemical data were obtained. - Abstract: In the present work thermochemistry of intermolecular interactions of organic compounds in solutions of imidazolium based ionic liquids (ILs) has been studied using solution calorimetry method. Enthalpies of solution at infinite dilution of non-polar (alkanes, aromatic hydrocarbons) and polar (alcohols, amides, and etc.) organic solutes in two ionic liquids 1-butyl-3-methylimidazolium tetrafluoroborate and 1-butyl-3-methylimidazolium trifluoromethanesulfonate were measured at 298.15 K. The scale of van der Waals interactions of imidazolium based ILs has been proposed on the basis of solution enthalpies of n-alkanes in their media. The effect of the cation and anion structure of ILs on the enthalpies of solvation was analyzed. Enthalpies of hydrogen bonding of organic solutes with imidazolium based ILs were determined. It has been shown that these values are close to zero for proton acceptor solutes. At the same time, enthalpies of hydrogen bonding of proton donor solutes with ionic liquids are increased depending the anion: tetrafluoroborate ≈ bis(trifluoromethylsulfonyl)imide < 2-(2-methoxyethoxy)ethyl sulfate < trifluoromethanesulfonate. Enthalpies of van der Waals interactions and hydrogen bonding in the solutions of imidazolium based ionic liquids were compared with the same data for molecular solvents.

Time-resolved spectroscopic characterization of photo-induced valence tautomerism for a cobalt-dioxolene complex

Energy Technology Data Exchange (ETDEWEB)

Gentili, Pier Luigi [LENS, Universita di Firenze, Via Nello Carrara 1, 50019 Sesto Fiorentino, Firenze (Italy)], E-mail: gentili@lens.unifi.it; Bussotti, Laura [LENS, Universita di Firenze, Via Nello Carrara 1, 50019 Sesto Fiorentino, Firenze (Italy); Righini, Roberto [LENS, Universita di Firenze, Via Nello Carrara 1, 50019 Sesto Fiorentino, Firenze (Italy); Dipartimento di Chimica, Universita di Firenze, Via della Lastruccia 3, 50019 Sesto Fiorentino, Firenze (Italy)], E-mail: righini@lens.unifi.it; Beni, Alessandra [Dipartimento di Chimica, Universita di Firenze, Via della Lastruccia 3, 50019 Sesto Fiorentino, Firenze (Italy); Bogani, Lapo [Dipartimento di Chimica, Universita di Firenze, Via della Lastruccia 3, 50019 Sesto Fiorentino, Firenze (Italy); Dei, Andrea [Dipartimento di Chimica, Universita di Firenze, Via della Lastruccia 3, 50019 Sesto Fiorentino, Firenze (Italy)

2005-07-18

The valence tautomerism of low-spin Co{sup III}(Cat-N-BQ)(Cat-N-SQ) (where Cat-N-BQ is 2-(2-hydroxy-3,5-di-tert-butylphenylimino)-4,6-di-tert-butylcyclohexa-3, 5-dien one and Cat-N-SQ is the dianionic radical analogue) was investigated by means of UV-vis pump-probe transient absorption spectroscopy and {sup 1}H NMR technique in chloroform and dichloromethane. By exciting the CT transition of the complex at 480 nm, an intramolecular electron transfer process is selectively triggered. The photo-induced charge transfer is pursued by a cascade of two main molecular events characterized by the ultrafast transient absorption spectroscopy: the first gives rise to the metastable high-spin Co{sup II}(Cat-N-BQ){sub 2} that, secondly, reaches the chemical equilibrium with the reactant species. The rate constant of back valence tautomerization estimated by measuring the lifetime of high-spin Co{sup II}(Cat-N-BQ){sub 2} species and the equilibrium constant for the Co{sup III}(Cat-N-BQ)(Cat-N-SQ) <-> Co{sup II}(Cat-N-BQ){sub 2} interconversion, is significantly large (on the order of 10{sup 9} s{sup -1}). It is interpreted under the point of view of the theory formulated by Jortner and Buhks et al. for non-adiabatic radiationless processes.

Quantum spin correction scheme based on spin-correlation functional for Kohn-Sham spin density functional theory

International Nuclear Information System (INIS)

Yamanaka, Shusuke; Takeda, Ryo; Nakata, Kazuto; Takada, Toshikazu; Shoji, Mitsuo; Kitagawa, Yasutaka; Yamaguchi, Kizashi

2007-01-01

We present a simple quantum correction scheme for ab initio Kohn-Sham spin density functional theory (KS-SDFT). This scheme is based on a mapping from ab initio results to a Heisenberg model Hamiltonian. The effective exchange integral is estimated by using energies and spin correlation functionals calculated by ab initio KS-SDFT. The quantum-corrected spin-correlation functional is open to be designed to cover specific quantum spin fluctuations. In this article, we present a simple correction for dinuclear compounds having multiple bonds. The computational results are discussed in relation to multireference (MR) DFT, by which we treat the quantum many-body effects explicitly

Characterization of photo-induced valence tautomerism in a cobalt-dioxolene complex by ultrafast spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Beni, A [Dipartimento di Chimica, Universita di Firenze, via della Lastruccia 3, 50019 Sesto Fiorentino, Florence (Italy); Bogani, L [Dipartimento di Chimica, Universita di Firenze, via della Lastruccia 3, 50019 Sesto Fiorentino, Florence (Italy); Bussotti, L [LENS, Universita di Firenze, Via Nello Carrara 1, 50019 Sesto Fiorentino, Florence (Italy); Dei, A [Dipartimento di Chimica, Universita di Firenze, via della Lastruccia 3, 50019 Sesto Fiorentino, Florence (Italy); Gentili, P L [LENS, Universita di Firenze, Via Nello Carrara 1, 50019 Sesto Fiorentino, Florence (Italy); Righini, R [Dipartimento di Chimica, Universita di Firenze, via della Lastruccia 3, 50019 Sesto Fiorentino, Florence (Italy)

2005-01-01

The valence tautomerism of low-spin Co{sup III}(Cat-N-BQ)(Cat-N-SQ) was investigated by means of UV-vis pump-probe transient absorption spectroscopy in chloroform. By exciting the CT transition of the complex at 480 nm, an intramolecular electron transfer process is selectively triggered. The photo-induced charge transfer is pursued by a cascade of two main molecular events characterized by the ultrafast transient absorption spectroscopy: the first gives rise to the metastable high-spin Co{sup II}(Cat-N-BQ){sub 2} that, secondly, reaches the chemical equilibrium with the reactant species.

Investigation of microstructural evolution and electrical properties for Ni-Sn transient liquid-phase sintering bonding

Science.gov (United States)

Feng, Hong-Liang; Huang, Ji-Hua; Yang, Jian; Zhou, Shao-Kun; Zhang, Rong; Wang, Yue; Chen, Shu-Hai

2017-11-01

Ni/Ni-Sn/Ni sandwiched simulated package structures were successfully bonded under low temperature and low pressure by Ni-Sn transient liquid-phase sintering bonding. The results show that, after isothermally holding for 240 min at 300 °C and 180 min at 340 °C, Sn was completely transformed into Ni3Sn4 intermetallic compounds. When the Ni3Sn4 phases around Ni particles were pressed together, the porosity of the bonding layer increased, which obviously differed from the normal sintering densification process. With further analysis of this phenomenon, it was found that large volume shrinkage (14.94% at 340 °C) occurred when Ni reacted with Sn to form Ni3Sn4, which caused void formation. A mechanistic model of the microstructural evolution in the bonding layer was proposed. Meanwhile, the resistivity of the bonding layer was measured and analyzed by using the four-probe method; the microstructural evolution was well reflected by the resistivity of the bonding layer. The relationship between the resistivity and microstructure was also discussed in detail.[Figure not available: see fulltext.

Full four-component relativistic calculations of the one-bond 77Se-13C spin-spin coupling constants in the series of selenium heterocycles and their parent open-chain selenides.

Science.gov (United States)

Rusakov, Yury Yu; Rusakova, Irina L; Krivdin, Leonid B

2014-05-01

Four-component relativistic calculations of (77)Se-(13)C spin-spin coupling constants have been performed in the series of selenium heterocycles and their parent open-chain selenides. It has been found that relativistic effects play an essential role in the selenium-carbon coupling mechanism and could result in a contribution of as much as 15-25% of the total values of the one-bond selenium-carbon spin-spin coupling constants. In the overall contribution of the relativistic effects to the total values of (1)J(Se,C), the scalar relativistic corrections (negative in sign) by far dominate over the spin-orbit ones (positive in sign), the latter being of less than 5%, as compared to the former (ca 20%). A combination of nonrelativistic second-order polarization propagator approach (CC2) with the four-component relativistic density functional theory scheme is recommended as a versatile tool for the calculation of (1)J(Se,C). Solvent effects in the values of (1)J(Se,C) calculated within the polarizable continuum model for the solvents with different dielectric constants (ε 2.2-78.4) are next to negligible decreasing negative (1)J(Se,C) in absolute value by only about 1 Hz. The use of the locally dense basis set approach applied herewith for the calculation of (77)Se-(13)C spin-spin coupling constants is fully justified resulting in a dramatic decrease in computational cost with only 0.1-0.2-Hz loss of accuracy. Copyright © 2014 John Wiley & Sons, Ltd.

Spin transport in non-inertial frame

Energy Technology Data Exchange (ETDEWEB)

Chowdhury, Debashree, E-mail: debashreephys@gmail.com; Basu, B., E-mail: sribbasu@gmail.com

2014-09-01

The influence of acceleration and rotation on spintronic applications is theoretically investigated. In our formulation, considering a Dirac particle in a non-inertial frame, different spin related aspects are studied. The spin current appearing due to the inertial spin–orbit coupling (SOC) is enhanced by the interband mixing of the conduction and valence band states. Importantly, one can achieve a large spin current through the k{sup →}.p{sup →} method in this non-inertial frame. Furthermore, apart from the inertial SOC term due to acceleration, for a particular choice of the rotation frequency, a new kind of SOC term can be obtained from the spin rotation coupling (SRC). This new kind of SOC is of Dresselhaus type and controllable through the rotation frequency. In the field of spintronic applications, utilizing the inertial SOC and SRC induced SOC term, theoretical proposals for the inertial spin filter, inertial spin galvanic effect are demonstrated. Finally, one can tune the spin relaxation time in semiconductors by tuning the non-inertial parameters.

Spin-based quantum computation in multielectron quantum dots

OpenAIRE

Hu, Xuedong; Sarma, S. Das

2001-01-01

In a quantum computer the hardware and software are intrinsically connected because the quantum Hamiltonian (or more precisely its time development) is the code that runs the computer. We demonstrate this subtle and crucial relationship by considering the example of electron-spin-based solid state quantum computer in semiconductor quantum dots. We show that multielectron quantum dots with one valence electron in the outermost shell do not behave simply as an effective single spin system unles...

Melting and liquid structure of polyvalent metal halides

International Nuclear Information System (INIS)

Tosi, M.P.

1992-08-01

A short review is given of recent progress in determining and understanding liquid structure types and melting mechanisms for halides of polyvalent metals. The nature of the preferred local coordination for the polyvalent metal ion in the melt can usually be ascertained from data on liquid mixtures with halogen-donating alkali halides. The stability of these local coordination states and the connectivity that arises between them in the approach to the pure melt determines the character of its short-range and possible medium-range order. A broad classification of structural and melting behaviours can be given on the basis of measured melting parameters and transport coefficients for many compounds, in combination with the available diffraction data on the liquid structure of several compounds. Correlations have been shown to exist with a simple indicator of the nature of the chemical bond and also with appropriate parameters of ionic models, wherever the latter are usefully applicable for semiquantitative calculations of liquid structure. Consequences on the mechanisms for valence electron localization in solutions of metallic elements into strongly structured molten salts are also briefly discussed. (author). 46 refs, 4 figs, 2 tabs

Analytic evidence of the equivalence of the alternating Heisenberg spin chain to the mixed spin (1, 1/2) Heisenberg chain

International Nuclear Information System (INIS)

Jiang Jianjun; Liu Yongjun; Tang Fei; Yang Cuihong

2011-01-01

We investigated the properties of the spin-1/2 ferromagnetic-antiferromagnetic-antiferromagnetic alternating Heisenberg chain using the spin-wave theory. The spin-wave excitation spectra, the sublattice magnetizations and the local bond energies of the model are calculated to be compared with the corresponding properties of the mixed spin (1, 1/2) chain for a range of α. The results demonstrate that all the properties show similar behaviours in the small α limit, so the properties of the mixed spin (1, 1/2) chain can be described using the spin-1/2 ferromagnetic-antiferromagnetic-antiferromagnetic alternating Heisenberg chain. -- Research Highlights: →The spin-wave excitation spectra, the sublattice magnetizations and the local bond energies of the spin-1/2 ferromagnetic-antiferromagnetic-antiferromagnetic alternating Heisenberg chain are calculated. →In the small α limit, the properties of the mixed spin (1,1/2) chain can be described using the spin-1/2 ferromagnetic-antiferromagnetic-antiferromagnetic alternating Heisenberg chain. →The spin-1/2 ferromagnetic-antiferromagnetic-antiferromagnetic alternating Heisenberg chain may be of interest for some real quasi-one-dimensional molecular magnetic materials.

Spin properties of black phosphorus and phosphorene, and their prospects for spincalorics

Science.gov (United States)

Kurpas, Marcin; Gmitra, Martin; Fabian, Jaroslav

2018-05-01

Semiconducting black phosphorus attracts a lot of attention due to its extraordinary electronic properties. Its application to spincalorics requires the knowledge about the spin and thermal properties. Here, we describe first principles calculations of the spin–orbit coupling and spin scattering in phosphorene and bulk black phosphorus. We find that the intrinsic spin–orbit coupling is of the order of 20 meV for the valence and conduction band, both for phosphorene and bulk black phosphorus, and induces spin mixing with the probability b2 ≈ 10-5 –10‑4. A strong anisotropy of b 2 is observed. The calculated Elliott–Yafet spin relaxation times reach nanoseconds for realistic values of the momentum relaxation times. The extrinsic spin–orbit coupling, enabling the D’yakonov–Perel’ spin relaxation mechanism, is studied for phosphorene by application of a transverse electric field. We observe a strong anisotropy of the extrinsic effects for the valence band and much weaker for the conduction band. It is shown, that for small enough electric fields the spin relaxation is dominated by the Elliott–Yafet mechanism, while the D’yakonov–Perel’ matters for higher electric fields. Our theoretical results stay in a good agreement with the experimental findings, and indicates that long spin lifetimes in black phosphorus and phosphorene makes them prospective materials for spincalorics and spintronics.

Synthesis and characterization of a liquid Eu precursor (EuCppm2) allowing for valence control of Eu ions doped into GaN by organometallic vapor phase epitaxy

International Nuclear Information System (INIS)

Mitchell, Brandon; Koizumi, Atsushi; Nunokawa, Takumi; Wakamatsu, Ryuta; Lee, Dong-gun; Saitoh, Yasuhisa; Timmerman, Dolf; Kuboshima, Yoshinori; Mogi, Takayuki; Higashi, Shintaro; Kikukawa, Kaoru; Ofuchi, Hironori; Honma, Tetsuo; Fujiwara, Yasufumi

2017-01-01

A liquid Eu precursor, bis(normal-propyl-tetramethylcyclopentadienyl)europium has been synthesized. This precursor exists as a liquid at temperatures higher than 49 °C, has a moderately high vapor pressure, contains no oxygen in its molecular structure, and can be distilled to high purity. These properties make it ideal for doping using a chemical vapor or atomic layer deposition method, and provide a degree of control previously unavailable. As a precursor the Eu exists in the divalent valance state, however, once doped into GaN by organometallic vapor phase epitaxy, the room-temperature photoluminescence of the Eu-doped GaN exhibited the typical red emission due to the intra-4f shell transition of trivalent Eu. After variation of the growth temperature, it was found that divalent Eu could be stabilized in the GaN matrix. By tuning the Fermi level through donor doping, the ratio of Eu 2+ to Eu 3+ could be controlled. The change in valence state of the Eu ions was confirmed using X-ray absorption near-edge structure. - Highlights: • A liquid Eu precursor was synthesized and its properties were characterized. • Precursor has a low melting point and a moderately high vapor pressure. • Does not contain oxygen in its molecular structure. • Eu can changed its valance state when incorporated into GaN. • Valence state of Eu in GaN can be controlled by donor doping.

Valence control of cobalt oxide thin films by annealing atmosphere

International Nuclear Information System (INIS)

Wang Shijing; Zhang Boping; Zhao Cuihua; Li Songjie; Zhang Meixia; Yan Liping

2011-01-01

The cobalt oxide (CoO and Co 3 O 4 ) thin films were successfully prepared using a spin-coating technique by a chemical solution method with CH 3 OCH 2 CH 2 OH and Co(NO 3 ) 2 .6H 2 O as starting materials. The grayish cobalt oxide films had uniform crystalline grains with less than 50 nm in diameter. The phase structure is able to tailor by controlling the annealing atmosphere and temperature, in which Co 3 O 4 thin film was obtained by annealing in air at 300-600, and N 2 at 300, and transferred to CoO thin film by raising annealing temperature in N 2 . The fitted X-ray photoelectron spectroscopy (XPS) spectra of the Co2p electrons are distinguishable from different valence states of cobalt oxide especially for their satellite structure. The valence control of cobalt oxide thin films by annealing atmosphere contributes to the tailored optical absorption property.

Comparison of the Supercooled Spin Liquid States in the Pyrochlore Magnets Dy2Ti2O7 and Ho2Ti2O7

Science.gov (United States)

Eyal, Anna; Eyvazov, Azar B.; Dusad, Ritika; Munsie, Timothy J. S.; Luke, Graeme M.; Davis, J. C. Séamus

Despite a well-ordered crystal structure and strong magnetic interactions between the Dy or Ho ions, no long-range magnetic order has been detected in the pyrochlore titanates Ho2Ti2O7 and Dy2Ti2O7. The low temperature state in these materials is governed by spin-ice rules. These constrain the Ising like spins in the materials, yet does not result in a global broken symmetry state. To explore the actual magnetic phases, we simultaneously measure the time- and frequency-dependent magnetization dynamics of Dy2Ti2O7 and Ho2Ti2O7 using toroidal, boundary-free magnetization transport techniques. We demonstrate a distinctive behavior of the magnetic susceptibility of both compounds, that is indistinguishable in form from the permittivity of supercooled dipolar liquids. Moreover, we show that the microscopic magnetic relaxation times for both materials increase along a super-Arrhenius trajectory also characteristic of supercooled glass-forming liquids. Both materials therefore exhibit characteristics of a supercooled spin liquid. Strongly-correlated dynamics of loops of spins is suggested as a possible mechanism which could account for these findings. Potential connections to many-body spin localization will also be discussed.

Valencies of the lanthanides

OpenAIRE

Johnson, David A.; Nelson, Peter G.

2018-01-01

The valencies of the lanthanides vary more than was once thought. In addition to valencies associated with a half-full shell, there are valencies associated with a quarter- and three-quarter-full shell. This can be explained on the basis of Slater’s theory of many-electron atoms. The same theory explains the variation in complexing constants in the trivalent state (the “tetrad effect”). Valency in metallic and organometallic compounds is also discussed.

The order parameter equations of superfluid Fermi-liquid with spin-triplet pairing near Tc in magnetic field

International Nuclear Information System (INIS)

Tarasov, A.N.

1995-01-01

The article is devoted to description of equilibrium properties of superfluid phases of 3 He in magnetic field at temperatures near the normal-superfluid point T c . The Landau Fermi-liquid (F-L) approach generalized to superfluid Fermi-liquids (SFLs) is used. Equations for the order parameter paramagnetic SFL with spin-triplet pairing in static and uniform (DC) moderately strong magnetic field are derived without taking into account strong-coupling (SC) effects. An integro-differential equation is deduced for the order parameter in the general case of spin-triplet pairing (spin of a pair is s = 1, orbital moment l of a pair is any odd number). It is valid in the approximation of small space inhomogeneities of the SFL for external DC magnetic field at temperatures near T c . In the case of spin-triplet p-wave pairing a Ginzburg-Landau (GL) equation is derived for the order parameter A αj (complex 3 x 3 matrix). Corrections to the coefficients in the GL eq. are resulted from taking into account the influence of moderately strong DC magnetic field and spin-exchange F-L interaction by the theory of permutations. In such fields these corrections can be of the same order of magnitude as the so-called > SC corrections to the GL eq. (or even exceed them) and are much higher than the particle-hole asymmetric contribution. The above corrections are connected with deformation of the order parameter in moderate magnetic fields and are of interest at description of 3 He - B at low pressures

Mn concentration and quantum size effects on spin-polarized transport through CdMnTe based magnetic resonant tunneling diode.

