WorldWideScience

Sample records for valence band dispersion

  1. Valence-band dispersion in angle-resolved resonant photoemission from LaSb

    Angle-resolved photoemission spectra taken on single crystals of LaSb at the La 4d→4f resonance show dispersion of resonantly emitted valence-band electrons. This is the first direct demonstration that the Bloch component of valence states participates in resonant photoemission. copyright 1996 The American Physical Society

  2. Chalcogen doping at anionic site: A scheme towards more dispersive valence band in CuAlO2

    Mazumder, Nilesh; Sen, Dipayan; Chattopadhyay, Kalyan Kumar

    2013-02-01

    Using first-principles calculations, we propose to enhance the dispersion of the top of valence band at high-symmetry points by selective introduction of chalcogen (Ch) impurities at oxygen site. As ab-plane hole mobility of CuAlO2 is large enough to support a band-conduction model over a polaronic one at room temperature [M. S. Lee et al. Appl. Phys. Lett. 79, 2029, (2001); J. Tate et al. Phys. Rev. B 80, 165206, (2009)], we examine its electronic and optical properties normal to c-axis. Intrinsic indirectness of energy-gap at Γ-point can be effectively removed along with substantial increase in density of states near Fermi level (EF) upon Ch addition. This can be attributed to S 2p-Cu 3d interaction just at or below EF, which should result in significantly improved carrier mobility and conductivity profile for this important p-type TCO.

  3. Accurate valence band width of diamond

    An accurate width is determined for the valence band of diamond by imaging photoelectron momentum distributions for a variety of initial- and final-state energies. The experimental result of 23.0±0.2 eV2 agrees well with first-principles quasiparticle calculations (23.0 and 22.88 eV) and significantly exceeds the local-density-functional width, 21.5±0.2 eV2. This difference quantifies effects of creating an excited hole state (with associated many-body effects) in a band measurement vs studying ground-state properties treated by local-density-functional calculations. copyright 1997 The American Physical Society

  4. Photon energy dependence of graphite valence band photoelectron intensity

    Takizawa, Masaru, E-mail: m-tkzw@fc.ritsumei.ac.j [Research Organization of Science and Engineering, Ritsumeikan University, 1-1-1 Noji-Higashi, Kusatsu, Shiga 525-8577 (Japan); Namba, Hidetoshi [Department of Physical Sciences, Faculty of Science and Engineering, Ritsumeikan University, 1-1-1 Noji-Higashi, Kusatsu, Shiga 525-8577 (Japan); Matsui, Fumihiko [Graduate School of Materials Science, Nara Institute of Science and Technology (NAIST), Ikoma, Nara 630-0192 (Japan); Daimon, Hiroshi [Department of Physical Sciences, Faculty of Science and Engineering, Ritsumeikan University, 1-1-1 Noji-Higashi, Kusatsu, Shiga 525-8577 (Japan); Graduate School of Materials Science, Nara Institute of Science and Technology (NAIST), Ikoma, Nara 630-0192 (Japan)

    2010-08-15

    We have measured two-dimensional photoelectron spectra of graphite with various photon energies. We investigated the photon energy dependence of the valence band dispersions of graphite at vicinity of Fermi level which appear at Brillouin zone (BZ) corners. We found that the photoelectron intensities of the Fermi surfaces were, however, very different even when the photon energies are selected to see the same symmetry planes of BZ. This intensity difference of the Fermi surfaces is well reproduced by considering the 'photoemission structure factor' for three-dimensional nature of graphite.

  5. Valence bands offset between depleted semiconductors measured by photoelectron spectroscopy

    A modified method to measure the valence bands offset by photoelectron spectroscopy (PES) between low doped and depleted semiconductors have been used. The surface photovoltage (SPV) and the charging effects modify the PES spectra of depleted semiconductors. The valence bands offset at the heterojunction of depleted ZnSe film and doped GaAs substrate have been measured. These samples were prepared by the laser ablation technique. The shift of PES spectra of ZnSe by about 6 eV has been observed due to the charging and SPV effects. The charging and SPV effects on PES spectra, have been reduced to negligible values in the presence of excess plasma (due to absorption from a secondary white light source) density of the order of 1018 cm-3. The effect of the charging and SPV is very small on the value of the valence bands offset measured in the presence of the excess plasma. This method to measure the valence bands offset is useful for samples prepared in ex situ conditions and with film thickness of the order of 100 nm