Science.gov (United States)

Mnasri, S; Abdi-Ben Nasrallahl, S; Sfina, N; Lazzari, J L; Saïd, M

2012-11-01

Theoretical studies on spin-dependent transport in magnetic tunneling diodes with giant Zeeman splitting of the valence band are carried out. The studied structure consists of two nonmagnetic layers CdMgTe separated by a diluted magnetic semiconductor barrier CdMnTe, the hole is surrounded by two p-doped CdTe layers. Based on the parabolic valence band effective mass approximation and the transfer matrix method, the magnetization and the current densities for holes with spin-up and spin-down are studied in terms of the Mn concentration, the well and barrier thicknesses as well as the voltage. It is found that, the current densities depend strongly on these parameters and by choosing suitable values; this structure can be a good spin filter. Such behaviors are originated from the enhancement and suppression in the spin-dependent resonant states.

Exchange Coupling Interactions from the Density Matrix Renormalization Group and N-Electron Valence Perturbation Theory: Application to a Biomimetic Mixed-Valence Manganese Complex.

Science.gov (United States)

Roemelt, Michael; Krewald, Vera; Pantazis, Dimitrios A

2018-01-09

The accurate description of magnetic level energetics in oligonuclear exchange-coupled transition-metal complexes remains a formidable challenge for quantum chemistry. The density matrix renormalization group (DMRG) brings such systems for the first time easily within reach of multireference wave function methods by enabling the use of unprecedentedly large active spaces. But does this guarantee systematic improvement in predictive ability and, if so, under which conditions? We identify operational parameters in the use of DMRG using as a test system an experimentally characterized mixed-valence bis-μ-oxo/μ-acetato Mn(III,IV) dimer, a model for the oxygen-evolving complex of photosystem II. A complete active space of all metal 3d and bridge 2p orbitals proved to be the smallest meaningful starting point; this is readily accessible with DMRG and greatly improves on the unrealistic metal-only configuration interaction or complete active space self-consistent field (CASSCF) values. Orbital optimization is critical for stabilizing the antiferromagnetic state, while a state-averaged approach over all spin states involved is required to avoid artificial deviations from isotropic behavior that are associated with state-specific calculations. Selective inclusion of localized orbital subspaces enables probing the relative contributions of different ligands and distinct superexchange pathways. Overall, however, full-valence DMRG-CASSCF calculations fall short of providing a quantitative description of the exchange coupling owing to insufficient recovery of dynamic correlation. Quantitatively accurate results can be achieved through a DMRG implementation of second order N-electron valence perturbation theory (NEVPT2) in conjunction with a full-valence metal and ligand active space. Perspectives for future applications of DMRG-CASSCF/NEVPT2 to exchange coupling in oligonuclear clusters are discussed.

Density functional simulation of resonant inelastic X-ray scattering experiments in liquids: acetonitrile.

Science.gov (United States)

Niskanen, Johannes; Kooser, Kuno; Koskelo, Jaakko; Käämbre, Tanel; Kunnus, Kristjan; Pietzsch, Annette; Quevedo, Wilson; Hakala, Mikko; Föhlisch, Alexander; Huotari, Simo; Kukk, Edwin

2016-09-21

In this paper we report an experimental and computational study of liquid acetonitrile (H 3 C-C[triple bond, length as m-dash]N) by resonant inelastic X-ray scattering (RIXS) at the N K-edge. The experimental spectra exhibit clear signatures of the electronic structure of the valence states at the N site and incident-beam-polarization dependence is observed as well. Moreover, we find fine structure in the quasielastic line that is assigned to finite scattering duration and nuclear relaxation. We present a simple and light-to-evaluate model for the RIXS maps and analyze the experimental data using this model combined with ab initio molecular dynamics simulations. In addition to polarization-dependence and scattering-duration effects, we pinpoint the effects of different types of chemical bonding to the RIXS spectrum and conclude that the H 2 C-C[double bond, length as m-dash]NH isomer, suggested in the literature, does not exist in detectable quantities. We study solution effects on the scattering spectra with simulations in liquid and in vacuum. The presented model for RIXS proved to be light enough to allow phase-space-sampling and still accurate enough for identification of transition lines in physical chemistry research by RIXS.

Valence effects of sorption: laboratory control of valence state

International Nuclear Information System (INIS)

Meyer, R.E.; Arnold, W.D.; Case, F.I.

1984-01-01

Estimation of the rates of migration of nuclides from nuclear waste repositories required knowledge of the interaction of these nuclides with the components of the geological formations in the path of the migration. These interactions will be dependent upon the valence state and speciation of the nuclide. If the valence state is not known, then there can be little confidence in use of the data for safety analysis. An electrochemical method of valence state control was developed which makes use of a porous electrode in a flow system containing a column of the adsorbent. By use of this method and solvent extraction analyses of the valence states, a number of reactions of interest to HLW repositories were investigated. These include the reduction of Np(V) and Tc(VII) by crushed basalt and other minerals. For the reduction of Np(V) by basalt, the experiments indicate that sorption on basalt increases with pH and that most of the Np is reduced to Np(IV). The adsorbed Np(IV) is very difficult to remove from the basalt. For the experiments with Tc(VII), the results are considerably more complicated. The results of these experiments are used to assess some of the techniques and methods currently used in safety analyses of proposed HLW repositories. Perhaps the most important consideration is that predictive modeling of valence change reactions, such as the reduction of Np(V) and Tc(VII), must be used with considerable caution, and the occurrence of such reactions should be verified as best as possible with experiments using valence state control and analyses. 13 references, 3 figures, 1 table

Transient Liquid Phase Behavior of Sn-Coated Cu Particles and Chip Bonding using Paste Containing the Particles

Directory of Open Access Journals (Sweden)

Hwang Jun Ho

2017-06-01

Full Text Available Sn-coated Cu particles were prepared as a filler material for transient liquid phase (TLP bonding. The thickness of Sn coating was controlled by controlling the number of plating cycles. The Sn-coated Cu particles best suited for TLP bonding were fabricated by Sn plating thrice, and the particles showed a pronounced endothermic peak at 232°C. The heating of the particles for just 10 s at 250°C destroyed the initial core-shell structure and encouraged the formation of Cu-Sn intermetallic compounds. Further, die bonding was also successfully performed at 250°C under a slight bonding pressure of around 0.1 MPa using a paste containing the particles. The bonding time of 30 s facilitated the bonding of Sn-coated Cu particles to the Au surface and also increased the probability of network formation between particles.

Hydrated proton and hydroxide charge transfer at the liquid/vapor interface of water

Energy Technology Data Exchange (ETDEWEB)

Soniat, Marielle; Rick, Steven W., E-mail: srick@uno.edu [Department of Chemistry, University of New Orleans, New Orleans, Louisiana 70148 (United States); Kumar, Revati [Department of Chemistry, Louisiana State University, Baton Rouge, Louisiana 70808 (United States)

2015-07-28

The role of the solvated excess proton and hydroxide ions in interfacial properties is an interesting scientific question with applications in a variety of aqueous behaviors. The role that charge transfer (CT) plays in interfacial behavior is also an unsettled question. Quantum calculations are carried out on clusters of water with an excess proton or a missing proton (hydroxide) to determine their CT. The quantum results are applied to analysis of multi-state empirical valence bond trajectories. The polyatomic nature of the solvated excess proton and hydroxide ion results in directionally dependent CT, depending on whether a water molecule is a hydrogen bond donor or acceptor in relation to the ion. With polyatomic molecules, CT also depends on the intramolecular bond distances in addition to intermolecular distances. The hydrated proton and hydroxide affect water’s liquid/vapor interface in a manner similar to monatomic ions, in that they induce a hydrogen-bonding imbalance at the surface, which results in charged surface waters. This hydrogen bond imbalance, and thus the charged waters at the surface, persists until the ion is at least 10 Å away from the interface.

Hydrated proton and hydroxide charge transfer at the liquid/vapor interface of water

International Nuclear Information System (INIS)

Soniat, Marielle; Rick, Steven W.; Kumar, Revati

2015-01-01

The role of the solvated excess proton and hydroxide ions in interfacial properties is an interesting scientific question with applications in a variety of aqueous behaviors. The role that charge transfer (CT) plays in interfacial behavior is also an unsettled question. Quantum calculations are carried out on clusters of water with an excess proton or a missing proton (hydroxide) to determine their CT. The quantum results are applied to analysis of multi-state empirical valence bond trajectories. The polyatomic nature of the solvated excess proton and hydroxide ion results in directionally dependent CT, depending on whether a water molecule is a hydrogen bond donor or acceptor in relation to the ion. With polyatomic molecules, CT also depends on the intramolecular bond distances in addition to intermolecular distances. The hydrated proton and hydroxide affect water’s liquid/vapor interface in a manner similar to monatomic ions, in that they induce a hydrogen-bonding imbalance at the surface, which results in charged surface waters. This hydrogen bond imbalance, and thus the charged waters at the surface, persists until the ion is at least 10 Å away from the interface

Calculation of fluctuations and photoemission properties in a tetrahedral-cluster model for an intermediate-valence system

International Nuclear Information System (INIS)

Reich, A.; Falicov, L.M.

1986-01-01

An exact solution of a four-site tetrahedral-crystal model, the smallest face-centered-cubic crystal, is presented in the case of an intermediate-valence system. The model consists of the following: (a) one extended orbital and one localized orbital per atom, (b) an interatomic transfer term between extended orbitals, (c) an interatomic hybridization between the localized and extended orbitals, (d) strong intra-atomic Coulomb repulsion between opposite-spin localized states, and (e) intermediate-strength intra-atomic Coulomb repulsion between the localized and extended states. These competing effects are examined as they manifest themselves in the intermediate-valence, photoemission, inverse-photoemission, and thermodynamic properties

Levels and transitions in /sup 204/Pb and the four valence neutron-hole configurations

International Nuclear Information System (INIS)

Hanly, J.M.; Hicks, S.E.; McEllistrem, M.T.; Yates, S.W.

1988-01-01

Levels of the nucleus /sup 204/Pb have been investigated using the (n,n'γ) reaction, and γ rays from low-spin excited levels have been observed. Forty-three low-spin levels connected by 78 γ rays are found below 2.9 MeV, whereas only about 28 levels had previously been known. The levels below 2 MeV excitation energy are expected to be dominated by the p/sub 1/2/, f/sub 5/2/, and p/sub 3/2/ valence neutron hole excitations, and 0 + levels at 0, 1730, and 2433.1 keV are associated primarily with these configurations. These states are at almost the same excitation energies as parent 0 + excitations in /sup 206/Pb. Approximately six unnatural-parity levels are identified; this is close to the number predicted in six orbit valence-space shell model calculations. The number of natural-parity levels found, however, is almost twice that calculated with the shell model. Levels and transitions below 2 MeV excitation energy are consistent with expectations basing /sup 204/Pb states on correlated two-hole excitations dominant in /sup 206/Pb

Mn induced ferromagnetism spin fluctuation enhancement in Sr{sub 2}Ru{sub 1−x}Mn{sub x}O{sub 4}

Energy Technology Data Exchange (ETDEWEB)

Zheng, Long; Cai, Jinzhu; Xie, Qiyun; Lv, Bin [Laboratory of Solid State Microstructures and Department of Physics, Nanjing University, Nanjing 210093 (China); Mao, Z.Q. [Department of Physics and Engineering Physics, Tulane University, New Orleans, LA 70118 (United States); Wu, X.S., E-mail: xswu@nju.edu.cn [Laboratory of Solid State Microstructures and Department of Physics, Nanjing University, Nanjing 210093 (China)

2013-09-15

We establish that Sr{sub 2}RuO{sub 4} is extremely close to incommensurate spin density wave instability. With increasing Mn content, the RuO{sub 6} octahedron in the unit cell varies. The octahedron of RuO{sub 6} contracts along c-axis for x<0.20, Mn element mainly showing the +3 chemical valence (Mn{sup 3+}), and it expands along c-axis with further increasing Mn content (x>0.20), and Mn element shows the +4 chemical valence (Mn{sup 4+}). Spin-glass-related ferromagnetism enhancement is observed for x>0.20, which indicates the critical ferromagnetic spin fluctuation due to Mn doping in Sr{sub 2}Ru{sub 1−x}Mn{sub x}O{sub 4}. - Highlights: • The chemical valence of Mn ions changed from Mn{sup 3+} to Mn{sup 4+} with the increase of Mn content. • Spin-glass-related ferromagnetism enhancement behavior is observed. • The electrical resistivity can be fitted using Mott's variable-range hopping model. • The evolution of octahedron with increase of Mn content is given. • The spin fluctuation effect plays an important role in the magnetic property.

The nucleon spin crisis bible

International Nuclear Information System (INIS)

Close, F.E.

1993-06-01

When the new data on polarised lepton nucleon scattering are compared at the same value of Q 2 and with a common set of assumptions, a consistent picture of the spin content of the nucleon begins to emerge. Higher order effects in O(α s ), higher twist effects, modern data on unpolarised structure functions and an updated value for F/D are all important in analysing the data. The detailed x dependences of the polarisation asymmetry in the valence quark region are shown to confirm 20 year old predictions of the quark model and I argue that these are an important ingredient in decoding the nucleon spin puzzle. (author)

The nucleon spin crisis bible

International Nuclear Information System (INIS)

Close, F.E.

1994-01-01

When the new data on polarised lepton nucleon scattering are compared at the same value of Q 2 and with a common set of assumptions, a consistent picture of the spin content of the nucleon begins to emerge. Higher order effects in 0(α s ), higher twist effects, modern data on unpolarized structure functions and an updated value for F/D are all important in analysing the data. The detailed x dependences of the polarisation asymmetry in the valence quark region are shown to confirm 20 year old predictions of the quark model and I argue that these are an important ingredient in decoding the nucleon spin puzzle. (author)

The nucleon spin crisis bible

Energy Technology Data Exchange (ETDEWEB)

Close, F.E.

1993-06-01

When the new data on polarised lepton nucleon scattering are compared at the same value of Q{sup 2} and with a common set of assumptions, a consistent picture of the spin content of the nucleon begins to emerge. Higher order effects in O({alpha}{sub s}), higher twist effects, modern data on unpolarised structure functions and an updated value for F/D are all important in analysing the data. The detailed x dependences of the polarisation asymmetry in the valence quark region are shown to confirm 20 year old predictions of the quark model and I argue that these are an important ingredient in decoding the nucleon spin puzzle. (author).

Bond-equilibrium theory of liquid Se-Te alloys. II. Effect of singly attached ring molecules

Science.gov (United States)

Cutler, Melvin; Bez, Wolfgang G.

1981-06-01

A statistical-mechanical theory for bond equilibrium of chain polymers containing threefold (3F) and onefold (1F) bond defects is extended to include the effects of free ring molecules and ring molecules attached to chains by a single 3F atom. Positively charged singly attached rings are shown to play a key role in bond equilibrium in liquid Sex Te1-x by permitting the formation of ion pairs in which both constituents are effectively chain terminators, thus decreasing the average polymer size. The theory is applied to explain the behavior of the paramagnetic susceptibility, χp, and electronic transport as affected by the Fermi energy EF. It is found that the increase in χp with the concentration of Te is primarily the result of the smaller energy for breaking Te bonds. In addition, attached rings play an important role in determining the effect of temperature on χp. At x<~0.5, the concentrations of both free and attached rings becomes small at high T because of the high concentration of bond defects.

Proximate Kitaev quantum spin liquid behaviour in a honeycomb magnet.

Science.gov (United States)

Banerjee, A; Bridges, C A; Yan, J-Q; Aczel, A A; Li, L; Stone, M B; Granroth, G E; Lumsden, M D; Yiu, Y; Knolle, J; Bhattacharjee, S; Kovrizhin, D L; Moessner, R; Tennant, D A; Mandrus, D G; Nagler, S E

2016-07-01

Quantum spin liquids (QSLs) are topological states of matter exhibiting remarkable properties such as the capacity to protect quantum information from decoherence. Whereas their featureless ground states have precluded their straightforward experimental identification, excited states are more revealing and particularly interesting owing to the emergence of fundamentally new excitations such as Majorana fermions. Ideal probes of these excitations are inelastic neutron scattering experiments. These we report here for a ruthenium-based material, α-RuCl3, continuing a major search (so far concentrated on iridium materials) for realizations of the celebrated Kitaev honeycomb topological QSL. Our measurements confirm the requisite strong spin-orbit coupling and low-temperature magnetic order matching predictions proximate to the QSL. We find stacking faults, inherent to the highly two-dimensional nature of the material, resolve an outstanding puzzle. Crucially, dynamical response measurements above interlayer energy scales are naturally accounted for in terms of deconfinement physics expected for QSLs. Comparing these with recent dynamical calculations involving gauge flux excitations and Majorana fermions of the pure Kitaev model, we propose the excitation spectrum of α-RuCl3 as a prime candidate for fractionalized Kitaev physics.

Spin-polarized photoemission from SiGe heterostructures

Energy Technology Data Exchange (ETDEWEB)

Ferrari, A.; Bottegoni, F.; Isella, G.; Cecchi, S.; Chrastina, D.; Finazzi, M.; Ciccacci, F. [LNESS-Dipartimento di Fisica, Politecnico di Milano, Piazza Leonardo da Vinci 32, 20133 Milano (Italy)

2013-12-04

We apply the principles of Optical Orientation to measure by Mott polarimetry the spin polarization of electrons photoemitted from different group-IV heterostructures. The maximum measured spin polarization, obtained from a Ge/Si{sub 0.31}Ge{sub 0.69} strained film, undoubtedly exceeds the maximum value of 50% attainable in bulk structures. The explanation we give for this result lies in the enhanced band orbital mixing between light hole and split-off valence bands as a consequence of the compressive strain experienced by the thin Ge layer.

Bonding Pictures: Affective Ratings Are Specifically Associated to Loneliness But Not to Empathy

Directory of Open Access Journals (Sweden)

Heraldo D. Silva

2017-07-01

Full Text Available Responding to pro-social cues plays an important adaptive role in humans. Our aims were (i to create a catalog of bonding and matched-control pictures to compare the emotional reports of valence and arousal with the International Affective Picture System (IAPS pictures; (ii to verify sex influence on the valence and arousal of bonding and matched-control pictures; (iii to investigate if empathy and loneliness traits exert a specific influence on emotional reports for the bonding pictures. To provide a finer tool for social interaction studies, the present work defined two new sets of pictures consisting of “interacting dyads” (Bonding: N = 70 and matched controls “non-interacting dyads” (Controls: N = 70. The dyads could be either a child and an adult, or two children. Participants (N = 283, 182 women were divided in 10 groups for the experimental sessions. The task was to rate the hedonic valence and emotional arousal of bonding and controls; and of pleasant, neutral, and unpleasant pictures from the IAPS. Effects of social-related traits, empathy and loneliness, on affective ratings were tested. Participants rated bonding pictures as more pleasant and arousing than control ones. Ratings did not differentiate bonding from IAPS pleasant pictures. Control pictures showed lower ratings than pleasant but higher ratings than neutral IAPS pictures. Women rated bonding and control pictures as more positive than men. There was no sex difference for arousal ratings. High empathic participants rated bonding and control pictures higher than low empathic participants. Also, they rated pleasant IAPS pictures more positive and arousing; and unpleasant pictures more negative and arousing than the less empathic ones. Loneliness trait, on the other hand, affected very specifically the ratings of bonding pictures; lonelier participants rated them less pleasant and less arousing than less lonely. Loneliness trait did not modulate ratings of other

Hydrogen Bond Induces Hierarchical Self-Assembly in Liquid-Crystalline Block Copolymers.

Science.gov (United States)

Huang, Shuai; Pang, Linlin; Chen, Yuxuan; Zhou, Liming; Fang, Shaoming; Yu, Haifeng

2018-03-01

Microphase-separated structures of block copolymers (BCs) with a size of sub-10 nm are usually obtained by hydrogen-bond-induced self-assembly of BCs through doping with small molecules as functional additives. Here, fabrication of hierarchically self-assembled sub-10 nm structures upon microphase separation of amphiphilic liquid-crystalline BCs (LCBCs) at the existence of hydrogen bonds but without any dopants is reported. The newly introduced urethane groups in the side chain of the hydrophobic block of LCBCs interact with the ether groups of the hydrophilic poly(ethylene oxide) (PEO) block, leading to imperfect crystallization of the PEO blocks. Both crystalline and amorphous domains coexist in the separated PEO phase, enabling a lamellar structure to appear inside the PEO nanocylinders. This provides an elegant method to fabricate controllable sub-10 nm microstructures in well-defined polymer systems without the introduction of any dopants. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Interatomic decay of inner-valence ionized states in ArXe clusters: Relativistic approach

International Nuclear Information System (INIS)

Fasshauer, Elke; Pernpointner, Markus; Gokhberg, Kirill

2013-01-01

In this work we investigate interatomic electronic decay processes taking place in mixed argon-xenon clusters upon the inner-valence ionization of an argon center. We demonstrate that both interatomic Coulombic decay and electron-transfer mediated decay (ETMD) are important in larger rare gas clusters as opposed to dimers. Calculated secondary electron spectra are shown to depend strongly on the spin-orbit coupling in the final states of the decay as well as the presence of polarizable environment. It follows from our calculations that ETMD is a pure interface process taking place between the argon-xenon layers. The interplay of all these effects is investigated in order to arrive at a suitable physical model for the decay of inner-valence vacancies taking place in mixed ArXe clusters.

Change of hydrogen bonding structure in ionic liquid mixtures by anion type

Science.gov (United States)

Cha, Seoncheol; Kim, Doseok

2018-05-01

Ionic liquid mixtures have gained attention as a way of tuning material properties continuously with composition changes. For some mixture systems, physicochemical properties such as excess molar volume have been found to be significantly different from the value expected by linear interpolation, but the origin of this deviation is not well understood yet. The microstructure of the mixture, which can range from an ideal mixture of two initial consisting ionic liquids to a different structure from those of pure materials, has been suggested as the origin of the observed deviation. The structures of several different ionic liquid mixtures are studied by IR spectroscopy to confirm this suggestion, as a particular IR absorption band (νC(2)-D) for the moiety participating in the hydrogen bonding changes sensitively with the change of the anion in the ionic liquid. The absorbance of νC(2)-D changes proportionally with the composition, and a relatively small excess molar volume is observed for the mixtures containing an electronegative halide anion. By contrast, the absorbance changes nonlinearly, and the excess molar volumes are larger for the mixtures of which one of the anions has multiple interaction sites.

Hydrogen bonding discotic liquid crystals: Synthesis, self-assembly, and molecular recognition

Science.gov (United States)

Bushey, Mark Lawrence

The triamides shown below form discotic liquid crystalline phases with intermolecular hydrogen bonding stabilizing the columnar structure, A and B. The mesomorphic orientations of the columns are dependent on the amide side chain. Three mesophasic orientations are described: columns aligned perpendicular to the surface, columns aligned parallel to the surface in a radial pattern, and columns aligned parallel to the surface in a parallel or aligned pattern. The aggregation of the tridodecyloxy-triamides show N-H shifting in the IR at elevated temperatures, an indication that hydrogen bonding is important in the association of liquid crystalline mesophases. Powder X-ray diffraction studies indicate packing of the columns into a hexagonal lattice.* Studies on triamides with chiral side chains result in molecules stacking into columns displaying a helical pitch. In concentrated solutions of dodecane, molecules with chiral side chains display behavior consistent with chiral nematic liquid crystals; a super helical packing of the chiral columns. These superhelical packed systems show temperature dependent selective reflection of visible light and fingerprint textures. Atomic force microscopy (AFM) confirms in sub-monolayer films, that molecules preferring an edge-on orientation form long columns on highly ordered pyrolytic graphite (HOPG), those that prefer a face-on orientation form large amorphous domains. Electrostatic force microscopy (EFM) images of the domains of molecules in the edge-on orientation provides no discernible polarity, imaging of the domains of molecules in the face-on orientation indicates a negative polar orientation. Scanning probe measurements (SPM) of the tridodecynyl-triamide have shown similar edge-on orientations of other tridodecyloxy-triamides. Powder X-ray diffraction of these liquid crystalline phases shows a hexagonal packing of the columnar assembly. Electro-optic switching studies indicate a piezoelectric switching mechanism, possibly

In-Depth Characterization of Protein Disulfide Bonds by Online Liquid Chromatography-Electrochemistry-Mass Spectrometry

Science.gov (United States)

Switzar, Linda; Nicolardi, Simone; Rutten, Julie W.; Oberstein, Saskia A. J. Lesnik; Aartsma-Rus, Annemieke; van der Burgt, Yuri E. M.

2016-01-01

Disulfide bonds are an important class of protein post-translational modifications, yet this structurally crucial modification type is commonly overlooked in mass spectrometry (MS)-based proteomics approaches. Recently, the benefits of online electrochemistry-assisted reduction of protein S-S bonds prior to MS analysis were exemplified by successful characterization of disulfide bonds in peptides and small proteins. In the current study, we have combined liquid chromatography (LC) with electrochemistry (EC) and mass analysis by Fourier transform ion cyclotron resonance (FTICR) MS in an online LC-EC-MS platform to characterize protein disulfide bonds in a bottom-up proteomics workflow. A key advantage of a LC-based strategy is the use of the retention time in identifying both intra- and interpeptide disulfide bonds. This is demonstrated by performing two sequential analyses of a certain protein digest, once without and once with electrochemical reduction. In this way, the "parent" disulfide-linked peptide detected in the first run has a retention time-based correlation with the EC-reduced peptides detected in the second run, thus simplifying disulfide bond mapping. Using this platform, both inter- and intra-disulfide-linked peptides were characterized in two different proteins, ß-lactoglobulin and ribonuclease B. In order to prevent disulfide reshuffling during the digestion process, proteins were digested at a relatively low pH, using (a combination of) the high specificity proteases trypsin and Glu-C. With this approach, disulfide bonds in ß-lactoglobulin and ribonuclease B were comprehensively identified and localized, showing that online LC-EC-MS is a useful tool for the characterization of protein disulfide bonds.

Studies of short-lived radicals in the. gamma. -irradiated aqueous solution of uridine-5'-monophosphate by the spin-trapping method and the liquid chromatography

Energy Technology Data Exchange (ETDEWEB)

Kominami, S [Hiroshima Univ. (Japan); Rokushika, S; Hatano, H

1976-12-01

An aerated aqueous solution of uridine-5'-monophosphate was ..gamma..-irradiated with 2-methyl-2-nitrosopropane as a spin-trapping reagent. Liquid chromatography was applied to separate the stable nitroxide radicals in the irradiated solution. The radicals were detected by U.V. and e.s.r. spectrometry. The e.s.r. detection showed four peaks in the chromatogram. The orcinol method for detection of the residual sugar moieties was applied before and after reduction of the base to determine the existence of the 5,6-double bond for the molecules in each fraction. From the combined results of the e.s.r. and orcinol methods, the short-lived radicals which were trapped by 2-methyl-2-nitrosopropane were identified as radicals of N-1 and C-6 positions of the base moiety and t-butyl radicals which was the radiolytic product of the trapping reagent.

Spin heat capacity of monolayer and AB-stacked bilayer MoS2 in the presence of exchange magnetic field

Science.gov (United States)

Hoi, Bui Dinh; Yarmohammadi, Mohsen; Mirabbaszadeh, Kavoos

2017-04-01

Dirac theory and Green's function technique are carried out to compute the spin dependent band structures and corresponding electronic heat capacity (EHC) of monolayer (ML) and AB-stacked bilayer (BL) molybdenum disulfide (MoS2) two-dimensional (2D) crystals. We report the influence of induced exchange magnetic field (EMF) by magnetic insulator substrates on these quantities for both structures. The spin-up (down) subband gaps are shifted with EMF from conduction (valence) band to valence (conduction) band at both Dirac points in the ML because of the spin-orbit coupling (SOC) which leads to a critical EMF in the K point and EHC returns to its initial states for both spins. In the BL case, EMF results split states and the decrease (increase) behavior of spin-up (down) subband gaps has been observed at both K and K‧ valleys which is due to the combined effect of SOC and interlayer coupling. For low and high EMFs, EHC of BL MoS2 does not change for spin-up subbands while increases for spin-down subbands.

Surface Characterization of Some Novel Bonded Phase Packing Materials for HPLC Columns Using MAS-NMR Spectroscopy

Directory of Open Access Journals (Sweden)

Jude Abia

2015-03-01

Full Text Available Information on the surface properties of three novel chemically bonded phase packing materials for High performance liquid chromatography (HPLC were obtained using spectra obtained by solid state cross-polarization (CP magic-angle spinning (MAS nuclear magnetic resonance (NMR spectroscopic experiments for the 29Si, and 13C nuclei. These packing materials were: Cogent bidentate C18 bonded to type-C silica, hybrid packing materials XTerra MS C18, and XBridge Prep. C18. The spectra obtained using cross-polarization magic angle spinning (CP-MAS on the Cogent bidentate C18 bonded to type-C silica show the surface to be densely populated with hydride groups (Si-H, with a relative surface coverage exceeding 80%. The hybrid packing materials XTerra and XBridge gave spectra that reveal the silicon atoms to be bonded to organic moieties embedded in the molecular structure of these materials with over 90% of the alkyl silicon atoms found within the completely condensed silicon environments. The hydrolytic stability of these materials were investigated in acidic aqueous solutions at pHs of 7.0 and 3.0, and it was found that while the samples of XTerra and XBridge were not affected by hydrolysis at this pH range, the sample of Cogent lost a significant proportion of its Si-H groups after five days of treatment in acidic aqueous solution.

Static and dynamical valence-charge-density properties of GaAs

International Nuclear Information System (INIS)

Pietsch, U.

1993-01-01

Owing to the close neighbourhood of Ga and As in Mendeleev's table, GaAs shows two fundamental classes of X-ray structure amplitudes distinguished by their extremely different scattering power. They are differently sensitive to the valence electron density (VED) redistribution caused by the chemical bond and must be measured by different experimental methods. Using such data, both the VED and the difference electron densities (DED) are calculated here. Comparison with theoretical densities shows that the VED is characterized by covalent, ionic and metallic contributions. The DED constructed from GaAs and Ge data demonstrates the electronic response caused by a ''protonic'' charge transfer between both f.c.c. sublattices as well as the transition from a purely covalent to a mixed covalent-ionic bond. Especially the charge-density accumulation between nearest neighbours (bond charge (BC)) depends on the distance between the bonding atoms and changes under the influence of any lattice deformation. This phenomenon is described by a BC-transfer model. Its direct experimental proof is given by measuring the variation of the scattering power of weak reflections under the influence of an external electric field. This experiment demonstrates that the ionicity of the bond changes in addition to the BC variation. (orig.)

Instrumentation for cryogenic magic angle spinning dynamic nuclear polarization using 90L of liquid nitrogen per day.

Science.gov (United States)

Albert, Brice J; Pahng, Seong Ho; Alaniva, Nicholas; Sesti, Erika L; Rand, Peter W; Saliba, Edward P; Scott, Faith J; Choi, Eric J; Barnes, Alexander B

2017-10-01

Cryogenic sample temperatures can enhance NMR sensitivity by extending spin relaxation times to improve dynamic nuclear polarization (DNP) and by increasing Boltzmann spin polarization. We have developed an efficient heat exchanger with a liquid nitrogen consumption rate of only 90L per day to perform magic-angle spinning (MAS) DNP experiments below 85K. In this heat exchanger implementation, cold exhaust gas from the NMR probe is returned to the outer portion of a counterflow coil within an intermediate cooling stage to improve cooling efficiency of the spinning and variable temperature gases. The heat exchange within the counterflow coil is calculated with computational fluid dynamics to optimize the heat transfer. Experimental results using the novel counterflow heat exchanger demonstrate MAS DNP signal enhancements of 328±3 at 81±2K, and 276±4 at 105±2K. Copyright © 2017 Elsevier Inc. All rights reserved.

An investigation on microstructure evolution and mechanical properties during liquid state diffusion bonding of Al2024 to Ti–6Al–4V

Energy Technology Data Exchange (ETDEWEB)

Samavatian, Majid, E-mail: m.samavatian@srbiau.ac.ir [Department of Materials Engineering, Tehran Science and Research Branch, Islamic Azad University, Tehran (Iran, Islamic Republic of); Halvaee, Ayoub; Amadeh, Ahmad Ali [School of Metallurgy and Materials Engineering, College of Engineering, University of Tehran, Tehran (Iran, Islamic Republic of); Khodabandeh, Alireza [Department of Materials Engineering, Tehran Science and Research Branch, Islamic Azad University, Tehran (Iran, Islamic Republic of)

2014-12-15

Joining mechanism of Ti/Al dissimilar alloys was studied during liquid state diffusion bonding process using Cu/Sn/Cu interlayer at 510 °C under vacuum of 7.5 × 10{sup −5} Torr for various bonding times. The microstructure and compositional changes in the joint zone were analyzed by scanning electron microscopy equipped with energy dispersive spectroscopy and X-ray diffraction. Microhardness and shear strength tests were also applied to study the mechanical properties of the joints. It was found that with an increase in bonding time, the elements of interlayer diffused into the parent metals and formed various intermetallic compounds at the interface. Diffusion process led to the isothermal solidification and the bonding evolution in the joint zone. The results from mechanical tests showed that microhardness and shear strength values have a straight relation with bonding time so that the maximum shear strength of joint was obtained for a bond made with 60 min bonding time. - Highlights: • Liquid state diffusion bonding of Al2024 to Ti–6Al–4V was performed successfully. • Diffusion of the elements caused the formation of various intermetallics at the interface. • Microhardness and shear strength values have a straight relation with bonding time. • The maximum shear strength reached to 36 MPa in 60 min bonding time.

An investigation on microstructure evolution and mechanical properties during liquid state diffusion bonding of Al2024 to Ti–6Al–4V

International Nuclear Information System (INIS)

Samavatian, Majid; Halvaee, Ayoub; Amadeh, Ahmad Ali; Khodabandeh, Alireza

2014-01-01

Joining mechanism of Ti/Al dissimilar alloys was studied during liquid state diffusion bonding process using Cu/Sn/Cu interlayer at 510 °C under vacuum of 7.5 × 10 −5 Torr for various bonding times. The microstructure and compositional changes in the joint zone were analyzed by scanning electron microscopy equipped with energy dispersive spectroscopy and X-ray diffraction. Microhardness and shear strength tests were also applied to study the mechanical properties of the joints. It was found that with an increase in bonding time, the elements of interlayer diffused into the parent metals and formed various intermetallic compounds at the interface. Diffusion process led to the isothermal solidification and the bonding evolution in the joint zone. The results from mechanical tests showed that microhardness and shear strength values have a straight relation with bonding time so that the maximum shear strength of joint was obtained for a bond made with 60 min bonding time. - Highlights: • Liquid state diffusion bonding of Al2024 to Ti–6Al–4V was performed successfully. • Diffusion of the elements caused the formation of various intermetallics at the interface. • Microhardness and shear strength values have a straight relation with bonding time. • The maximum shear strength reached to 36 MPa in 60 min bonding time

Chemical Bond Parameters in Sr3MRhO6 (M=Rare earth)

Institute of Scientific and Technical Information of China (English)

无

2000-01-01

Chemical bond parameters, that is, bond covalency, bond valence, macroscopic linear susceptibility, and oxidation states of elements in Sr3MRhO6 (M=Sm, Eu, Tb, Dy, Ho, Er, Yb) have been calculated. The results indicate that the bond covalency of M-O decreases sharply with the decrease of ionic radius of M3+ from Sm to Yb, while no obvious trend has been found for Rh-O and Sr-O bonds. The global instability index indicates that the crystal structures of Sr3MrhO6 (M = Sm, Eu, Tb, Dy, Ho) have strained bonds.

Spin-state responses to light impurity substitution in low-spin perovskite LaCoO3

Science.gov (United States)

Tomiyasu, Keisuke; Kubota, Yuuki; Shimomura, Saya; Onodera, Mitsugi; Koyama, Syun-Ichi; Nojima, Tsutomu; Ishihara, Sumio; Nakao, Hironori; Murakami, Youichi

2013-06-01

We studied the spin-state responses to light impurity substitution in low-spin perovskite LaCoO3 (Co3+: d6) through magnetization, x-ray fluorescence, and electrical resistivity measurements of single-crystal LaCo0.99M0.01O3 (M = Cr, Mn, Fe, Ni). In the magnetization curves measured at 1.8 K, a change in the spin-state was not observed for Cr, Mn, or Fe substitution but was observed for Ni substitution. Strong magnetic anisotropy was also found in the Ni-substituted sample. The fluorescence measurements revealed that the valences were roughly estimated to be Cr3+, Mn(4-δ)+, Fe(3+δ')+, and Ni3+. From the observed chemical trends, we propose that the chemical potential is a key factor in inducing the change of the low-spin state. By expanding a model of the ferromagnetic spin-state heptamer generated by hole doping [Podlesnyak , Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.101.247603 101, 247603 (2008)], the emergence of highly anisotropic spin-state molecular ferromagnets induced by low-spin Ni3+ with Jahn-Teller activity is suggested. We also discuss applicability of the present results to other materials with Fe (d6).

Effect of Sr substitution on superconductivity in Hg2(Ba1-ySry)2YCu2O8-d (part2): bond valence sum approach of the hole distribution

OpenAIRE

Toulemonde, P.; Odier, P.; Bordet, P.; Floch, S. Le; Suard, E.

2004-01-01

The effects of Sr substitution on superconductivity, and more particulary the changes induced in the hole doping mechanism, were investigated in Hg2(Ba1-ySry)2YCu2O8-d by a "bond valence sum" analysis with Sr content from y = 0.0 to y = 1.0. A comparison with CuBa2YCu2O7-d and Cu2Ba2YCu2O8 systems suggests a possible explanation of the Tc enhancement from 0 K for y = 0.0 to 42 K for y = 1.0. The charge distribution among atoms of the unit cell was determined from the refined structure, for y ...

Towards a unified description of the hydrogen bond network of liquid water: A dynamics based approach

International Nuclear Information System (INIS)

Ozkanlar, Abdullah; Zhou, Tiecheng; Clark, Aurora E.

2014-01-01

The definition of a hydrogen bond (H-bond) is intimately related to the topological and dynamic properties of the hydrogen bond network within liquid water. The development of a universal H-bond definition for water is an active area of research as it would remove many ambiguities in the network properties that derive from the fixed definition employed to assign whether a water dimer is hydrogen bonded. This work investigates the impact that an electronic-structure based definition, an energetic, and a geometric definition of the H-bond has upon both topological and dynamic network behavior of simulated water. In each definition, the use of a cutoff (either geometric or energetic) to assign the presence of a H-bond leads to the formation of transiently bonded or broken dimers, which have been quantified within the simulation data. The relative concentration of transient species, and their duration, results in two of the three definitions sharing similarities in either topological or dynamic features (H-bond distribution, H-bond lifetime, etc.), however no two definitions exhibit similar behavior for both classes of network properties. In fact, two networks with similar local network topology (as indicated by similar average H-bonds) can have dramatically different global network topology (as indicated by the defect state distributions) and altered H-bond lifetimes. A dynamics based correction scheme is then used to remove artificially transient H-bonds and to repair artificially broken bonds within the network such that the corrected network exhibits the same structural and dynamic properties for two H-bond definitions (the properties of the third definition being significantly improved). The algorithm described represents a significant step forward in the development of a unified hydrogen bond network whose properties are independent of the original hydrogen bond definition that is employed

Advanced fabrication method for the preparation of MOF thin films: Liquid-phase epitaxy approach meets spin coating method.