  6. Valence-band of cubic semiconductors: Clifford algebra approach II

    Dargys, A, E-mail: dargys@pfi.l [Semiconductor Physics Institute, A. Gostauto 11, LT-01108 Vilnius (Lithuania)

    2010-07-15

    Application of Clifford algebra in the analysis of valence-band spin properties in semiconductors is considered. In the first part (Dargys A 2009 Phys. Scr. 80 065701), for this purpose the isomorphism between multivectors and their matrix representations was used to transform the problem to Clifford algebra. Here equivalence rules are established between the spinors of Hilbert space and basis elements of the five-dimensional Clifford algebra Cl{sub 4,1}. Then, the rules are applied to the total angular momentum components and the two-band hole Hamiltonian. The resulting biquaternionic Schroedinger equation for hole spin is solved as an example.

  7. Valence-band of cubic semiconductors: Clifford algebra approach II

    Application of Clifford algebra in the analysis of valence-band spin properties in semiconductors is considered. In the first part (Dargys A 2009 Phys. Scr. 80 065701), for this purpose the isomorphism between multivectors and their matrix representations was used to transform the problem to Clifford algebra. Here equivalence rules are established between the spinors of Hilbert space and basis elements of the five-dimensional Clifford algebra Cl4,1. Then, the rules are applied to the total angular momentum components and the two-band hole Hamiltonian. The resulting biquaternionic Schroedinger equation for hole spin is solved as an example.

  8. Valence band structure of the Si(331)-(12 x 1) surface reconstruction

    Battaglia, Corsin [Ecole Polytechnique Federale de Lausanne (EPFL), Institute of Microengineering (IMT), Photovoltaics and Thin Film Electronics Laboratory, Rue A-L Breguet 2, 2000 Neuchatel (Switzerland); Fabian Schwier, Eike; Monney, Claude; Didiot, Clement; Mariotti, Nicolas; Gunnar Garnier, Michael; Aebi, Philipp [Department of Physics and Fribourg Center for Nanomaterials, Universite de Fribourg, Chemin du Musee 3, 1700 Fribourg (Switzerland); Gaal-Nagy, Katalin; Onida, Giovanni, E-mail: corsin.battaglia@epfl.ch [Dipartimento di Fisica and European Theoretical Spectroscopy Facility (ETSF), Universita degli Studi di Milano, Via Celoria 16, 20133 Milano (Italy)

    2011-04-06

    Using angle-resolved photoelectron spectroscopy we investigate the electronic valence band structure of the Si(331)-(12 x 1) surface reconstruction for which we recently proposed a structural model containing silicon pentamers as elementary structural building blocks. We find that this surface, reported to be metallic in a previous study, shows a clear band gap at the Fermi energy, indicating semiconducting behavior. An occupied surface state, presumably containing several spectral components, is found centered at - 0.6 eV exhibiting a flat energy dispersion. These results are confirmed by scanning tunneling spectroscopy and are consistent with recent first-principles calculations for our structural model.

  9. Valence band structure of the Si(331)-(12 x 1) surface reconstruction

    Using angle-resolved photoelectron spectroscopy we investigate the electronic valence band structure of the Si(331)-(12 x 1) surface reconstruction for which we recently proposed a structural model containing silicon pentamers as elementary structural building blocks. We find that this surface, reported to be metallic in a previous study, shows a clear band gap at the Fermi energy, indicating semiconducting behavior. An occupied surface state, presumably containing several spectral components, is found centered at - 0.6 eV exhibiting a flat energy dispersion. These results are confirmed by scanning tunneling spectroscopy and are consistent with recent first-principles calculations for our structural model.

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

    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.