KAUST Repository

Chernikova, Valeriya; Shekhah, Osama; Eddaoudi, Mohamed

2016-01-01

Here we report a new and advanced method for the fabrication of highly oriented/polycrystalline metal-organic framework (MOF) thin films. Building on the attractive features of the liquid-phase epitaxy (LPE) approach, a facile spin coating method

Rashba effect and enriched spin-valley coupling in Ga X /M X2 (M = Mo, W; X = S, Se, Te) heterostructures

Science.gov (United States)

Zhang, Qingyun; Schwingenschlögl, Udo

2018-04-01

Using first-principles calculations, we investigate the electronic properties of the two-dimensional Ga X /MX 2 (M = Mo, W; X = S, Se, Te) heterostructures. Orbital hybridization between Ga X and MX 2 is found to result in Rashba splitting at the valence-band edge around the Γ point, which grows for increasing strength of the spin-orbit coupling in the p orbitals of the chalcogenide atoms. The location of the valence-band maximum in the Brillouin zone can be tuned by strain and application of an out-of-plane electric field. The coexistence of Rashba splitting (in-plane spin direction) and band splitting at the K and K' valleys (out-of-plane spin direction) makes Ga X /MX 2 heterostructures interesting for spintronics and valleytronics. They are promising candidates for two-dimensional spin-field-effect transistors and spin-valley Hall effect devices. Our findings shed light on the spin-valley coupling in van der Waals heterostructures.

Topological Symmetry, Spin Liquids and CFT Duals of Polyakov Model with Massless Fermions

Energy Technology Data Exchange (ETDEWEB)

Unsal, Mithat

2008-04-30

We prove the absence of a mass gap and confinement in the Polyakov model with massless complex fermions in any representation of the gauge group. A U(1){sub *} topological shift symmetry protects the masslessness of one dual photon. This symmetry emerges in the IR as a consequence of the Callias index theorem and abelian duality. For matter in the fundamental representation, the infrared limits of this class of theories interpolate between weakly and strongly coupled conformal field theory (CFT) depending on the number of flavors, and provide an infinite class of CFTs in d = 3 dimensions. The long distance physics of the model is same as certain stable spin liquids. Altering the topology of the adjoint Higgs field by turning it into a compact scalar does not change the long distance dynamics in perturbation theory, however, non-perturbative effects lead to a mass gap for the gauge fluctuations. This provides conceptual clarity to many subtle issues about compact QED{sub 3} discussed in the context of quantum magnets, spin liquids and phase fluctuation models in cuprate superconductors. These constructions also provide new insights into zero temperature gauge theory dynamics on R{sup 2,1} and R{sup 2,1} x S{sup 1}. The confined versus deconfined long distance dynamics is characterized by a discrete versus continuous topological symmetry.

One hundred years of Lewis Chemical Bond!

Indian Academy of Sciences (India)

2016-09-20

Sep 20, 2016 ... Chemists knew how many electrons are there in each element and were also aware of stable electronic configurations. For example, 'inert gases' having. 8 electrons in the valence shell (now known as s and p orbitals) were very stable. Bonding in polar molecules, called electrovalent those days, such as ...

Reversible spin texture in ferroelectric Hf O2

Science.gov (United States)

Tao, L. L.; Paudel, Tula R.; Kovalev, Alexey A.; Tsymbal, Evgeny Y.

2017-06-01

Spin-orbit coupling effects occurring in noncentrosymmetric materials are known to be responsible for nontrivial spin configurations and a number of emergent physical phenomena. Ferroelectric materials may be especially interesting in this regard due to reversible spontaneous polarization making possible a nonvolatile electrical control of the spin degrees of freedom. Here, we explore a technologically relevant oxide material, Hf O2 , which has been shown to exhibit robust ferroelectricity in a noncentrosymmetric orthorhombic phase. Using theoretical modelling based on density-functional theory, we investigate the spin-dependent electronic structure of the ferroelectric Hf O2 and demonstrate the appearance of chiral spin textures driven by spin-orbit coupling. We analyze these spin configurations in terms of the Rashba and Dresselhaus effects within the k .p Hamiltonian model and find that the Rashba-type spin texture dominates around the valence-band maximum, while the Dresselhaus-type spin texture prevails around the conduction band minimum. The latter is characterized by a very large Dresselhaus constant λD= 0.578 eV Å, which allows using this material as a tunnel barrier to produce tunneling anomalous and spin Hall effects that are reversible by ferroelectric polarization.

Spin-Resolved Photoemission on Anti-Ferromagnets: Direct Observation of Zhang-Rice Singlets in CuO

NARCIS (Netherlands)

Tjeng, L.H.; Sinkovic, B.; Brookes, N.B.; Goedkoop, J.B.; Hesper, R.; Pellegrin, E.; Groot, F.M.F. de; Altieri, S.; Hulbert, S.L.; Shekel, E.; Sawatzky, G.A.

1997-01-01

We demonstrate that it is possible to obtain spin-resolved valence band spectra with a very high degree of spin polarization from antiferromagnetic transition metal materials if the excitation light is circularly polarized and has an energy close to the cation 2p3/2 (L3) white line. We are able to

Valence control of cobalt oxide thin films by annealing atmosphere

Energy Technology Data Exchange (ETDEWEB)

Wang Shijing [School of Materials Science and Engineering, University of Science and Technology Beijing, No. 30 Xueyuan Road, Beijing 100083 (China); Zhang Boping, E-mail: bpzhang@ustb.edu.cn [School of Materials Science and Engineering, University of Science and Technology Beijing, No. 30 Xueyuan Road, Beijing 100083 (China); Zhao Cuihua; Li Songjie; Zhang Meixia; Yan Liping [School of Materials Science and Engineering, University of Science and Technology Beijing, No. 30 Xueyuan Road, Beijing 100083 (China)

2011-02-01

The cobalt oxide (CoO and Co{sub 3}O{sub 4}) thin films were successfully prepared using a spin-coating technique by a chemical solution method with CH{sub 3}OCH{sub 2}CH{sub 2}OH and Co(NO{sub 3}){sub 2}.6H{sub 2}O as starting materials. The grayish cobalt oxide films had uniform crystalline grains with less than 50 nm in diameter. The phase structure is able to tailor by controlling the annealing atmosphere and temperature, in which Co{sub 3}O{sub 4} thin film was obtained by annealing in air at 300-600, and N{sub 2} at 300, and transferred to CoO thin film by raising annealing temperature in N{sub 2}. The fitted X-ray photoelectron spectroscopy (XPS) spectra of the Co2p electrons are distinguishable from different valence states of cobalt oxide especially for their satellite structure. The valence control of cobalt oxide thin films by annealing atmosphere contributes to the tailored optical absorption property.

Functional organic materials based on polymerized liquid-crystal monomers: supramolecular hydrogen-bonded systems.

Science.gov (United States)

Broer, Dirk J; Bastiaansen, Cees M W; Debije, Michael G; Schenning, Albertus P H J

2012-07-16

Functional organic materials are of great interest for a variety of applications. To obtain precise functional properties, well-defined hierarchically ordered supramolecular materials are crucial. The self-assembly of liquid crystals has proven to be an extremely useful tool in the development of well-defined nanostructured materials. We have chosen the illustrative example of photopolymerizable hydrogen-bonding mesogens to show that a wide variety of functional materials can be made from a relatively simple set of building blocks. Upon mixing these compounds with other reactive mesogens, nematic, chiral nematic, and smectic or columnar liquid-crystalline phases can be formed that can be applied as actuators, sensors and responsive reflectors, and nanoporous membranes, respectively. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Polarised quark distributions in the nucleon from semi-inclusive spin asymmetries

CERN Document Server

Adeva, B; Arik, E; Arvidson, A; Badelek, B; Bardin, G; Baum, G; Berglund, P; Betev, L; Birsa, R; De Botton, N R; Bradamante, Franco; Bravar, A; Bressan, A; Bültmann, S; Burtin, E; Crabb, D; Cranshaw, J; Çuhadar-Dönszelmann, T; Dalla Torre, S; Van Dantzig, R; Derro, B R; Deshpande, A A; Dhawan, S K; Dulya, C M; Eichblatt, S; Fasching, D; Feinstein, F; Fernández, C; Forthmann, S; Frois, Bernard; Gallas, A; Garzón, J A; Gilly, H; Giorgi, M A; von Goeler, E; Görtz, S; Gracia, G; De Groot, N; Grosse-Perdekamp, M; Haft, K; Von Harrach, D; Hasegawa, T; Hautle, P; Hayashi, N; Heusch, C A; Horikawa, N; Hughes, V W; Igo, G; Ishimoto, S; Iwata, S; Kabuss, E M; Kageya, T; Karev, A G; Kessler, H J; Ketel, T; Kiryluk, J; Kiselev, Yu F; Krämer, Dietrich; Krivokhizhin, V G; Kröger, W; Kukhtin, V V; Kurek, K; Kyynäräinen, J; Lamanna, M; Landgraf, U; Le Goff, J M; Lehár, F; de Lesquen, A; Lichtenstadt, J; Litmaath, M; Magnon, A; Mallot, G K; Marie, F; Martin, A; Martino, J; Matsuda, T; Mayes, B W; McCarthy, J S; Medved, K S; Meyer, W T; Van Middelkoop, G; Miller, D; Miyachi, Y; Mori, K; Moromisato, J H; Nassalski, J P; Naumann, Lutz; Niinikoski, T O; Oberski, J; Ogawa, A; Ozben, C; Pereira, H; Perrot-Kunne, F; Peshekhonov, V D; Pinsky, L; Platchkov, S K; Pló, M; Pose, D; Postma, H; Pretz, J; Puntaferro, R; Rädel, G; Rijllart, A; Reicherz, G; Roberts, J; Rodríguez, M; Rondio, Ewa; Roscherr, B; Sabo, I; Saborido, J; Sandacz, A; Savin, I A; Schiavon, R P; Schiller, A; Sichtermann, E P; Simeoni, F; Smirnov, G I; Staude, A; Steinmetz, A; Stiegler, U; Stuhrmann, H B; Szleper, M; Tessarotto, F; Thers, D; Tlaczala, W; Tripet, A; Ünel, G; Velasco, M; Vogt, J; Voss, Rüdiger; Whitten, C; Windmolders, R; Willumeit, R; Wislicki, W; Witzmann, A; Ylöstalo, J; Zanetti, A M; Zaremba, K; Zhao, J

1998-01-01

We present a measurement of semi-inclusive spin asymmetries for positively and negatively charged hadrons from deep inelastic scattering of polarised muons on polarised protons and deuterons in the range $0.003$1~GeV$^2$. Compared to our previous publication on this subject, with the new data the statistical errors have been reduced by nearly a factor of two. From these asymmetries and our inclusive spin asymmetries we determine the polarised quark distributions of valence quarks and non-strange sea quarks at $Q^2$=10~GeV$^2$. The polarised $u$ valence quark distribution, $\\Delta u_v(x)$, is positive and the polarisation increases with $x$. The polarised $d$ valence quark distribution, $\\Delta d_v(x)$, is negative and the non-strange sea distribution, $\\Delta \\bar q(x)$, is consistent with zero over the measured range of $x$. We find for the first moments $\\int_0^1 \\Delta u_v(x) {\\rm d}x = 0.77 \\pm 0.10 \\pm 0.08$, $\\int_0^1 \\Delta d_v(x) {\\rm d}x = -0.52 \\pm 0.14 \\pm 0.09$ and $\\int_0^1 \\Delta \\bar q(x) {\\rm ...

Exchange Interactions on the Highest-Spin Reported Molecule: the Mixed-Valence Fe42 Complex

Science.gov (United States)

Aravena, Daniel; Venegas-Yazigi, Diego; Ruiz, Eliseo

2016-04-01

The finding of high-spin molecules that could behave as conventional magnets has been one of the main challenges in Molecular Magnetism. Here, the exchange interactions, present in the highest-spin molecule published in the literature, Fe42, have been analysed using theoretical methods based on Density Functional Theory. The system with a total spin value S = 45 is formed by 42 iron centres containing 18 high-spin FeIII ferromagnetically coupled and 24 diamagnetic low-spin FeII ions. The bridging ligands between the two paramagnetic centres are two cyanide ligands coordinated to the diamagnetic FeII cations. Calculations were performed using either small Fe4 or Fe3 models or the whole Fe42 complex, showing the presence of two different ferromagnetic couplings between the paramagnetic FeIII centres. Finally, Quantum Monte Carlo simulations for the whole system were carried out in order to compare the experimental and simulated magnetic susceptibility curves from the calculated exchange coupling constants with the experimental one. This comparison allows for the evaluation of the accuracy of different exchange-correlation functionals to reproduce such magnetic properties.

Magnetic behavior of Si-Ge bond in SixGe4-x nano-clusters

Science.gov (United States)

Nahali, Masoud; Mehri, Ali

2018-06-01

The structure of SixGe4-x nano-clusters were optimized by MPW1B95 level of theory using MG3S and SDB-aug-cc-PVTZ basis set. The agreement of the calculated ionization and dissociation energies with experimental values validates the reported structures of nano-clusters and justifies the use of hybrid meta density functional method. Since the Si-Si bond is stronger than Si-Ge and Ge-Ge bonds, the Si-Si, Si-Ge, and Ge-Ge diagonal bonds determine the precedence of the stability in these nano-clusters. The hybrid meta density functional calculations were carried out to investigate the adsorption of CO on all possible SixGe4-x nano-clusters. It was found that the silicon atom generally makes a stronger bond with CO than germanium and thereby preferentially affects the shape of structures having higher multiplicity. In Si-Ge structures with higher spin more than 95% of spins accumulate on positions with less bonds to other atoms of the cluster. Through CO adsorption on these clusters bridge structures are made that behave as spin bridge which conduct the spin from the nano-cluster surface to the adsorbate atoms. A better understanding of bridged structures was achieved upon introducing the 'spin bridge' concept. Based on exhaustive spin density analysis, it was found that the reason for the extra negative charge on oxygen in the bridged structures is the relocation of spin from the surface through the bridge.

On the mechanism of spin-dependent (e,2e) scattering from a ferromagnetic surface

International Nuclear Information System (INIS)

Samarin, S N; Sergeant, A D; Pravica, L; Cvejanovic, D; Wilkie, P; Guagliardo, P; Williams, J F; Artamonov, O M; Suvorova, A A

2009-01-01

A simple model is suggested for a qualitative analysis of spin-dependent (e,2e) reaction on a ferromagnetic surface. The model is based on the scattering of the primary electron with the average spin projection 1 > by the valence electron with the average spin projection 2 >. To test the model the energy distributions of correlated electron pairs are measured for parallel and anti-parallel orientations of the magnetic moment of the cobalt film and polarization vector of the incident beam. The proposed model explains qualitatively the spin-asymmetry of the measured binding energy spectrum.

Oxygen Evolution at Manganite Perovskite Ruddlesden-Popper Type Particles: Trends of Activity on Structure, Valence and Covalence

Directory of Open Access Journals (Sweden)

Majid Ebrahimizadeh Abrishami

2016-11-01

Full Text Available An improved understanding of the correlation between the electronic properties of Mn-O bonds, activity and stability of electro-catalysts for the oxygen evolution reaction (OER is of great importance for an improved catalyst design. Here, an in-depth study of the relation between lattice structure, electronic properties and catalyst performance of the perovskite Ca1−xPrxMnO3 and the first-order RP-system Ca2−xPrxMnO4 at doping levels of x = 0, 0.25 and 0.5 is presented. Lattice structure is determined by X-ray powder diffraction and Rietveld refinement. X-ray absorption spectroscopy of Mn-L and O-K edges gives access to Mn valence and covalency of the Mn-O bond. Oxygen evolution activity and stability is measured by rotating ring disc electrode studies. We demonstrate that the highest activity and stability coincidences for systems with a Mn-valence state of +3.7, though also requiring that the covalency of the Mn-O bond has a relative minimum. This observation points to an oxygen evolution mechanism with high redox activity of Mn. Covalency should be large enough for facile electron transfer from adsorbed oxygen species to the MnO6 network; however, it should not be hampered by oxidation of the lattice oxygen, which might cause a crossover to material degradation. Since valence and covalency changes are not entirely independent, the introduction of the energy position of the eg↑ pre-edge peak in the O-K spectra as a new descriptor for oxygen evolution is suggested, leading to a volcano-like representation of the OER activity.

Irrational Charge from Topological Order

Science.gov (United States)

Moessner, R.; Sondhi, S. L.

2010-10-01

Topological or deconfined phases of matter exhibit emergent gauge fields and quasiparticles that carry a corresponding gauge charge. In systems with an intrinsic conserved U(1) charge, such as all electronic systems where the Coulombic charge plays this role, these quasiparticles are also characterized by their intrinsic charge. We show that one can take advantage of the topological order fairly generally to produce periodic Hamiltonians which endow the quasiparticles with continuously variable, generically irrational, intrinsic charges. Examples include various topologically ordered lattice models, the three-dimensional resonating valence bond liquid on bipartite lattices as well as water and spin ice. By contrast, the gauge charges of the quasiparticles retain their quantized values.

Resonance-inclined optical nuclear spin polarization of liquids in diamond structures

Science.gov (United States)

Chen, Q.; Schwarz, I.; Jelezko, F.; Retzker, A.; Plenio, M. B.

2016-02-01

Dynamic nuclear polarization (DNP) of molecules in a solution at room temperature has the potential to revolutionize nuclear magnetic resonance spectroscopy and imaging. The prevalent methods for achieving DNP in solutions are typically most effective in the regime of small interaction correlation times between the electron and nuclear spins, limiting the size of accessible molecules. To solve this limitation, we design a mechanism for DNP in the liquid phase that is applicable for large interaction correlation times. Importantly, while this mechanism makes use of a resonance condition similar to solid-state DNP, the polarization transfer is robust to a relatively large detuning from the resonance due to molecular motion. We combine this scheme with optically polarized nitrogen-vacancy (NV) center spins in nanodiamonds to design a setup that employs optical pumping and is therefore not limited by room temperature electron thermal polarization. We illustrate numerically the effectiveness of the model in a flow cell containing nanodiamonds immobilized in a hydrogel, polarizing flowing water molecules 4700-fold above thermal polarization in a magnetic field of 0.35 T, in volumes detectable by current NMR scanners.

ESR studies on the spin-liquid candidate κ-(BEDT-TTF){sub 2}Cu{sub 2}(CN){sub 3}: Anomalous response below T=8 K

Energy Technology Data Exchange (ETDEWEB)

Padmalekha, K.G.; Blankenhorn, M.; Ivek, T.; Bogani, L. [1. Physikalisches Institut, Universität Stuttgart, Pfaffenwaldring 57, D-70550 Stuttgart (Germany); Schlueter, J.A. [Materials Science Division, Argonne National Laboratory, Argonne, IL 60439 (United States); Dressel, M., E-mail: dressel@pi1.physik.uni-stuttgart.de [1. Physikalisches Institut, Universität Stuttgart, Pfaffenwaldring 57, D-70550 Stuttgart (Germany)

2015-03-01

The organic conductor κ-(BEDT-TTF){sub 2}Cu{sub 2}(CN){sub 3} seems to form a quantum spin liquid, although at low temperatures unusual properties are seen in the charge, spin and lattice degrees of freedom. Here we report results of X-band ESR studies of κ-(BEDT-TTF){sub 2}Cu{sub 2}(CN){sub 3} single crystals as a function of temperature and angle. We find indications of two anisotropic relaxation mechanisms at low temperatures and compare them to the spin-liquid behavior observed in other strongly correlated systems. In addition, we can recognize charge inhomogeneities in the copper ions of the anion layer. This disorder might be linked to the dielectric response measured in this compound.

Valence electron structure and properties of the ZrO2

Institute of Scientific and Technical Information of China (English)

2008-01-01

To reveal the properties of ZrO2 at the atom and electron levels, the valence elec- tron structures of three ZrO2 phases were analyzed on the basis of the empirical electron theory of solids and molecules. The results showed that the hybridization levels of Zr and O atoms in the m-ZrO2 were the same as those in the t-ZrO2, while those in the c-ZrO2 rose markedly. The electron numbers and bond energies on the strongest covalent bonds in the m-ZrO2 phase were the greatest, the values were 0.901106 and 157.5933 kJ/mol, respectively. Those in the t-ZrO2 phase took second place, which were 0.722182 and 123.9304 kJ/mol, and those in the c-ZrO2 phase were the smallest, which were 0.469323 and 79.0289 kJ/mol. According to the product of the bond energy on the strongest covalent bond and equivalent bond number (this value reflected the crystal cohesive energy), the order from the greatness to smallness was the c-ZrO2> t-ZrO2 > m-ZrO2. This showed that the m-phase bonds were the tightest, their energy was the smallest, the crystal cohe- sive energy of the m-phase was the largest, and the m-phase existed most stably at room temperature. So it must need energy or higher temperature to take apart the stronger covalent bonds to form a new phase.

Valence electron structure and properties of the ZrO2

Institute of Scientific and Technical Information of China (English)

LI JinPing; MENG SongHe; HAN JieCai; ZHANG XingHong

2008-01-01

To reveal the properties of ZrO2 at the atom and electron levels, the valence elec-tron structures of three ZrO2 phases were analyzed on the basis of the empirical electron theory of solids and molecules. The results showed that the hybridization levels of Zr and O atoms in the m-ZrO2 were the same as those in the t-ZrO2, while those in the c-ZrO2 rose markedly. The electron numbers and bond energies on the strongest covalent bonds in the m-ZrO2 phase were the greatest, the values were 0.901106 and 157.5933 kJ/mol, respectively. Those in the t-ZrO2 phase took second place, which were 0.722182 and 123.9304 kJ/mol, and those in the c-ZrO2 phase were the smallest, which were 0.469323 and 79.0289 kJ/mol. According to the product of the bond energy on the strongest covalent bond and equivalent bond number (this value reflected the crystal cohesive energy), the order from the greatness to smallness was the c-ZrO2 t-ZrO2 m-ZrO2. This showed that the m-phase bonds were the tightest, their energy was the smallest, the crystal cohe-sive energy of the m-phase was the largest, and the m-phase existed most stably at room temperature. So it must need energy or higher temperature to take apart the stronger covalent bonds to form a new phase.

Synthesis and characterization of a liquid Eu precursor (EuCp{sup pm}{sub 2}) allowing for valence control of Eu ions doped into GaN by organometallic vapor phase epitaxy

Energy Technology Data Exchange (ETDEWEB)

Mitchell, Brandon, E-mail: bmitchell@wcupa.edu [Department of Physics, West Chester University, West Chester, PA, 19383 (United States); Division of Materials and Manufacturing Science, Graduate School of Engineering, Osaka University, 2-1 Yamadaoka, Suita, Osaka, 565-0871 (Japan); Koizumi, Atsushi; Nunokawa, Takumi; Wakamatsu, Ryuta; Lee, Dong-gun; Saitoh, Yasuhisa; Timmerman, Dolf [Division of Materials and Manufacturing Science, Graduate School of Engineering, Osaka University, 2-1 Yamadaoka, Suita, Osaka, 565-0871 (Japan); Kuboshima, Yoshinori; Mogi, Takayuki; Higashi, Shintaro; Kikukawa, Kaoru [Kojundo Chemical Laboratory Co., Ltd., 5-1-28 Chiyoda, Sakado, Saitama, 350-0284 (Japan); Ofuchi, Hironori; Honma, Tetsuo [Japan Synchrotron Radiation Research Institute (JASRI/SPring-8), 1-1-1 Kouto, Sayo-cho, Sayo-gun, Hyogo, 679-5198 (Japan); Fujiwara, Yasufumi, E-mail: fujiwara@mat.eng.osaka-u.ac.jp [Division of Materials and Manufacturing Science, Graduate School of Engineering, Osaka University, 2-1 Yamadaoka, Suita, Osaka, 565-0871 (Japan)

2017-06-01

A liquid Eu precursor, bis(normal-propyl-tetramethylcyclopentadienyl)europium has been synthesized. This precursor exists as a liquid at temperatures higher than 49 °C, has a moderately high vapor pressure, contains no oxygen in its molecular structure, and can be distilled to high purity. These properties make it ideal for doping using a chemical vapor or atomic layer deposition method, and provide a degree of control previously unavailable. As a precursor the Eu exists in the divalent valance state, however, once doped into GaN by organometallic vapor phase epitaxy, the room-temperature photoluminescence of the Eu-doped GaN exhibited the typical red emission due to the intra-4f shell transition of trivalent Eu. After variation of the growth temperature, it was found that divalent Eu could be stabilized in the GaN matrix. By tuning the Fermi level through donor doping, the ratio of Eu{sup 2+} to Eu{sup 3+} could be controlled. The change in valence state of the Eu ions was confirmed using X-ray absorption near-edge structure. - Highlights: • A liquid Eu precursor was synthesized and its properties were characterized. • Precursor has a low melting point and a moderately high vapor pressure. • Does not contain oxygen in its molecular structure. • Eu can changed its valance state when incorporated into GaN. • Valence state of Eu in GaN can be controlled by donor doping.

Tantalum surface oxidation: Bond relaxation, energy entrapment, and electron polarization

Energy Technology Data Exchange (ETDEWEB)

Guo, Yongling [Key Laboratory of Low-Dimensional Materials and Application Technologies (Ministry of Education), Hunan Provincial Key Laboratory of Thin Film Materials and Devices, Faculty of Materials Science and Engineering, Xiangtan University, Hunan 411105 (China); Bo, Maolin [Yangtze Normal University, College of Mechanical and Electrical Engineering, Chongqing 408100 (China); Wang, Yan [School of Information and Electronic Engineering, Hunan University of Science and Technology, Hunan 411201 (China); Liu, Yonghui [Key Laboratory of Low-Dimensional Materials and Application Technologies (Ministry of Education), Hunan Provincial Key Laboratory of Thin Film Materials and Devices, Faculty of Materials Science and Engineering, Xiangtan University, Hunan 411105 (China); Sun, Chang Q. [NOVITAS, School of Electrical and Electronic Engineering, Nanyang Technological University, Singapore 639798 (Singapore); Huang, Yongli, E-mail: huangyongli@xtu.edu.cn [Key Laboratory of Low-Dimensional Materials and Application Technologies (Ministry of Education), Hunan Provincial Key Laboratory of Thin Film Materials and Devices, Faculty of Materials Science and Engineering, Xiangtan University, Hunan 411105 (China)

2017-02-28

Graphical abstract: The bond, electron and energy relaxation result in core level energy shift, local densification, quantum entrapment and electron polarization of bonding electrons. - Highlights: • Increasing the oxygen coverage lowers the adsorption energy associated with lattice reconstruction. • Electrons transfer from Ta surface atoms to sp-hydrated oxygen, creating dipole moment that decreases the work function. • Oxygen chemisorption modified valence density-of-state (DOS) for Ta with four excessive DOS features: O−Ta bonding, O{sup 2−} lone pairs, Ta+ electron holes, and the lone-pair polarized Ta dipoles. • The bond, electron and energy relaxation between surface undercoordinated atoms are responsible for core level energy shift, local densification, quantum entrapment and electron polarization of bonding electrons. - Abstract: A combination of photoelectron spectrometric analysis and density functional theory calculations has enabled reconciliation of the bond-energy-electron relaxation for the Ta(100, 110, 111) surfaces chemisorbed with oxygen at different coverages. Results show that increasing oxygen coverage lowers the adsorption energy associated with lattice reconstruction. Valence electrons transfer from Ta surface atoms to oxygen to create four excessive DOS features in terms of O−Ta bonding, lone pairs of oxygen, Ta{sup +} electron holes, and polarized Ta dipoles. Oxidation proceeds in the following dynamics: oxygen gets electrons from two neighboring Ta atoms left behind Ta{sup +}; the sp{sup 3}-orbital hybridization takes place with additional two electron lone pairs, the lone pairs polarize the other two Ta neighbors becoming dipoles. X-ray photoelectron spectral analysis results in the 4f binding energy of an isolated Ta atom and its shift upon bond formation and oxidation. Exercises provide not only a promising numerical approach for the quantitative information about the bond and electronic behavior but also consistent

Tantalum surface oxidation: Bond relaxation, energy entrapment, and electron polarization

International Nuclear Information System (INIS)

Guo, Yongling; Bo, Maolin; Wang, Yan; Liu, Yonghui; Sun, Chang Q.; Huang, Yongli

2017-01-01

Graphical abstract: The bond, electron and energy relaxation result in core level energy shift, local densification, quantum entrapment and electron polarization of bonding electrons. - Highlights: • Increasing the oxygen coverage lowers the adsorption energy associated with lattice reconstruction. • Electrons transfer from Ta surface atoms to sp-hydrated oxygen, creating dipole moment that decreases the work function. • Oxygen chemisorption modified valence density-of-state (DOS) for Ta with four excessive DOS features: O−Ta bonding, O"2"− lone pairs, Ta+ electron holes, and the lone-pair polarized Ta dipoles. • The bond, electron and energy relaxation between surface undercoordinated atoms are responsible for core level energy shift, local densification, quantum entrapment and electron polarization of bonding electrons. - Abstract: A combination of photoelectron spectrometric analysis and density functional theory calculations has enabled reconciliation of the bond-energy-electron relaxation for the Ta(100, 110, 111) surfaces chemisorbed with oxygen at different coverages. Results show that increasing oxygen coverage lowers the adsorption energy associated with lattice reconstruction. Valence electrons transfer from Ta surface atoms to oxygen to create four excessive DOS features in terms of O−Ta bonding, lone pairs of oxygen, Ta"+ electron holes, and polarized Ta dipoles. Oxidation proceeds in the following dynamics: oxygen gets electrons from two neighboring Ta atoms left behind Ta"+; the sp"3-orbital hybridization takes place with additional two electron lone pairs, the lone pairs polarize the other two Ta neighbors becoming dipoles. X-ray photoelectron spectral analysis results in the 4f binding energy of an isolated Ta atom and its shift upon bond formation and oxidation. Exercises provide not only a promising numerical approach for the quantitative information about the bond and electronic behavior but also consistent insight into the

EPR-spin probe studies of model polymers: separation of covalent cross-linking effects from hydrogen bonding effects in swelled Argonne Premium Coal samples

Energy Technology Data Exchange (ETDEWEB)

Spears, D.R.; Sady, W.; Tucker, D.; Kispert, L.D. (University of Alabama, Tuscaloosa, AL (United States). Chemistry Dept.)

The swelling behaviour of 2-12% cross-linked polystyrene-divinylbenzene (PSDVB) copolymers was examined by an EPR-spin probe technique. It was observed that the mechanism of spin probe inclusion was the intercalation into the matrix rather than diffusion into the pores. The disruption of van der Waals forces between adjacent aromatic rings appeared to be the primary mechanism for pyridine swelling of PSDVB. By comparing the data to results from coal swelling studies it was also inferred that the extent of hydrogen bonding in coal will have a much greater impact on its swelling properties than its covalently cross-linked character. 24 refs., 6 figs.

An electron diffraction and bond valence sum study of the space group symmetries and structures of the photocatalytic 1:1 ordered A2InNbO6 double perovskites (A=Ca2+, Sr2+, Ba2+)

International Nuclear Information System (INIS)

Ting, V.; Liu, Y.; Withers, R.L.; Krausz, E.

2004-01-01

A careful investigation has been carried out into the space group symmetries, structures and crystal chemistries of the 1:1 B-site ordered double perovskites A 2 InNbO 6 (A=Ca 2+ , Sr 2+ , Ba 2+ ) using a combination of bond valence sum calculations, powder XRD and electron diffraction. A recent investigation of these compounds by Yin et al. reported a random distribution of In 3+ and Nb 5+ ions onto the perovskite B-site positions of these compounds and hence Pm3-barm (a=a p , subscript p for parent perovskite sub-structure) space group symmetry for the A=Ba and Sr compounds and Pnma (a=a p +b p , b=-a p +b p , c=2c p ) space group symmetry for the A=Ca compound. A careful electron diffraction study, however, shows that both the A=Ca and Sr compounds occur at room temperature in P12 1 /n1 (a=a p +b p , b=-a p +b p , c=2c p ) perovskite-related superstructure phases while the A=Ba compound occurs in the Fm3-barm, a=2a p , elpasolite structure type. Bond valence sum calculations are used to explain why this should be so as well as to provide a useful first-order approximation to the structures of each of the compounds

Spin-orbit interaction driven dimerization in one dimensional frustrated magnets

Science.gov (United States)

Zhang, Shang-Shun; Batista, Cristian D.

Spin nematic ordering has been proposed to emerge near the saturation of field of a class of frustrated magnets. The experimental observation of this novel phase is challenging for the traditional experimental probes. Nematic spin ordering is expected to induce a local quadrupolar electric moment via the spin-orbit coupling. However, a finite spin-orbit interaction explicitly breaks the U(1) symmetry of global spin rotations down to Z2, which renders the traditional nematic order no longer well-defined. In this work we investigate the relevant effect of spin-orbit interaction on the 1D frustrated J1 -J2 model. The real and the imaginary parts of the nematic order parameter belong to different representations of the discrete symmetry group of the new Hamiltonian. We demonstrate that spin-orbit coupling stabilizes the real component and simultaneously induces bond dimerization in most of the phase diagram. Such a bond dimerization can be observed with X-rays or nuclear magnetic resonance. In addition, an incommensurate bond-density wave (ICBDW) appears for smaller values of J2 / |J1 | . The experimental fingerprint of the ICBDW is a double-horn shape of the the NMR line. These conclusions can shed light on the experimental search of this novel phase.

Bonding in Sulfur-Oxygen Compounds-HSO/SOH and SOO/OSO: An Example of Recoupled Pair π Bonding.

Science.gov (United States)

Lindquist, Beth A; Takeshita, Tyler Y; Woon, David E; Dunning, Thom H

2013-10-08

The ground states (X(2)A″) of HSO and SOH are extremely close in energy, yet their molecular structures differ dramatically, e.g., re(SO) is 1.485 Å in HSO and 1.632 Å in SOH. The SO bond is also much stronger in HSO than in SOH: 100.3 kcal/mol versus 78.8 kcal/mol [RCCSD(T)-F12/AVTZ]. Similar differences are found in the SO2 isomers, SOO and OSO, depending on whether the second oxygen atom binds to oxygen or sulfur. We report generalized valence bond and RCCSD(T)-F12 calculations on HSO/SOH and OSO/SOO and analyze the bonding in all four species. We find that HSO has a shorter and stronger SO bond than SOH due to the presence of a recoupled pair bond in the π(a″) system of HSO. Similarly, the bonding in SOO and OSO differs greatly. SOO is like ozone and has substantial diradical character, while OSO has two recoupled pair π bonds and negligible diradical character. The ability of the sulfur atom to form recoupled pair bonds provides a natural explanation for the dramatic variation in the bonding in these and many other sulfur-oxygen compounds.

Excitations in the field-induced quantum spin liquid state of α-RuCl3

Science.gov (United States)

Banerjee, Arnab; Lampen-Kelley, Paula; Knolle, Johannes; Balz, Christian; Aczel, Adam Anthony; Winn, Barry; Liu, Yaohua; Pajerowski, Daniel; Yan, Jiaqiang; Bridges, Craig A.; Savici, Andrei T.; Chakoumakos, Bryan C.; Lumsden, Mark D.; Tennant, David Alan; Moessner, Roderich; Mandrus, David G.; Nagler, Stephen E.

2018-03-01

The celebrated Kitaev quantum spin liquid (QSL) is the paradigmatic example of a topological magnet with emergent excitations in the form of Majorana Fermions and gauge fluxes. Upon breaking of time-reversal symmetry, for example in an external magnetic field, these fractionalized quasiparticles acquire non-Abelian exchange statistics, an important ingredient for topologically protected quantum computing. Consequently, there has been enormous interest in exploring possible material realizations of Kitaev physics and several candidate materials have been put forward, recently including α-RuCl3. In the absence of a magnetic field this material orders at a finite temperature and exhibits low-energy spin wave excitations. However, at moderate energies, the spectrum is unconventional and the response shows evidence for fractional excitations. Here we use time-of-flight inelastic neutron scattering to show that the application of a sufficiently large magnetic field in the honeycomb plane suppresses the magnetic order and the spin waves, leaving a gapped continuum spectrum of magnetic excitations. Our comparisons of the scattering to the available calculations for a Kitaev QSL show that they are consistent with the magnetic field induced QSL phase.

Nonlinear spin fluctuations in the Fermi liquid of itinerant electron ferromagnets

International Nuclear Information System (INIS)

Solontsov, A.; Lacroix, C.

2003-01-01

A microscopic derivation of nonlinear equations of magnetic dynamics for itinerant ferromagnets is presented within the electron Fermi liquid model accounting for both long-range Coulomb and short-range interactions of quasiparticles, which founds the basis for the phenomenological description of nonlinear spin fluctuations (SF) using the Ginsburg-Landau formalism. Crystal lattice is shown to play a significant role screening the long-range Coulomb interaction and affecting magnetic dynamics. The spectrum of longitudinal SF with account of nonlinear mode-mode coupling is shown to result from an interplay of quasielastic SF and inelastic excitations near the magnon frequencies, both having mainly the nonlinear nature and arising due to their emission (absorption) by magnons

Electron momentum distributions and binding energies for the valence orbitals of hydrogen bromide and hydrogen iodide

International Nuclear Information System (INIS)

Brion, C.E.; McCarthy, I.E.; Suzuki, I.H.; Weigold, E.; Williams, G.R.J.; Bedford, K.L.; Kunz, A.B.; Weidman, R.

1981-12-01

The electron binding energy spectra and momentum distributions have been obtained for the valence orbitals of HBr and HI using noncoplanar symmetric electron coincidence spectroscopy at 1200eV. The weakly bonding inner valence ns orbitals, which have not been previously observed, have their spectroscopic (pole) strength severely split among a number of ion states. For HBr the strength of the main inner valence (ns) transition is 0.42 0.03 whereas for HI it is 0.37 0.04, in close agreement with that observed for the valence s orbitals of the corresponding isoelectronic inert gas atoms. The spectroscopic strength for the two outermost orbitals is found to be close to unity, in agreement with many body Green's function calculations. The measured momentum distributions are compared with several spherically averaged MO momentum distributions, as well as (for HBr) with a Green's function calculation of the generalized overlap amplitude (GOA). The GOA momentum distributions are in excellent agreement with the HBr data, both in shape and relative magnitude. Not all of the MO momentum distributions are in reasonable agreement with the data. Comparison is also made with the calculated momentum distributions for Kr, Br, Xe and I

The observation of valence band change on resistive switching of epitaxial Pr{sub 0.7}Ca{sub 0.3}MnO{sub 3} film using removable liquid electrode

Energy Technology Data Exchange (ETDEWEB)

Lee, Hong-Sub; Park, Hyung-Ho, E-mail: hhpark@yonsei.ac.kr [Department of Materials Science and Engineering, Yonsei University, Seodaemun-Ku, Seoul 120-749 (Korea, Republic of)

2015-12-07

The resistive switching (RS) phenomenon in transition metal oxides (TMOs) has received a great deal of attention for non-volatile memory applications. Various RS mechanisms have been suggested as to explain the observed RS characteristics. Many reports suggest that changes of interface and the role of oxygen vacancies originate in RS phenomena; therefore, in this study, we use a liquid drop of mercury as the top electrode (TE), epitaxial Pr{sub 0.7}Ca{sub 0.3}MnO{sub 3} (PCMO) (110) film of the perovskite manganite family for RS material, and an Nb-doped (0.7 at. %) SrTiO{sub 3} (100) single crystal as the substrate to observe changes in the interface between the TE and TMOs. The use of removable liquid electrode Hg drop as TE not only enables observation of the RS characteristic as a bipolar RS curve (counterclockwise) but also facilitates analysis of the valence band of the PCMO surface after resistive switching via photoelectron spectroscopy. The observed I-V behaviors of the low and high resistance states (HRS) are explained with an electrochemical migration model in PCMO film where accumulated oxygen vacancies at the interface between the Hg TE and PCMO (110) surface induce the HRS. The interpreted RS mechanism is directly confirmed via valence band spectrum analysis.