  11. Electronic and thermoelectric properties of van der Waals materials with ring-shaped valence bands

    The valence band of a variety of few-layer, two-dimensional materials consist of a ring of states in the Brillouin zone. The energy-momentum relation has the form of a “Mexican hat” or a Rashba dispersion. The two-dimensional density of states is singular at or near the band edge, and the band-edge density of modes turns on nearly abruptly as a step function. The large band-edge density of modes enhances the Seebeck coefficient, the power factor, and the thermoelectric figure of merit ZT. Electronic and thermoelectric properties are determined from ab initio calculations for few-layer III–VI materials GaS, GaSe, InS, InSe, for Bi2Se3, for monolayer Bi, and for bilayer graphene as a function of vertical field. The effect of interlayer coupling on these properties in few-layer III–VI materials and Bi2Se3 is described. Analytical models provide insight into the layer dependent trends that are relatively consistent for all of these few-layer materials. Vertically biased bilayer graphene could serve as an experimental test-bed for measuring these effects

  12. Rare earth 4f hybridization with the GaN valence band

    The placement of the Gd, Er and Yb 4f states within the GaN valence band has been explored by both experiment and theory. The 4d–4f photoemission resonances for various rare-earth(RE)-doped GaN thin films (RE = Gd, Er, Yb) provide an accurate depiction of the occupied 4f state placement within the GaN. The resonant photoemission show that the major Er and Gd RE 4f weight is at about 5–6 eV below the valence band maximum, similar to the 4f weights in the valence band of many other RE-doped semiconductors. For Yb, there is a very little resonant enhancement of the valence band of Yb-doped GaN, consistent with a large 4f14-δ occupancy. The placement of the RE 4f levels is in qualitative agreement with theoretical expectations. (paper)

  13. Valence and Conduction Band Densities of States of Metal Halide Perovskites: A Combined Experimental–Theoretical Study

    2016-01-01

    We report valence and conduction band densities of states measured via ultraviolet and inverse photoemission spectroscopies on three metal halide perovskites, specifically methylammonium lead iodide and bromide and cesium lead bromide (MAPbI3, MAPbBr3, CsPbBr3), grown at two different institutions on different substrates. These are compared with theoretical densities of states (DOS) calculated via density functional theory. The qualitative agreement achieved between experiment and theory leads to the identification of valence and conduction band spectral features, and allows a precise determination of the position of the band edges, ionization energy and electron affinity of the materials. The comparison reveals an unusually low DOS at the valence band maximum (VBM) of these compounds, which confirms and generalizes previous predictions of strong band dispersion and low DOS at the MAPbI3 VBM. This low DOS calls for special attention when using electron spectroscopy to determine the frontier electronic states of lead halide perovskites. PMID:27364125

  14. Valence and Conduction Band Densities of States of Metal Halide Perovskites: A Combined Experimental-Theoretical Study.

    Endres, James; Egger, David A; Kulbak, Michael; Kerner, Ross A; Zhao, Lianfeng; Silver, Scott H; Hodes, Gary; Rand, Barry P; Cahen, David; Kronik, Leeor; Kahn, Antoine

    2016-07-21

    We report valence and conduction band densities of states measured via ultraviolet and inverse photoemission spectroscopies on three metal halide perovskites, specifically methylammonium lead iodide and bromide and cesium lead bromide (MAPbI3, MAPbBr3, CsPbBr3), grown at two different institutions on different substrates. These are compared with theoretical densities of states (DOS) calculated via density functional theory. The qualitative agreement achieved between experiment and theory leads to the identification of valence and conduction band spectral features, and allows a precise determination of the position of the band edges, ionization energy and electron affinity of the materials. The comparison reveals an unusually low DOS at the valence band maximum (VBM) of these compounds, which confirms and generalizes previous predictions of strong band dispersion and low DOS at the MAPbI3 VBM. This low DOS calls for special attention when using electron spectroscopy to determine the frontier electronic states of lead halide perovskites. PMID:27364125

  15. Highly dispersive photonic band-gap prism

    We propose the concept of a photonic band-gap (PBG) prism based on two-dimensional PBG structures and realize it in the millimeter-wave spectral regime. We recognize the highly nonlinear dispersion of PBG materials near Brillouin zone edges and utilize the dispersion to achieve strong prism action. Such a PBG prism is very compact if operated in the optical regime, ∼20μm in size for λ∼700nm, and can serve as a dispersive element for building ultracompact miniature spectrometers. copyright 1996 Optical Society of America

  16. Highly dispersive photonic band-gap prism.

    Lin, S Y; Hietala, V M; Wang, L; Jones, E D

    1996-11-01

    We propose the concept of a photonic band-gap (PBG) prism based on two-dimensional PBG structures and realize it in the millimeter-wave spectral regime. We recognize the highly nonlinear dispersion of PBG materials near Brillouin zone edges and utilize the dispersion to achieve strong prism action. Such a PBG prism is very compact if operated in the optical regime, ~20 mm in size for lambda ~ 700 nm, and can serve as a dispersive element for building ultracompact miniature spectrometers. PMID:19881796

  17. Determination of the valence band structure of an alkali phosphorus oxynitride glass: A synchrotron XPS study on LiPON

    Schwöbel, André; Precht, Ruben; Motzko, Markus; Carrillo Solano, Mercedes A.; Calvet, Wolfram; Hausbrand, René; Jaegermann, Wolfram

    2014-12-01

    Lithium phosphorus oxynitride (LiPON) is a solid state electrolyte commonly used in thin film batteries (TFBs). Advanced TFBs face the issue of detrimental electrode-electrolyte interlayer formation, related to the electronic structure of the interface. In this contribution, we study the valence band structure of LiPON using resonant photoemission and synchrotron photoemission with variable excitation energies. The identification of different valence band features is done according to the known valence band features of meta- and orthophosphates. Additionally we compare our results with partial density of states simulations from literature. We find that the valence band structure is similar to the known metaphosphates with an additional contribution of nitrogen states at the top of the valence band. From the results we conclude that synchrotron X-ray photoemission (XPS) is a useful tool to study the valence band structure of nitridated alkali phosphate glasses.

  18. Rotational bands terminating at maximal spin in the valence space

    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.

  19. Valence-band photoemission in La and Pr: Connections with the Ce problem

    Energy distribution curves from La and Pr were taken from 32 to 80 eV photon energies. Above 50 eV the valence-band photoemission in La is very weak, implying that previous studies of Ce have underemphasized the 4f contributions. Pr exhibits two peaks attributable to 4f electrons, similar to the structures in Ce

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

    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.

  1. Determination of the valence band structure of an alkali phosphorus oxynitride glass: A synchrotron XPS study on LiPON

    Schwöbel, André, E-mail: aschwoebel@surface.tu-darmstadt.de [Technische Universität Darmstadt, Materials Science Department, Surface Science Division, Jovanka-Bontschits-Str. 2, 64287 Darmstadt (Germany); Precht, Ruben; Motzko, Markus; Carrillo Solano, Mercedes A. [Technische Universität Darmstadt, Materials Science Department, Surface Science Division, Jovanka-Bontschits-Str. 2, 64287 Darmstadt (Germany); Calvet, Wolfram [Helmholzzentrum Berlin GmbH, Solar Energy Research, Heterogeneous Materials Systems, Albert Einstein Straße 15, 12489 Berlin (Germany); Hausbrand, René; Jaegermann, Wolfram [Technische Universität Darmstadt, Materials Science Department, Surface Science Division, Jovanka-Bontschits-Str. 2, 64287 Darmstadt (Germany)

    2014-12-01

    Highlights: • In situ photoemission of LiPON solid Li-ion electrolyte. • We find that the valence band is similar to the known phosphates. • We find evidence for a resonance at the O1s edge shown by a Fano profile. • We find that the top of the valence band is due to N2p states. - Abstract: Lithium phosphorus oxynitride (LiPON) is a solid state electrolyte commonly used in thin film batteries (TFBs). Advanced TFBs face the issue of detrimental electrode–electrolyte interlayer formation, related to the electronic structure of the interface. In this contribution, we study the valence band structure of LiPON using resonant photoemission and synchrotron photoemission with variable excitation energies. The identification of different valence band features is done according to the known valence band features of meta- and orthophosphates. Additionally we compare our results with partial density of states simulations from literature. We find that the valence band structure is similar to the known metaphosphates with an additional contribution of nitrogen states at the top of the valence band. From the results we conclude that synchrotron X-ray photoemission (XPS) is a useful tool to study the valence band structure of nitridated alkali phosphate glasses.