Solid Liquid Interdiffusion Bonding of Zn4Sb3 Thermoelectric Material with Cu Electrode

Science.gov (United States)

Lin, Y. C.; Lee, K. T.; Hwang, J. D.; Chu, H. S.; Hsu, C. C.; Chen, S. C.; Chuang, T. H.

2016-10-01

The ZnSb intermetallic compound may have thermoelectric applications because it is low in cost and environmentally friendly. In this study, a Zn4Sb3 thermoelectric element coated with a Ni barrier layer and a Ag reaction layer was bonded with a Ag-coated Cu electrode using a Ag/Sn/Ag solid-liquid interdiffusion bonding process. The results indicated that a Ni5Zn21 intermetallic phase formed easily at the Zn4Sb3/Ni interface, leading to sound adhesion. In addition, Sn film was found to react completely with the Ag layer to form a Ag3Sn intermetallic layer having a melting point of 480°C. The resulting Zn4Sb3 thermoelectric module can be applied at the optimized operation temperature (400°C) of Zn4Sb3 material as a thermoelectric element. The bonding strengths ranged from 14.9 MPa to 25.0 MPa, and shear tests revealed that the Zn4Sb3/Cu-joints fractured through the interior of the thermoelectric elements.

Spin-resolved entanglement spectroscopy of critical spin chains and Luttinger liquids

International Nuclear Information System (INIS)

Laflorencie, Nicolas; Rachel, Stephan

2014-01-01

Quantum critical chains are well-described and understood by virtue of conformal field theory. Still, the meaning of the real space entanglement spectrum—the eigenvalues of the reduced density matrix—of such systems remains elusive in general, even when there is an additional quantum number available such as the spin or particle number. In this paper, we explore in detail the properties and structure of the reduced density matrix of critical XXZ spin- (1/2) chains. We investigate the quantum/thermal correspondence between the reduced density matrix of a T = 0 pure quantum state and the thermal density matrix of an effective entanglement Hamiltonian. Using large scale DMRG and QMC simulations, we investigate the conformal structure of the spectra, the entanglement Hamiltonian, and temperature. We then introduce the notion of spin-resolved entanglement entropies, which display interesting scaling features. (paper)

Topology of charge density of flucytosine and related molecules and characteristics of their bond charge distributions.

Science.gov (United States)

Murgich, Juan; Franco, Héctor J; San-Blas, Gioconda

2006-08-24

The molecular charge distribution of flucytosine (4-amino-5-fluoro-2-pyrimidone), uracil, 5-fluorouracil, and thymine was studied by means of density functional theory calculations (DFT). The resulting distributions were analyzed by means of the atoms in molecules (AIM) theory. Bonds were characterized through vectors formed with the charge density value, its Laplacian, and the bond ellipticity calculated at the bond critical point (BCP). Within each set of C=O, C-H, and N-H bonds, these vectors showed little dispersion. C-C bonds formed three different subsets, one with a significant degree of double bonding, a second corresponding to single bonds with a finite ellipticity produced by hyperconjugation, and a third one formed by a pure single bond. In N-C bonds, a decrease in bond length (an increase in double bond character) was not reflected as an increase in their ellipticity, as in all C-C bonds studied. It was also found that substitution influenced the N-C, C-O, and C-C bond ellipticity much more than density and its Laplacian at the BCP. The Laplacian of charge density pointed to the existence of both bonding and nonbonding maxima in the valence shell charge concentration of N, O, and F, while only bonding ones were found for the C atoms. The nonbonding maxima related to the sites for electrophilic attack and H bonding in O and N, while sites of nucleophilic attack were suggested by the holes in the valence shell of the C atoms of the carbonyl groups.

Role of quantum fluctuations on spin liquids and ordered phases in the Heisenberg model on the honeycomb lattice

Science.gov (United States)

Merino, Jaime; Ralko, Arnaud

2018-05-01

Motivated by the rich physics of honeycomb magnetic materials, we obtain the phase diagram and analyze magnetic properties of the spin-1 /2 and spin-1 J1-J2-J3 Heisenberg model on the honeycomb lattice. Based on the SU(2) and SU(3) symmetry representations of the Schwinger boson approach, which treats disordered spin liquids and magnetically ordered phases on an equal footing, we obtain the complete phase diagrams in the (J2,J3) plane. This is achieved using a fully unrestricted approach which does not assume any pre-defined Ansätze. For S =1 /2 , we find a quantum spin liquid (QSL) stabilized between the Néel, spiral, and collinear antiferromagnetic phases in agreement with previous theoretical work. However, by increasing S from 1 /2 to 1, the QSL is quickly destroyed due to the weakening of quantum fluctuations indicating that the model already behaves as a quasiclassical system. The dynamical structure factors and temperature dependence of the magnetic susceptibility are obtained in order to characterize all phases in the phase diagrams. Moreover, motivated by the relevance of the single-ion anisotropy, D , to various S =1 honeycomb compounds, we have analyzed the destruction of magnetic order based on an SU(3) representation of the Schwinger bosons. Our analysis provides a unified understanding of the magnetic properties of honeycomb materials realizing the J1-J2-J3 Heisenberg model from the strong quantum spin regime at S =1 /2 to the S =1 case. Neutron scattering and magnetic susceptibility experiments can be used to test the destruction of the QSL phase when replacing S =1 /2 by S =1 localized moments in certain honeycomb compounds.

Intramolecular hydrogen bonding in malonaldehyde and its radical analogues.

Science.gov (United States)

Lin, Chen; Kumar, Manoj; Finney, Brian A; Francisco, Joseph S

2017-09-28

High level Brueckner doubles with triples correction method-based ab initio calculations have been used to investigate the nature of intramolecular hydrogen bonding and intramolecular hydrogen atom transfer in cis-malonaldehyde (MA) and its radical analogues. The radicals considered here are the ones that correspond to the homolytic cleavage of C-H bonds in cis-MA. The results suggest that cis-MA and its radical analogues, cis-MA RS , and cis-MA RA , both exist in planar geometry. The calculated intramolecular O-H⋯O=C bond in cis-MA is shorter than that in the radical analogues. The intramolecular hydrogen bond in cis-MA is stronger than in its radicals by at least 3.0 kcal/mol. The stability of a cis-malonaldehyde radical correlates with the extent of electron spin delocalization; cis-MA RA , in which the radical spin is more delocalized, is the most stable MA radical, whereas cis-MA RS , in which the radical spin is strongly localized, is the least stable radical. The natural bond orbital analysis indicates that the intramolecular hydrogen bonding (O⋯H⋯O) in cis-malonaldehyde radicals is stabilized by the interaction between the lone pair orbitals of donor oxygen and the σ * orbital of acceptor O-H bond (n → σ * OH ). The calculated barriers indicate that the intramolecular proton transfer in cis-MA involves 2.2 kcal/mol lower barrier than that in cis-MA RS .

Induced Smectic X Phase Through Intermolecular Hydrogen-Bonded Liquid Crystals Formed Between Citric Acid and p- n-(Octyloxy)Benzoic Acid

Science.gov (United States)

Sundaram, S.; Subhasri, P.; Rajasekaran, T. R.; Jayaprakasam, R.; Senthil, T. S.; Vijayakumar, V. N.

2017-08-01

Hydrogen-bonded liquid crystal (HBLC) is synthesized from citric acid (CA) and 4-(octyloxy)benzoic acid (8OBA) with different mole ratios. Fourier transform infrared spectroscopy (FT-IR) confirms the presence of hydrogen bond between CA and 8OBA. Nuclear magnetic resonance (NMR) spectroscopic studies validate the intermolecular complementary, cyclic type of hydrogen bond, and molecular environment in the designed HBLC complex. Powder X-ray diffraction analysis reveals the monoclinic nature of liquid crystal complex in solid phase. Liquid crystal parameters such as phase transition temperature and enthalpy values for the corresponding mesogenic phases are investigated using a polarizing optical microscope (POM) and differential scanning calorimetry (DSC). It is observed that the change in chain length and steric hindrance while increasing the mole ratio in HBLC complex induces a new smectic X (Sm X) along with higher-order smectic G (Sm G) phases by quenching of smectic C (Sm C). From the experimental observations, induced Sm X phase has been identified as a finger print texture. Also, Sm G is a multi-colored mosaic texture in 1:1, 1:2, and 1:3 mol ratios. The optical tilt angle, thermal stability factor, and enhanced thermal span width of CA + 8OBA complex are discussed.

Thermally controllable reflective characteristics from rupture and self-assembly of hydrogen bonds in cholesteric liquid crystals.

Science.gov (United States)

Hu, Wang; Cao, Hui; Song, Li; Zhao, Haiyan; Li, Sijin; Yang, Zhou; Yang, Huai

2009-10-22

A cholesteric liquid crystal (Ch-LC) composite, made of a series of cholesteryl esters, a nematic LC, and a hydrogen bond (H-bond) chiral dopant (HCD), was prepared and filled into a planar treated cell. When the cell was heated, the selective reflection of the cell exhibited an unusual blue shift. One of the reasonable mechanisms was that the helical twisting power (HTP) value of cholesteryl esters increased with an increasing temperature. The other one was that the H-bonds of HCD were ruptured when the temperature was above 60.0 degrees C and HCD was split into two kinds of new chiral dopants, which made the HTP value of the chiral dopants change a lot, thus changing the pitch length of the composite greatly. On the basis of this mechanism, a novel thermally controllable reflective color paper could be achieved.

Percolation and spin glass transition

International Nuclear Information System (INIS)

Sadiq, A.; Tahir-Kheli, R.A.; Wortis, M.; Bhatti, N.A.

1980-10-01

The behaviour of clusters of curved and normal plaquette particles in a bond random, +-J, Ising model is studied in finite square and triangular lattices. Computer results for the concentration of antiferromagnetic bonds when percolating clusters first appears are found to be close to those reported for the occurrence and disappearance of spin glass phases in these systems. (author)

Electronic parameters of Sr2Nb2O7 and chemical bonding

DEFF Research Database (Denmark)

Atuchin, V.V.; Grivel, Jean-Claude; Korotkov, A.S.

2008-01-01

/2)) and Delta(O-Sr) = BE(O 1s)-BE(Sr 3d(5/2)), were used to characterize the valence electron transfer on the formation of the Nb-O and Sr-O bonds. The chemical bonding effects were considered on the basis of our XPS results for Sr2Nb2O7 and earlier published structural and XPS data for other Sr- or Nb...

Microstructural Evolution of Ni-Sn Transient Liquid Phase Sintering Bond during High-Temperature Aging

Science.gov (United States)

Feng, Hongliang; Huang, Jihua; Peng, Xianwen; Lv, Zhiwei; Wang, Yue; Yang, Jian; Chen, Shuhai; Zhao, Xingke

2018-05-01

For high-temperature-resistant packaging of new generation power chip, a chip packaging simulation structure of Ni/Ni-Sn/Ni was bonded by a transient liquid-phase sintering process. High-temperature aging experiments were carried out to investigate joint heat stability. The microstructural evolution and mechanism during aging, and mechanical properties after aging were analyzed. The results show that the 30Ni-70Sn bonding layer as-bonded at 340°C for 240 min is mainly composed of Ni3Sn4 and residual Ni particles. When aged at 350°C, because of the difficulty of nucleation for Ni3Sn and quite slow growth of Ni3Sn2, the bonding layer is stable and the strength of that doesn't change obviously with aging time. When aging temperature increased to 500°C, however, the residual Ni particles were gradually dissolved and the bonding layer formed a stable structure with dominated Ni3Sn2 after 36 h. Meanwhile, due to the volume shrinkage (4.43%) from Ni3Sn2 formation, a number of voids were formed. The shear strength shows an increase, resulting from Ni3Sn2 formation, but then it decreases slightly caused by voids. After aging at 500°C for 100 h, shear strength is still maintained at 29.6 MPa. In addition, the mechanism of void formation was analyzed and microstructural evolution model was also established.

Chiral symmetry breaking and the spin content of hadrons

Science.gov (United States)

Glozman, L. Ya.; Lang, C. B.; Limmer, M.

2012-04-01

From the parton distributions in the infinite momentum frame, one finds that only about 30% of the nucleon spin is carried by spins of the valence quarks, which gave rise to the term “spin crisis”. Similar results hold for the lowest mesons, as it follows from the lattice simulations. We define the spin content of a meson in the rest frame and use a complete and orthogonal q¯q chiral basis and a unitary transformation from the chiral basis to the 2LJ basis. Then, given a mixture of different allowed chiral representations in the meson wave function at a given resolution scale, one can obtain its spin content at this scale. To obtain the mixture of the chiral representations in the meson, we measure in dynamical lattice simulations a ratio of couplings of interpolators with different chiral structure. For the ρ meson, we obtain practically the 3S1 state with no trace of the spin crisis. Then a natural question arises: which definition does reflect the spin content of a hadron?

Spectroscopy of high-spin states of 206Po

International Nuclear Information System (INIS)

Baxter, A.M.; Byrne, A.P.; Dracoulis, G.D.; Bark, R.A.; Riess, F.; Stuchbery, A.E.; Kruse, M.C.; Poletti, A.R.

1990-05-01

The yrast and near-yrast energy levels of 206 Po have been investigated to over 9 MeV excitation and up to spins with J=24. The measure-ments consisted of γ-γ coincidence data, internal-conversion-electron spectra, time spectra of γ-rays relative to a pulsed beam, excitation functions and γ-ray angular distributions. Two new isomers, with lifetime in the one-nonasecond range,were found. The observed structure is compared with the predictions of empirical shell-model calculations in which 206 Po is regarded as a 208 Pb core with two valence protons and four valence neutron holes. The agreement is generaly satisfactory for the observed odd-parity levels and for even parity levels with J > 12; those with J = 6 to 12 are better accounted for by weak coupling of two valence protons to a 204 Pb core in its 0 + 1, 2 + 1 and 4 + 1 states. 33 refs., 7 tabs., 12 figs

Diversity of Chemical Bonding and Oxidation States in MS4 Molecules of Group 8 Elements.

Science.gov (United States)

Huang, Wei; Jiang, Ning; Schwarz, W H Eugen; Yang, Ping; Li, Jun

2017-08-04

The geometric and electronic ground-state structures of 30 isomers of six MS 4 molecules (M=Group 8 metals Fe, Ru, Os, Hs, Sm, and Pu) have been studied by using quantum-chemical density functional theory and correlated wavefunction approaches. The MS 4 species were compared to analogous MO 4 species recently investigated (W. Huang, W.-H. Xu, W. H. E. Schwarz, J. Li, Inorg. Chem. 2016, 55, 4616). A metal oxidation state (MOS) with a high value of eight appeared in the low-spin singlet T d geometric species (Os,Hs)S 4 and (Ru,Os,Hs)O 4 , whereas a low MOS of two appeared in the high-spin septet D 2d species Fe(S 2 ) 2 and (slightly excited) metastable Fe(O 2 ) 2 . The ground states of all other molecules had intermediate MOS values, with S 2- , S 2 2- , S 2 1- (and O 2- , O 1- , O 2 2- , O 2 1- ) ligands bonded by ionic, covalent, and correlative contributions. The known tendencies toward lower MOS on going from oxides to sulfides, from Hs to Os to Ru, and from Pu to Sm, and the specific behavior of Fe, were found to arise from the different atomic orbital energies and radii of the (n-1)p core and (n-1)d and (n-2)f valence shells of the metal atoms in row n of the periodic table. The comparative results of the electronic and geometric structures of the MO 4 and MS 4 species provides insight into the periodicity of oxidation states and bonding. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Bonding two surfaces by exposing to actinic radiation an epoxide liquid composition

International Nuclear Information System (INIS)

Green, G.E.

1981-01-01

A method for preparing a film adhesive from an epoxide resin is described. A liquid containing an epoxide resin and a photopolymerizable compound is polymerized to form a solid continuous film by exposure to actinide radiation. A catalyst can be used but no thermal crosslinking should be allowed to occur. The film so obtained is used to bond surfaces together by the application of heat and pressure. The period of heating can be very short, as there need be no solvent to evaporate and the films need not be thick, typically 20 to 250 μm. (O.T.)

The Se–H bond of benzeneselenols (ArSe-H): Relationship between bond dissociation enthalpy and spin density of radicals

International Nuclear Information System (INIS)

Nam, Pham Cam; Nguyen, Minh Tho

2013-01-01

Highlights: ► BDE(Se–H)s of C 6 H 5 SeH and its para and meta-substituted derivatives are calculated. ► A relationship between the BDE(Se–H)s and Mulliken atomic spin densities of YC 6 H 4 Se radical is found. ► Good correlations are also observed between the BDE(Se–H)s and the Hammett’s parameters. ► The proton affinity of C 6 H 5 SeH is evaluated to be in the range of 814–818 kJ/mol. ► Ionization energies (IE) of the substituted benzeneselenols are also evaluated. - Abstract: Bond dissociation enthalpies (BDE) of benzeneselenol (ArSe-H) and its para and meta-substituted derivatives are calculated using the (RO)B3LYP/6-311++G(2df,2p)//(U)B3LYP/6-311G(d,p) procedure. The computed BDE(Se–H) = 308 ± 8 kJ/mol for the parent PhSe-H is significantly smaller than the experimental value of 326.4 ± 16.7 kJ/mol [Kenttamaa and coworkers, J. Phys. Chem. 100 (1996) 6608] but larger than a previous value of 280.3 kJ/mol [Newcomb et al., J. Am. Chem. Soc. 113 (1991) 949]. The substituent effects on BDE’s are analyzed in terms of a relationship between BDE(Se–H) and Mulliken atomic spin densities at the Se radical centers of ArSe (π radicals). Good correlations between Hammett’s substituent constants with BDE(Se–H) are established. Proton affinity and ionization energy amount to PA(C 6 H 5 SeH) = 814 ± 4 kJ/mol and IE(C 6 H 5 SeH) = 8.0 ± 0.1 eV. IEs of the substituted benzeneselenols are also determined. Calculated results thus suggest that 4-amino-benzeneselenol derivatives emerge as efficient antioxidants

A Shandon PapSpin liquid-based gynecological test: A split-sample and direct-to-vial test with histology follow-up study

Directory of Open Access Journals (Sweden)

Rimiene J

2010-01-01

Full Text Available Background: Studies for liquid-based Papanicolaou (Pap tests reveal that liquid-based cytology (LBC is a safe and effective alternative to the conventional Pap smear. Although there is research on ThinPrep and SurePath systems, information is lacking to evaluate the efficiency and effectiveness of systems based on cytocentrifugation. This study is designed to determine the sensitivity and specificity of the Shandon PapSpin (ThermoShandon, Pittsburgh, Pennsylvania, USA liquid-based gynecological system. We used split-sample and direct-to-vial study design. Materials and Methods: 2,945 women referred to prophylactic check-up were enrolled in this study. Split sample design was used in 1,500 women and residual cervical cytology specimen from all these cases was placed in fluid for PapSpin preparation after performing conventional smear. The direct-to-vial study was carried out in another cohort of 1,445 women in whom the entire cervical material was investigated using only the PapSpin technique. Follow up histological diagnoses for 141 women were obtained from both study arms following 189 abnormal cytology cases. 80 LBC cases from the split sample group and 61 LBC cases in the direct-to-vial group were correlated with the histology results. The sensitivity and secificity of the conventional smear and PapSpin tests in both study arms were compared. Results: In the split sample group, conventional smears showed a higher proportion of ASC-US (atypical cells undetermined significance: 31 (2.1% vs 10 (0.7% in PapSpin (P = 0.001. A higher proportion of unsatisfactory samples was found in the conventional smear group: 25 (1.7% vs 6 (0.4% cases (P = 0.001. In the split sample group, the sensitivity of the conventional and PapSpin tests was 68.7% vs 78.1%, and the specificity 93.8% vs 91.8%, respectively. In the direct to vial group PapSpin sensitivity was 75.9% and specificity 96.5%. The differences in sensitivity and specificity were not significant. The

Ionic bonding of lanthanides, as influenced by d- and f-atomic orbitals, by core-shells and by relativity.