  2. Determination of the valence band structure of an alkali phosphorus oxynitride glass: A synchrotron XPS study on LiPON

    Highlights: • In situ photoemission of LiPON solid Li-ion electrolyte. • We find that the valence band is similar to the known phosphates. • We find evidence for a resonance at the O1s edge shown by a Fano profile. • We find that the top of the valence band is due to N2p states. - Abstract: Lithium phosphorus oxynitride (LiPON) is a solid state electrolyte commonly used in thin film batteries (TFBs). Advanced TFBs face the issue of detrimental electrode–electrolyte interlayer formation, related to the electronic structure of the interface. In this contribution, we study the valence band structure of LiPON using resonant photoemission and synchrotron photoemission with variable excitation energies. The identification of different valence band features is done according to the known valence band features of meta- and orthophosphates. Additionally we compare our results with partial density of states simulations from literature. We find that the valence band structure is similar to the known metaphosphates with an additional contribution of nitrogen states at the top of the valence band. From the results we conclude that synchrotron X-ray photoemission (XPS) is a useful tool to study the valence band structure of nitridated alkali phosphate glasses

  3. Revisiting the Valence and Conduction Band Size Dependence of PbS Quantum Dot Thin Films

    Miller, Elisa M.; Kroupa, Daniel M.; Zhang, Jianbing; Schulz, Philip; Marshall, Ashley R.; Kahn, Antoine; Lany, Stephan; Luther, Joseph M.; Beard, Matthew C.; Perkins, Craig L.; van de Lagemaat, Jao

    2016-03-22

    We use a high signal-to-noise X-ray photoelectron spectrum of bulk PbS, GW calculations, and a model assuming parabolic bands to unravel the various X-ray and ultraviolet photoelectron spectral features of bulk PbS as well as determine how to best analyze the valence band region of PbS quantum dot (QD) films. X-ray and ultraviolet photoelectron spectroscopy (XPS and UPS) are commonly used to probe the difference between the Fermi level and valence band maximum (VBM) for crystalline and thin-film semiconductors. However, we find that when the standard XPS/UPS analysis is used for PbS, the results are often unrealistic due to the low density of states at the VBM. Instead, a parabolic band model is used to determine the VBM for the PbS QD films, which is based on the bulk PbS experimental spectrum and bulk GW calculations. Our analysis highlights the breakdown of the Brillioun zone representation of the band diagram for large band gap, highly quantum confined PbS QDs. We have also determined that in 1,2-ethanedithiol-treated PbS QD films the Fermi level position is dependent on the QD size; specifically, the smallest band gap QD films have the Fermi level near the conduction band minimum and the Fermi level moves away from the conduction band for larger band gap PbS QD films. This change in the Fermi level within the QD band gap could be due to changes in the Pb:S ratio. In addition, we use inverse photoelectron spectroscopy to measure the conduction band region, which has similar challenges in the analysis of PbS QD films due to a low density of states near the conduction band minimum.

  4. Pressure variation of the valence band width in Ge: A self-consistent GW study

    Modak, Paritosh; Svane, Axel; Christensen, Niels Egede; Kotani, T.; van Schilfgaarde, M.

    2009-01-01

    Analyzing x-ray emission spectra XES of germanium under pressure Struzhkin et al. [Phys. Rev. Lett. 96, 137402 (2006)] found that the valence band width of diamond Ge does not vary with pressure. This contradicts the usual experience and also what is predicted by density-functional calculations. In...... the present work we report results of quasiparticle self-consistent GW  (QSGW) band calculations for diamond- as well as β-tin-type Ge under pressure. For both phases we find that the band width increases with pressure. For β-tin Ge this agrees with experiment and density-functional theory, but for...

  5. Modified Valence Force Field Approach for Phonon Dispersion: from Zinc-Blende Bulk to Nanowires

    Paul, Abhijeet; Luisier, Mathieu; Klimeck, Gerhard

    2010-01-01

    The correct estimation of the thermal properties of ultra-scaled CMOS and thermoelectric semiconductor devices demands for accurate phonon modeling in such structures. This work provides a detailed description of the modified valence force field (MVFF) method to obtain the phonon dispersion in zinc-blende semiconductors. The model is extended from bulk to nanowires after incorpo- rating proper boundary conditions. The computational de- mands by the phonon calculation increase rapidly as the w...

  6. Application of factor analysis to XPS valence band of superparamagnetic iron oxide nanoparticles

    X-Ray photoelectron spectra of nano-sized superparamagnetic iron oxide nanoparticles were examined with the aim to discriminate the different degree of iron oxidation. Careful analysis of the valence band regions reveals the presence of both Fe3O4 and Fe2O3. The application of factor analysis enabled us to extract the relative molar concentrations of these oxides in the nanoparticles. This is of particular interest in improving the magnetic properties of iron oxide nanoparticles whose superparamagnetic character can be optimized to obtain better contrast in images from nuclear magnetic resonance. As a result, the factor analysis allows tuning the nanoparticle synthesis conditions in order to obtain the optimal magnetic properties for imaging. Results obtained by the XPS valence band analysis were compared to the transmission electron microscopy, X-ray diffraction and Raman measurements.

  7. Final-state interference effects in valence band photoemission of (C59N)2

    Hunt, Michael R.C.; Pichler, Thomas; Šiller, Lidija; Brühwiler, Paul A.; Golden, Mark S.; Tagmatarchis, Nikos; Prassides, Kosmas; Rudolf, Petra

    2002-01-01

    Oscillatory behavior of photoemission intensity with incident photon energy has been observed for several fullerenes and fullerene derivatives. However, until now it has been unclear if these effects arise from interference associated with the spatial distribution of the initial state within the molecule or are due to scattering of the outgoing photoelectron. In order to resolve this issue we performed synchrotron radiation excited valence band photoemission measurements on multilayer (C59N)2...

  8. On the theory of phonoriton in cubic semiconductors with a degenerate valence band

    The ''phonoriton'' is an elementary excitation constructed from an exciton polariton and phonon in semiconductors under intense excitation by an electromagnetic wave near the exciton resonance (L.V. Keldysh and A.L. Ivanov, 1982). In this paper we develop a theory of phonoriton in direct band gap cubic semiconductor with a degenerate valence band using the simple model of J.L. Birman and B.S. Wang (1990). In addition to experimental proofs of the existence of phonoriton we propose an experiment to measure its flight time. (author). 33 refs

  9. Valence band offsets at Cu(In,Ga)Se{sub 2}/Zn(O,S) interfaces

    Adler, Tobias; Klein, Andreas [Surface Science Division, Institute of Materials Science, Technische Universitaet Darmstadt, Petersenstrasse 32, 64287, Darmstadt (Germany); Botros, Miriam [Surface Science Division, Institute of Materials Science, Technische Universitaet Darmstadt, Petersenstrasse 32, 64287, Darmstadt (Germany); Zentrum fuer Sonnenenergie- und Wasserstoff-Forschung Baden-Wuerttemberg (ZSW), Industriestrasse 6, 70565, Stuttgart (Germany); Witte, Wolfram; Hariskos, Dimitrios; Menner, Richard; Powalla, Michael [Zentrum fuer Sonnenenergie- und Wasserstoff-Forschung Baden-Wuerttemberg (ZSW), Industriestrasse 6, 70565, Stuttgart (Germany)

    2014-09-15

    The energy band alignment at interfaces between Cu-chalcopyrites and Zn(O,S) buffer layers, which are important for thin-film solar cells, are considered. Valence band offsets derived from X-ray photoelectron spectroscopy for Cu(In,Ga)Se{sub 2} absorber layers with CdS and Zn(O,S) compounds are compared to theoretical predictions. It is shown that the valence band offsets at Cu(In,Ga)Se{sub 2}/Zn(O,S) interfaces approximately follow the theoretical prediction and vary significantly from sample to sample. The integral sulfide content of chemical bath deposited Zn(O,S) is reproducibly found to be 50-70%, fortuitously resulting in a conduction band offset suitable for solar cell applications with Cu(In,Ga)Se{sub 2} absorber materials. The observed variation in offset can neither be explained by variation of the Cu content in the Cu(In,Ga)Se{sub 2} near the interface nor by local variation of the chemical composition. Fermi level pinning induced by high defect concentrations is a possible origin of the variation of band offset. (copyright 2014 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  10. Band width and multiple-angle valence-state mapping of diamond

    Jimenez, I.; Terminello, L.J.; Sutherland, D.G.J. [Lawrence Berkeley National Lab., CA (United States)] [and others