Science.gov (United States)

Ji, Wen-Xin; Xu, Wei; Schwarz, W H Eugen; Wang, Shu-Guang

2015-03-15

Lanthanide trihalide molecules LnX3 (X = F, Cl, Br, I) were quantum chemically investigated, in particular detail for Ln = Lu (lutetium). We applied density functional theory (DFT) at the nonrelativistic and scalar and SO-coupled relativistic levels, and also the ab initio coupled cluster approach. The chemically active electron shells of the lanthanide atoms comprise the 5d and 6s (and 6p) valence atomic orbitals (AO) and also the filled inner 4f semivalence and outer 5p semicore shells. Four different frozen-core approximations for Lu were compared: the (1s(2) -4d(10) ) [Pd] medium core, the [Pd+5s(2) 5p(6) = Xe] and [Pd+4f(14) ] large cores, and the [Pd+4f(14) +5s(2) 5p(6) ] very large core. The errors of LuX bonding are more serious on freezing the 5p(6) shell than the 4f(14) shell, more serious upon core-freezing than on the effective-core-potential approximation. The LnX distances correlate linearly with the AO radii of the ionic outer shells, Ln(3+) -5p(6) and X(-) -np(6) , characteristic for dominantly ionic Ln(3+) -X(-) binding. The heavier halogen atoms also bind covalently with the Ln-5d shell. Scalar relativistic effects contract and destabilize the LuX bonds, spin orbit coupling hardly affects the geometries but the bond energies, owing to SO effects in the free atoms. The relativistic changes of bond energy BE, bond length Re , bond force k, and bond stretching frequency vs do not follow the simple rules of Badger and Gordy (Re ∼BE∼k∼vs ). The so-called degeneracy-driven covalence, meaning strong mixing of accidentally near-degenerate, nearly nonoverlapping AOs without BE contribution is critically discussed. © 2015 Wiley Periodicals, Inc.

Valence electron structure analysis of refining mecha-nism of Sc and Ti additions on aluminum

Institute of Scientific and Technical Information of China (English)

LI PieJie; YE YiCong; HE LiangJu

2009-01-01

The mechanism of the difference of refining effect between Sc and Ti adding to aluminum can not be explained substantially with traditional theory. Valence electron structures of AI-Ti and Al-Sc alloys have been studied by using the empirical electron theory of solids and molecules (EET). The covalent bond electron numbers and interfacial electron density differences are calculated. The conclusion is that, in the two alloys, different covalent bond electron numbers of nucleation particles, and different electron densities on the interface between the second phase particles and the matrix, fundamentally lead to the difference of refining effect between Sc and Ti adding to aluminum.

Electronic interaction in an outer-sphere mixed-valence double salt: a polarized neutron diffraction study of K(3)(MnO(4))(2).

Science.gov (United States)

Cannon, Roderick D; Jayasooriya, Upali A; Tilford, Claire; Anson, Christopher E; Sowrey, Frank E; Rosseinsky, David R; Stride, John A; Tasset, Francis; Ressouche, Eric; White, Ross P; Ballou, Rafik

2004-11-01

The mixed-valence double salt K(3)(MnO(4))(2) crystallizes in space group P2(1)/m with Z = 2. The manganese centers Mn1 and Mn2 constitute discrete "permanganate", [Mn(VII)O(4)](-), and "manganate", [Mn(VI)O(4)](2-), ions, respectively. There is a spin-ordering transition to an antiferromagnetic state at ca. T = 5 K. The spin-density distribution in the paramagnetic phase at T = 10 K has been determined by polarized neutron diffraction, confirming that unpaired spin is largely confined to the nominal manganate ion Mn2. Through use of both Fourier refinement and maximum entropy methods, the spin on Mn1 is estimated as 1.75 +/- 1% of one unpaired electron with an upper limit of 2.5%.

Simulations of ground state fluctuations in mean-field Ising spin glasses

International Nuclear Information System (INIS)

Boettcher, Stefan

2010-01-01

The scaling of fluctuations in the distribution of ground state energies or costs with the system size N for Ising spin glasses is considered using an extensive set of simulations with the extremal optimization heuristic across a range of different models on sparse and dense graphs. These models exhibit very diverse behaviors, and an asymptotic extrapolation is often complicated by higher-order corrections in size. The clearest picture, in fact, emerges from the study of graph bipartitioning, a combinatorial optimization problem closely related to spin glasses. Asides from two-spin interactions with discrete bonds, we also consider problems with Gaussian bonds and three-spin interactions, which behave quite differently

Spin structure of the proton

International Nuclear Information System (INIS)

Nathan Isgur

1995-01-01

In these lectures the author argues that their response to the spin crisis should not be to abandon the naive quark model baby, but rather to allow it to mature. He begin by recalling what a beautiful baby the quark model is via an overview of its successes in spectroscopy, dynamics, and valence spin structure. He also introduces the conservative hypothesis that dynamical qanti q pairs are its key missing ingredient. He then discusses dressing the baby. He first shows that it can be clothed in glue without changing its spectroscopic successes. In the process, several dynamical mysteries associated with quark model spectroscopy are potentially explained. Next, he dresses the baby in qanti q pairs, first showing that this can be done without compromising the naive quark model's success with either spectroscopy or the OZI rule. Finally, he shows that despite their near invisibility elsewhere, pairs do play an important role in the proton's spin structure by creating an antipolarized qanti q sea. In the context of an explicit calculation he demonstrate that it is plausible that the entire ''spin crisis'' arises from this effect

Spin relaxation and the Kondo effect in transition metal dichalcogenide monolayers

International Nuclear Information System (INIS)

Rostami, Habib; Moghaddam, Ali G; Asgari, Reza

2016-01-01

We investigate the spin relaxation and Kondo resistivity caused by magnetic impurities in doped transition metal dichalcogenide monolayers. We show that momentum and spin relaxation times, due to the exchange interaction by magnetic impurities, are much longer when the Fermi level is inside the spin-split region of the valence band. In contrast to the spin relaxation, we find that the dependence of Kondo temperature T K on the doping is not strongly affected by the spin–orbit induced splitting, although only one of the spin species are present at each valley. This result, which is obtained using both perturbation theory and the poor man’s scaling methods, originates from the intervalley spin-flip scattering in the spin-split region. We further demonstrate the decline in the conductivity with temperatures close to T K , which can vary with the doping. Our findings reveal the qualitative difference with the Kondo physics in conventional metallic systems and other Dirac materials. (paper)

Graphene nanoFlakes with large spin.

Science.gov (United States)

Wang, Wei L; Meng, Sheng; Kaxiras, Efthimios

2008-01-01

We investigate, using benzenoid graph theory and first-principles calculations, the magnetic properties of arbitrarily shaped finite graphene fragments to which we refer as graphene nanoflakes (GNFs). We demonstrate that the spin of a GNF depends on its shape due to topological frustration of the pi-bonds. For example, a zigzag-edged triangular GNF has a nonzero net spin, resembling an artificial ferrimagnetic atom, with the spin value scaling with its linear size. In general, the principle of topological frustration can be used to introduce large net spin and interesting spin distributions in graphene. These results suggest an avenue to nanoscale spintronics through the sculpting of graphene fragments.

Tribological properties of self-assembled monolayers of catecholic imidazolium and the spin-coated films of ionic liquids.

Science.gov (United States)

Liu, Jianxi; Li, Jinlong; Yu, Bo; Ma, Baodong; Zhu, Yangwen; Song, Xinwang; Cao, Xulong; Yang, Wu; Zhou, Feng

2011-09-20

A novel compound of an imidazolium type of ionic liquid (IL) containing a biomimetic catecholic functional group normally seen in mussel adhesive proteins was synthesized. The IL can be immobilized on a silicon surface and a variety of other engineering material surfaces via the catecholic anchor, allowing the tribological protection of these substrates for engineering applications. The surface wetting and adhesive properties and the tribological property of the synthesized self-assembled monolayers (SAMs) are successfully modulated by altering the counteranions. The chemical composition and wettability of the IL SAMs were characterized by means of X-ray photoelectron spectroscopy (XPS) and contact angle (CA) measurements. The adhesive and friction forces were measured with an atomic force microscope (AFM) on the nanometer scale. IL composite films were prepared by spin coating thin IL films on top of the SAMs. The macrotribological properties of these IL composite films were investigated with a pin-on-disk tribometer. The results indicate that the presence of IL SAMs on a surface can improve the wettability of spin-coated ionic liquids and thus the film quality and the tribological properties. These films registered a reduced friction coefficient and a significantly enhanced durability and load-carrying capacity. The tribological properties of the composite films are better than those of pure IL films because the presence of the monolayers improves the adhesion and compatibility of spin-coated IL films with substrates. © 2011 American Chemical Society

Concerning moderate seniority mixing and the high spin states of some N=50 isotones

International Nuclear Information System (INIS)

Amusa, A.

1987-11-01

The high spin states of some N=50 isotones are studied in a shell model scheme involving the restriction of the valence nucleons to 2p 1/2 and 1g 9/2 orbits as well as the use of an interaction that has slight seniority non-conservation. Our results indicate that the high spin states of these nuclei, in direct contrast to their low spin states, have extra-(2p 1/2 ,1g 9/2 ) n space contributions that support violation of seniority conservation. (author). 17 refs, 2 figs, 1 tab

Structure of high-spin isomers in trans-lead nuclei

International Nuclear Information System (INIS)

Dracoulis, G.D.

1990-01-01

The structure of core-excited high-spin isomers in the N ≤ 126 isotopes of At, Rn and Fr is reviewed. New results for high-spin states in 211 Rn and 212 Rn, approaching the limit of the available angular momentum from the valence particles, are presented. The recurring experimental feature is decay by very enhanced E3 transitions. These, and other properties are explained in a natural way by inclusion of particle-octupole vibration coupling, in a semi-empirical shell model. The deformed independent particle model is not successful in explaining these features. 40 refs., 4 tabs., 11 figs

An investigation on microstructure evolution and mechanical properties during transient liquid phase bonding of stainless steel 316L to Ti–6Al–4V

Energy Technology Data Exchange (ETDEWEB)

Zakipour, Shahrokh [Department of Materials Engineering, Tehran Science and Research Branch, Islamic Azad University, Tehran (Iran, Islamic Republic of); Halvaee, Ayoub; Amadeh, Ahmad Ali [School of Metallurgy and Materials Engineering, College of Engineering, University of Tehran, Tehran (Iran, Islamic Republic of); Samavatian, Majid, E-mail: m.samavatian@srbiau.ac.ir [Department of Materials Engineering, Tehran Science and Research Branch, Islamic Azad University, Tehran (Iran, Islamic Republic of); Khodabandeh, Alireza [Department of Materials Engineering, Tehran Science and Research Branch, Islamic Azad University, Tehran (Iran, Islamic Republic of)

2015-03-25

Highlights: • Transient liquid phase bonding of SS316L to Ti–6Al–4V was studied. • A vacuum furnace was used to prevent oxidation during the bonding process. • Diffusion of Fe, Cu and Ti at the interface led to formation of eutectic phases. • The maximum shear strength reached to 220 MPa for the bond with 50 μm thick interlayer at 900 °C. - Abstract: Transient liquid phase bonding mechanism of two dissimilar alloys stainless steel 316L and Ti–6Al–4V using pure Cu interlayer with different thicknesses was studied. In order to characterize the microstructure and compositional changes in the joint zone, scanning electron microscopy equipped with energy dispersive spectroscopy and X-ray diffraction have been applied. Microhardness and shear strength tests have been performed to investigate mechanical properties of the joints. The results showed that there are various intermetallic compounds at the interface caused by interdiffusion of Ti, Fe and Cu across the joint zone. Furthermore, increasing the interlayer thickness led to incompletion of bonding process in 60 min. The maximum shear strength of 220 MPa has been attained for the bond made at 900 °C. With the rise in bonding temperature to 960 °C, a reduction in bond strength occurs attributed to increase in width of joint zone and formation of more brittle intermetallic compounds at the interface.

An investigation on microstructure evolution and mechanical properties during transient liquid phase bonding of stainless steel 316L to Ti–6Al–4V

International Nuclear Information System (INIS)

Zakipour, Shahrokh; Halvaee, Ayoub; Amadeh, Ahmad Ali; Samavatian, Majid; Khodabandeh, Alireza

2015-01-01

Highlights: • Transient liquid phase bonding of SS316L to Ti–6Al–4V was studied. • A vacuum furnace was used to prevent oxidation during the bonding process. • Diffusion of Fe, Cu and Ti at the interface led to formation of eutectic phases. • The maximum shear strength reached to 220 MPa for the bond with 50 μm thick interlayer at 900 °C. - Abstract: Transient liquid phase bonding mechanism of two dissimilar alloys stainless steel 316L and Ti–6Al–4V using pure Cu interlayer with different thicknesses was studied. In order to characterize the microstructure and compositional changes in the joint zone, scanning electron microscopy equipped with energy dispersive spectroscopy and X-ray diffraction have been applied. Microhardness and shear strength tests have been performed to investigate mechanical properties of the joints. The results showed that there are various intermetallic compounds at the interface caused by interdiffusion of Ti, Fe and Cu across the joint zone. Furthermore, increasing the interlayer thickness led to incompletion of bonding process in 60 min. The maximum shear strength of 220 MPa has been attained for the bond made at 900 °C. With the rise in bonding temperature to 960 °C, a reduction in bond strength occurs attributed to increase in width of joint zone and formation of more brittle intermetallic compounds at the interface

Thermodynamic and kinetic simulation of transient liquid-phase bonding

Science.gov (United States)

Lindner, Brad

The use of numeric computational methods for the simulation of materials systems is becoming more prevalent and an understanding of these tools may soon be a necessity for Materials Engineers and Scientists. The applicability of numerical simulation methods to transient liquid-phase (TLP) bonding is evaluated using a type 316L/MBF-51 material system. The comparisons involve the calculation of bulk diffusivities, tracking of interface positions during dissolution, widening, and isothermal solidification stages, as well as comparison of elemental composition profiles. The simulations were performed with Thermo-Calc and DICTRA software packages and the experiments with differential scanning calorimetry (DSC), scanning electron microscopy (SEM), energy dispersive spectroscopy (EDS), and optical microscopic methods. Analytical methods are also discussed to enhance understanding. The results of the investigation show that while general agreement between simulations and experiments can be obtained, assumptions made with the simulation programs may cause difficulty in interpretation of the results unless the user has sufficient, mathematical, thermodynamic, kinetic, and simulation background.

The Nature of the Hydrogen Bond Outline of a Comprehensive Hydrogen Bond Theory

CERN Document Server

Gilli, Gastone

2009-01-01

Hydrogen bond (H-bond) effects are known: it makes sea water liquid, joins cellulose microfibrils in trees, shapes DNA into genes and polypeptide chains into wool, hair, muscles or enzymes. Its true nature is less known and we may still wonder why O-H...O bond energies range from less than 1 to more than 30 kcal/mol without apparent reason. This H-bond puzzle is re-examined here from its very beginning and presented as an inclusive compilation of experimental H-bond energies andgeometries.New concepts emerge from this analysis: new classes of systematically strong H-bonds (CAHBs and RAHBs: cha

Mixed-valent and heavy fermions and related systems: Technical progress report, October 1, 1987-September 14, 1988

International Nuclear Information System (INIS)

Schlottmann, P.

1988-01-01

This paper discusses Ce-impurities in LaB 6 and LaAL 2 , critical behavior of ferromagnetic Heisenberg chains; integrable SU(2)---invariant model; soluble narrow-band model with possible relevance to heavy-fermions and resonating valence bonds, soluble variant of the two-impurity Anderson model; De Haas-van Alphen effect in the Anderson lattice for large orbital degeneracy; interactions mediated by spin-fluctuations in He 3 ; mixed-valence and heavy-fermion systems and high-temperature superconductivity

Internal Spin Structure of the Nucleon in Polarized Deep Inelastic Muon-Nucleon Scattering

International Nuclear Information System (INIS)

Wislicki, W.

1998-01-01

We present the study of the internal spin structure of the nucleon in spin-dependent deep inelastic scattering of muons on nucleons. The data were taken by the NA47 experiment of the Spin Muon Collaboration (SMC) on the high energy muon beam at CERN. The experiment used the polarized proton and deuteron targets. The structure function g 1 p (x) and g 1 d (x) were determined from the asymmetries of the spin-dependent event rates in the range of 0.003 2 >=10 GeV 2 . Using the first moments of these structure functions an agreement with the Bjorken sum rule prediction was found within one standard deviation. The first moments of g 1 (x), for both proton and deuteron, are smaller than the Ellis-Jaffe sum rule prediction. This disagreement can be interpreted in terms of negative polarization of the strange sea in the nucleon. The singlet part of the axial current matrix element can be interpreted as an overall spin carried by quarks in the nucleon. Its value is significantly smaller than nucleon spin. Semi-inclusive asymmetries of yields of positive and negative hadrons produced on both targets were also measured and analysed in term of quark-parton model, together with inclusive asymmetries. From this analysis the quark spin distributions were determined, separately for valence u and d quarks and for non-strange sea quarks. Valence u quarks are positively polarized and their polarization increases with x. Valence d quarks are negatively polarized and their polarization does not exhibit any x-dependence. The non-strange sea is unpolarized in the whole measured range of x. The first moments of the valance quark spin distributions were found consistent with the values obtained from weak decay constants F and D and their second moments are consistent with lattice QCD calculations. In the QCD analysis of the world data the first moment of the gluon spin distribution was found with a large error. Also, a search for a non-perturbative anomaly at high x was done on the world

Interfacial chemical bonding state and band alignment of CaF2/hydrogen-terminated diamond heterojunction

International Nuclear Information System (INIS)

Liu, J. W.; Liao, M. Y.; Cheng, S. H.; Imura, M.; Koide, Y.

2013-01-01

CaF 2 films are deposited on hydrogen-terminated diamond (H-diamond) by a radio-frequency sputter-deposition technique at room temperature. Interfacial chemical bonding state and band alignment of CaF 2 /H-diamond heterojunction are investigated by X-ray photoelectron spectroscopy. It is confirmed that there are only C-Ca bonds at the CaF 2 /H-diamond heterointerface. Valence and conductance band offsets of the CaF 2 /H-diamond heterojunciton are determined to be 3.7 ± 0.2 and 0.3 ± 0.2 eV, respectively. It shows a type I straddling band configuration. The large valence band offset suggests advantage of the CaF 2 /H-diamond heterojunciton for the development of high power and high frequency field effect transistors.

Chemical bond properties and Mossbauer spectroscopy in (La1-xMx)2CuO4 (M=Ba, Sr)

Institute of Scientific and Technical Information of China (English)

无

2002-01-01

By using the average band-gap model, the chemical bond properties of (La1-x Mx)2CuO4(M=Ba, Sr) were calculated . The calculated covalencies for Cu(O and La(O bond in the compounds are 0.3 and 0.03 respectively. M?ssbauer isomer shifts of 57Fe doped in La2CuO4 and 119Sn doped in La2CuO4 were calculated by using the chemical surrounding factor defined by covalency and electronic polarizability. Four valence state tin and three valence iron sites were identified in 57Fe and 119Sn doped La2CuO4.

Observation of Spin-Polarons in a strongly interacting Fermi liquid

Science.gov (United States)

Zwierlein, Martin

2009-03-01

We have observed spin-polarons in a highly imbalanced mixture of fermionic atoms using tomographic RF spectroscopy. Feshbach resonances allow to freely tune the interactions between the two spin states involved. A single spin down atom immersed in a Fermi sea of spin up atoms can do one of two things: For strong attraction, it can form a molecule with exactly one spin up partner, but for weaker interaction it will spread its attraction and surround itself with a collection of majority atoms. This spin down atom ``dressed'' with a spin up cloud constitutes the spin-polaron. We have observed a striking spectroscopic signature of this quasi-particle for various interaction strengths, a narrow peak in the spin down spectrum that emerges above a broad background. The narrow width signals a long lifetime of the spin-polaron, much longer than the collision rate with spin up atoms, as it must be for a proper quasi-particle. The peak position allows to directly measure the polaron energy. The broad pedestal at high energies reveals physics at short distances and is thus ``molecule-like'': It is exactly matched by the spin up spectra. The comparison with the area under the polaron peak allows to directly obtain the quasi-particle weight Z. We observe a smooth transition from polarons to molecules. At a critical interaction strength of 1/kFa = 0.7, the polaron peak vanishes and spin up and spin down spectra exactly match, signalling the formation of molecules. This is the same critical interaction strength found earlier to separate a normal Fermi mixture from a superfluid molecular Bose-Einstein condensate. The spin-polarons determine the low-temperature phase diagram of imbalanced Fermi mixtures. In principle, polarons can interact with each other and should, at low enough temperatures, form a superfluid of p-wave pairs. We will present a first indication for interactions between polarons.

How fast monoamine oxidases decompose adrenaline? Kinetics of isoenzymes A and B evaluated by empirical valence bond simulation.

Science.gov (United States)

Oanca, Gabriel; Stare, Jernej; Mavri, Janez

2017-12-01

This work scrutinizes kinetics of decomposition of adrenaline catalyzed by monoamine oxidase (MAO) A and B enzymes, a process controlling the levels of adrenaline in the central nervous system and other tissues. Experimental kinetic data for MAO A and B catalyzed decomposition of adrenaline are reported only in the form of the maximum reaction rate. Therefore, we estimated the experimental free energy barriers form the kinetic data of closely related systems using regression method, as was done in our previous study. By using multiscale simulation on the Empirical Valence Bond (EVB) level, we studied the chemical reactivity of the MAO A catalyzed decomposition of adrenaline and we obtained a value of activation free energy of 17.3 ± 0.4 kcal/mol. The corresponding value for MAO B is 15.7 ± 0.7 kcal/mol. Both values are in good agreement with the estimated experimental barriers of 16.6 and 16.0 kcal/mol for MAO A and MAO B, respectively. The fact that we reproduced the kinetic data and preferential catalytic effect of MAO B over MAO A gives additional support to the validity of the proposed hydride transfer mechanism. Furthermore, we demonstrate that adrenaline is preferably involved in the reaction in a neutral rather than in a protonated form due to considerably higher barriers computed for the protonated adrenaline substrate. The results are discussed in the context of chemical mechanism of MAO enzymes and possible applications of multiscale simulation to rationalize the effects of MAO activity on adrenaline level. © 2017 Wiley Periodicals, Inc.

Structure, magnetism, and theoretical study of a mixed-valence Co(II)3Co(III)4 heptanuclear wheel: lack of SMM behavior despite negative magnetic anisotropy.

Science.gov (United States)

Chibotaru, Liviu F; Ungur, Liviu; Aronica, Christophe; Elmoll, Hani; Pilet, Guillaume; Luneau, Dominique

2008-09-17

A mixed-valence Co(II)/Co(III) heptanuclear wheel [Co(II)3Co(III)4(L)6(MeO)6] (LH2 = 1,1,1-trifluoro-7-hydroxy-4-methyl-5-aza-hept-3-en-2-one) has been synthesized and its crystal structure determined using single-crystal X-ray diffraction. The valence state of each cobalt ion was established by bond valence sum calculations. Studies of the temperature dependence of the magnetic susceptibility and the field dependence of the magnetization evidence ferromagnetic interactions within the compound. In order to understand the magnetic properties of this Co7 wheel, we performed ab initio calculations for each cobalt fragment at the CASSCF/CASPT2 level, including spin-orbit coupling effects within the SO-RASSI approach. The four Co(III) ions were found to be diamagnetic and to give a significant temperature-independent paramagnetic contribution to the susceptibility. The spin-orbit coupling on the three Co(II) sites leads to separations of approximately 200 cm(-1) between the ground and excited Kramers doublets, placing the Co7 wheel into a weak-exchange limit in which the lowest electronic states are adequately described by the anisotropic exchange interaction between the lowest Kramers doublets on Co(II) sites. Simulation of the exchange interaction was done within the Lines model, keeping the fully ab initio treatment of magnetic anisotropy effects on individual cobalt fragments using a recently developed methodology. A good description of the susceptibility and magnetization was obtained for nearest-neighbor (J1) and next-nearest-neighbor (J2) exchange parameters (1.5 and 5.5 cm(-1), respectively). The strong ferromagnetic interaction between distant cobalt ions arises as a result of low electron-promotion energies in the exchange bridges containing Co(III) ions. The calculations showed a large value of the magnetization along the main magnetic axis (10.1 mu(B)), which is a combined effect of the ferromagnetic exchange interaction and negative magnetic anisotropy on

Spin-splitting in p-type Ge devices

Energy Technology Data Exchange (ETDEWEB)

Holmes, S. N., E-mail: s.holmes@crl.toshiba.co.uk; Newton, P. J.; Llandro, J.; Mansell, R.; Barnes, C. H. W. [Cavendish Laboratory, Department of Physics, University of Cambridge, J. J. Thomson Avenue, Cambridge CB3 0HE (United Kingdom); Morrison, C.; Myronov, M. [Department of Physics, University of Warwick, Coventry CV4 7AL (United Kingdom)

2016-08-28

Compressively strained Ge quantum well devices have a spin-splitting in applied magnetic field that is entirely consistent with a Zeeman effect in the heavy hole valence band. The spin orientation is determined by the biaxial strain in the quantum well with the relaxed SiGe buffer layers and is quantized in the growth direction perpendicular to the conducting channel. The measured spin-splitting in the resistivity ρ{sub xx} agrees with the predictions of the Zeeman Hamiltonian where the Shubnikov-deHaas effect exhibits a loss of even filling factor minima in the resistivity ρ{sub xx} with hole depletion from a gate field, increasing disorder or increasing temperature. There is no measurable Rashba spin-orbit coupling irrespective of the structural inversion asymmetry of the confining potential in low p-doped or undoped Ge quantum wells from a density of 6 × 10{sup 10} cm{sup −2} in depletion mode to 1.7 × 10{sup 11} cm{sup −2} in enhancement.

Density matrix-based time-dependent configuration interaction approach to ultrafast spin-flip dynamics

Science.gov (United States)

Wang, Huihui; Bokarev, Sergey I.; Aziz, Saadullah G.; Kühn, Oliver

2017-08-01

Recent developments in attosecond spectroscopy yield access to the correlated motion of electrons on their intrinsic timescales. Spin-flip dynamics is usually considered in the context of valence electronic states, where spin-orbit coupling is weak and processes related to the electron spin are usually driven by nuclear motion. However, for core-excited states, where the core-hole has a nonzero angular momentum, spin-orbit coupling is strong enough to drive spin-flips on a much shorter timescale. Using density matrix-based time-dependent restricted active space configuration interaction including spin-orbit coupling, we address an unprecedentedly short spin-crossover for the example of L-edge (2p→3d) excited states of a prototypical Fe(II) complex. This process occurs on a timescale, which is faster than that of Auger decay (∼4 fs) treated here explicitly. Modest variations of carrier frequency and pulse duration can lead to substantial changes in the spin-state yield, suggesting its control by soft X-ray light.

The valence electron structure and property analysis of TiC

Institute of Scientific and Technical Information of China (English)

无

2001-01-01

The valence electron structure of TiC was calculated by using the empirical electron theory of solids and molecules. The calculated results show that with the increase of temperature the number of common electrons of TiC increases, which indicates that TiC has a good thermal sta-bility; and there exists a close relationship between hardness and brittleness of TiC. According to the number of lattice electrons, the differences among the crystals with different structures can be explained qualitatively. Using the "bond- strengthening factor", the differences of hardness among the crystals with different structures can also be qualitatively explained to some extent.

Transient liquid phase bonding of titanium-, iron- and nickel-based alloys

Science.gov (United States)

Rahman, A. H. M. Esfakur

The operating temperature of land-based gas turbines and jet engines are ever-increasing to increase the efficiency, decrease the emissions and minimize the cost. Within the engines, complex-shaped parts experience extreme temperature, fatigue and corrosion conditions. Ti-based, Ni-based and Fe-based alloys are commonly used in gas turbines and jet engines depending on the temperatures of different sections. Although those alloys have superior mechanical, high temperature and corrosion properties, severe operating conditions cause fast degradation and failure of the components. Repair of these components could reduce lifecycle costs. Unfortunately, conventional fusion welding is not very attractive, because Ti reacts very easily with oxygen and nitrogen at high temperatures, Ni-based superalloys show heat affected zone (HAZ) cracking, and stainless steels show intergranular corrosion and knife-line attack. On the other hand, transient liquid phase (TLP) bonding method has been considered as preferred joining method for those types of alloys. During the initial phase of the current work commercially pure Ti, Fe and Ni were diffusion bonded using commercially available interlayer materials. Commercially pure Ti (Ti-grade 2) has been diffusion bonded using silver and copper interlayers and without any interlayer. With a silver (Ag) interlayer, different intermetallics (AgTi, AgTi2) appeared in the joint centerline microstructure. While with a Cu interlayer eutectic mixtures and Ti-Cu solid solutions appeared in the joint centerline. The maximum tensile strengths achieved were 160 MPa, 502 MPa, and 382 MPa when Ag, Cu and no interlayers were used, respectively. Commercially pure Fe (cp-Fe) was diffusion bonded using Cu (25 m) and Au-12Ge eutectic interlayer (100 microm). Cu diffused predominantly along austenite grain boundaries in all bonding conditions. Residual interlayers appeared at lower bonding temperature and time, however, voids were observed in the joint

Spin-orbit interaction effects in zincblende semiconductors: Ab initio pseudopotential calculations

International Nuclear Information System (INIS)

Li, Ming-Fu; Surh, M.P.; Louie, S.G.

1988-06-01

Ab initio band structure calculations have been performed for the spin-orbit interaction effects at the top of the valence bands for GaAs and InSb. Relativistic, norm-conserving pseudopotentials are used with no correction made for the gaps from the local density approximation. The spin-orbit splitting at Γ and linear terms in the /rvec char/k dependence of the splitting are found to be in excellent agreement with existing experiments and previous theoretical results. The effective mass and the cubic splitting terms are also examined. 6 refs., 1 fig., 2 tabs

Charge transfer and bond lengths in YBa2Cu3-xMxO6+y

International Nuclear Information System (INIS)

Jorgensen, J.D.; Rhyne, J.J.; Neumann, D.A.; Miceli, P.F.; Tarascon, J.M.; Greene, L.H.; Barboux, P.

1989-01-01

We discuss the effects of doping on the Cu chain sites in YBa 2 Cu 3-x M x O 6+y . The relationship between bond lengths obtained from neutron scattering and charge transfer is evaluated in terms of bond valence. In particular, it is concluded that removing an oxygen from the chains transfers one electron to the planes. 24 refs., 3 figs

Valence force fields and the lattice dynamics of beryllium oxide

International Nuclear Information System (INIS)

Ramani, R.; Mani, K.K.; Singh, R.P.

1976-01-01

The lattice dynamics of beryllium oxide have been studied using a rigid-ion model, with short-range forces represented by a valence force field. Various existing calculations on group-IV elements using such a field have been examined as a prelude to transference of force constants from diamond to beryllium oxide. The effects of ionicity on the force constants have been included in the form of scale factors. It is shown that no satisfactory fit to the long-wavelength data on BeO can be found with transferred force constants. However, adequate least-squares fits can be found both with four- and six-parameter valence force fields, the discrepancy with experiment being large only for one optical mode at the Brillouin-zone center. Dispersion curves along Δ and Σ are presented and are in fair agreement with experiment, deviations arising essentially from the quality of the fit to the long-wavelength data. The bond-bending interactions are found to play a significant role and arguments have been presented to show that the inclusion of further angle-angle interactions would yield a very satisfactory picture of the dynamics

Connection between fragility, mean-squared displacement and shear modulus in two van der Waals bonded glass-forming liquids

DEFF Research Database (Denmark)

Hansen, Henriette Wase; Frick, Bernhard; Hecksher, Tina

2017-01-01

The temperature dependence of the high-frequency shear modulus measured in the kHz range is compared with the mean-squared displacement measured in the nanosecond range for the two van der Waals bonded glass-forming liquids cumene and 5-polyphenyl ether. This provides an experimental test for the...... for the assumption connecting two versions of the shoving model for the non-Arrhenius temperature dependence of the relaxation time in glass formers. The two versions of the model are also tested directly and both are shown to work well for these liquids....

Calculation of near-edge x-ray-absorption fine structure at finite temperatures: Spectral signatures of hydrogen bond breaking in liquid water

International Nuclear Information System (INIS)

Hetenyi, Balazs; De Angelis, Filippo; Giannozzi, Paolo; Car, Roberto

2004-01-01

We calculate the near-edge x-ray-absorption fine structure of H 2 O in the gas, hexagonal ice, and liquid phases using heuristic density-functional based methods. We present a detailed comparison of our results with experiment. The differences between the ice and water spectra can be rationalized in terms of the breaking of hydrogen bonds around the absorbing molecule. In particular the increase in the pre-edge absorption feature from ice to water is shown to be due to the breaking of a donor hydrogen bond. We also find that in water approximately 19% of hydrogen bonds are broken

A Direct Proof of the Resonance-Impaired Hydrogen Bond (RIHB) Concept.

Science.gov (United States)

Lin, Xuhui; Wu, Wei; Mo, Yirong

2018-01-24

The concept of resonance-enhanced hydrogen bond (RAHB) has been widely accepted and applied as it highlights the positive impact of π-conjugation on intramolecular H-bonds. However, electron delocalization is directional and there is a possibility that π-resonance goes from the H-bond acceptor to the H-bond donor, leading to a negative impact on H-bonds. Here we used the block-localized wavefunction (BLW) method which is a variant of ab initio valence bond (VB) theory and able to derive strictly electron-localized structures self-consistently, to quantify the interplay between H-bond and π-resonance in the terms of geometry, energetics and spectral properties. The comparison of geometrical optimizations with and without π-resonance shows that conjugation can indeed either enhance or weaken intramolecular H-bonds. We further experimented with various substituents attached to either the H-bond acceptor and/or H-bond donor side(s) to tune the H-bonding strength in both directions. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

A Combined Theoretical and Experimental View on Valence and Conduction Band Densities of States of Lead Halide Perovskites

Science.gov (United States)

Kronik, Leeor; Endres, James; Egger, David A.; Kulbak, Michael; Kerner, Ross A.; Zhao, Lianfeng; Silver, Scott H.; Hodes, Gary; Rand, Barry P.; Cahen, David; Kahn, Antoine

We present results for the valence and conduction band density of states (DOS), measured via ultraviolet and inverse photoemission spectroscopies for three lead halide perovskites. Specifically, the DOS of MAPbI3, MAPbBr3, and CsPbBr3, grown on different substrates, are compared. Theoretical DOS, calculated via hybrid density functional theory and including spin-orbit coupling, are compared to experimental data. The agreement between experiment and theory, obtained after correcting the latter for quantitative discrepancies, leads to the identification of valence and conduction band spectral features. In particular, this comparison allows for precise determination of the energy position of the band edges, namely ionization energies and electron affinities of these materials. We find an unusually low DOS at the valence band maximum (VBM) of these systems, which confirms and generalizes previous findings of strong band dispersion and low DOS at the VBM of MAPbI3. This calls for special attention when using electron spectroscopy to determine the frontier electronic states of lead halide perovskites.

Why is the Bond Multiplicity in C2 so Elusive?

Czech Academy of Sciences Publication Activity Database

Cooper, D.L.; Penotti, F.E.; Ponec, Robert

2015-01-01

Roč. 1053, SI (2015), s. 189-194 ISSN 2210-271X Institutional support: RVO:67985858 Keywords : bond multiplicity in C2 * spin correlation matrices * full GVB and spin-coupled Subject RIV: CC - Organic Chemistry Impact factor: 1.403, year: 2015

Relaxation and cross section effects in valence band photoemission spectroscopy

International Nuclear Information System (INIS)

McFeely, F.R.

1976-09-01

Various problems relating to the interpretation of valence band x-ray photoemission (XPS) spectra of solids are discussed. The experiments and calculations reported herein deal with the following questions: (1) To what extent do many-body effects manifest themselves in an XPS valence band spectrum, and thus invalidate a direct comparison between the photoemission energy distribution, I(E), and the density of states, N(E), calculated on the basis of ground-state one-electron theory. (2) The effect of the binding-energy-dependent photoemission cross section on I(E) at XPS energies. (3) In favorable cases indicated by (1) and (2) we examine the effect of the interaction of the crystal field with the apparent spin-orbit splittings of core levels observed in XPS spectra. (4) The use of tight binding band structure calculations to parameterize the electronic band structure from XPS and other data is described. (5) The use of high energy angle-resolved photoemission on oriented single crystals to gain orbital symmetry information is discussed. (6) The evolution of the shape of the photoemission energy distribution (of polycrystalline Cu) as a function of photon energy from 50 less than or equal h ω less than or equal 175 is discussed

X-ray photoelectron spectra structure and chemical bonding in AmO2

Directory of Open Access Journals (Sweden)

Teterin Yury A.

2015-01-01

Full Text Available Quantitative analysis was done of the X-ray photoelectron spectra structure in the binding energy range of 0 eV to ~35 eV for americium dioxide (AmO2 valence electrons. The binding energies and structure of the core electronic shells (~35 eV-1250 eV, as well as the relativistic discrete variation calculation results for the Am63O216 and AmO8 (D4h cluster reflecting Am close environment in AmO2 were taken into account. The experimental data show that the many-body effects and the multiplet splitting contribute to the spectral structure much less than the effects of formation of the outer (0-~15 eV binding energy and the inner (~15 eV-~35 eV binding energy valence molecular orbitals. The filled Am 5f electronic states were shown to form in the AmO2 valence band. The Am 6p electrons participate in formation of both the inner and the outer valence molecular orbitals (bands. The filled Am 6p3/2 and the O 2s electronic shells were found to make the largest contributions to the formation of the inner valence molecular orbitals. Contributions of electrons from different molecular orbitals to the chemical bond in the AmO8 cluster were evaluated. Composition and sequence order of molecular orbitals in the binding energy range 0-~35 eV in AmO2 were established. The experimental and theoretical data allowed a quantitative scheme of molecular orbitals for AmO2, which is fundamental for both understanding the chemical bond nature in americium dioxide and the interpretation of other X-ray spectra of AmO2.

Strength of Al and Al-Mg/alumina bonds prepared using ultrahigh vacuum diffusion bonding

International Nuclear Information System (INIS)

King, W.E.; Campbell, G.H.; Wien, W.L.; Stoner, S.L.

1994-01-01

The authors have measured the cross-breaking strength of Al and Al-Mg alloys bonded with alumina. Diffusion bonding of Al and Al-Mg alloys requires significantly more bonding time than previously thought to obtain complete bonding. In contrast to previous diffusion bonding studies, fracture morphologies are similar to those obtained in bonds formed by liquid phase reaction; i.e., bonds are as strong or stronger than the ceramic; and fracture tends to propagate in the metal for pure Al and near the interface in the ceramic for the alloys. There are indications that the fracture morphology depends on Mg content and therefore on plasticity in the metal

First-principle study on bonding mechanism of ZnO by LDA+U method

International Nuclear Information System (INIS)

Zhou, G.C.; Sun, L.Z.; Zhong, X.L.; Chen Xiaoshuang; Wei Lu; Wang, J.B.

2007-01-01

The electronic structure and the bonding mechanism of ZnO have been studied by using the Full-Potential Linear Augmented Plane Wave (FP-LAPW) method within the density-functional theory (DFT) based on LDA+U exchange correlation potential. The valence and the bonding charge density are calculated and compared with those derived from LDA and GGA to describe the bonding mechanism. The charge transfer along with the bonding process is analyzed by using the theory of Atoms in Molecules (AIM). The bonding, the topological characteristics and the p-d coupling effects on the bonding mechanism of ZnO are shown quantitatively with the critical points (CPs) along the bonding trajectory and the charge in the atomic basins. Meanwhile, the bonding characteristics for wurtzite, zinc blende and rocksalt phase of ZnO are discussed systematically in the present paper