    1997-04-01

    The band width may be considered the single most important parameter characterizing the electronic structure of a solid. The ratio of band width and Coulomb repulsion determines how correlated or delocalized an electron system is. Some of the most interesting solids straddle the boundary between localized and delocalized, e.g. the high-temperature superconductors. The bulk of the band calculations available today is based on local density functional (DF) theory. Even though the Kohn-Sham eigenvalues from that theory do not represent the outcome of a band-mapping experiment, they are remarkably similar to the bands mapped via photoemission. Strictly speaking, one should use an excited state calculation that takes the solid`s many-body screening response to the hole created in photoemission into account. Diamond is a useful prototype semiconductor because of its low atomic number and large band width, which has made it a long-time favorite for testing band theory. Yet, the two experimental values of the band width of diamond have error bars of {+-}1 eV and differ by 3.2 eV. To obtain an accurate valence band width for diamond, the authors use a band-mapping method that collects momentum distributions instead of the usual energy distributions. This method has undergone extensive experimental and theoretical tests in determining the band width of lithium fluoride. An efficient, imaging photoelectron spectrometer is coupled with a state-of-the-art undulator beam line at the Advanced Light Source to allow collection of a large number of data sets. Since it takes only a few seconds to take a picture of the photoelectrons emitted into a 84{degrees} cone, the authors can use photon energies as high as 350 eV where the cross section for photoemission from the valence band is already quite low, but the emitted photoelectrons behave free-electron-like. This make its much easier to locate the origin of the inter-band transitions in momentum space.

  11. Valence band mixing versus higher harmonic generation in electric–dipole spin resonance

    We study resonant transitions between hole states in a cylindrical quantum dot driven by an electric field. We find that the transitions obey selection rules for parities of the components of the Luttinger spinors of the initial and final states involved in the resonant transitions. We show, however, that additional resonances may appear in the spectrum as a result of breaking the transition rules when the initial or final states are close in energy to an another state. We study dots of varied radius-to-length ratios. For the quantum dots of disk-like geometry, the confinement leads to separation of the valence bands, and by proper tuning of the external magnetic field, the transitions between heavy- and light-hole bands can be observed. The increased length of the dot leads to mixing of the valence bands and at the same time results in an appearance of fractional resonances due to strong perturbation of the hole wavefunction by the oscillating field. (paper)

  12. Additional evidence concerning the valence-band offset in HgTe/CdTe

    Young, P. M.; Ehrenreich, H.

    1991-05-01

    The consistency of large values of the valence-band offset, Λ, in HgTe/CdTe superlattices with magneto-optical experiments is examined in light of data on a 90-Å HgTe/40-Å CdTe superlattice. The data are shown to be consistent with values Λ=400+/-40 meV rather than the much smaller cited values. This analysis, when considered with photoemission experiments, leaves intact the conclusion that HgTe/CdTe superlattices are best explained by a large offset.

  13. Determination of a natural valence-band offset - The case of HgTe and CdTe

    Shih, C. K.; Spicer, W. E.

    1987-01-01

    A method to determine a natural valence-band offset (NVBO), i.e., the change in the valence-band maximum energy which is intrinsic to the bulk band structures of semiconductors is proposed. The HgTe-CdTe system is used as an example in which it is found that the valence-band maximum of HgTe lies 0.35 + or - 0.06 eV above that of CdTe. The NVBO of 0.35 eV is in good agreement with the X-ray photoemission spectroscopy measurement of the heterojunction offset. The procedure to determine the NVBO between semiconductors, and its implication on the heterojunction band lineup and the electronic structures of semiconductor alloys, are discussed.

  14. Partial cross sections and density of states effects in the valence band photoemission from solid nitrogen

    Photoelectron energy distribution curves from solid nitrogen have been measured for excitation energies ranging from threshold (14.2 eV) to 40 eV using Synchrotron Radiation. The partial cross sections for the emission from the 3sigmasub(g), 1πsub(u) and 2sigmasub(u) derived valence bands show pronounced maxima 3.4 eV, 2.9 eV and 3.0 eV above the vacuum level respectively which we interpret as being due to a high density of conduction band final states. These states are closely related to the πsub(g)* negative-ion shape resonance for molecular nitrogen. (orig.)

  15. Valence band localized states in double quantum wells from first principles

    Medina, Arcesio Castaneda; Gutierrez, Rafael M. [Universidad Antonio Narino, Bogota (Colombia)

    2011-12-15

    The electrostatic potentials and electronic structure of an AlAs/GaAs double quantum well (DQW) heterostructure are determined through ab initio computations. The study of the potentials along the growth direction establishes a clear relation between the microscopic structure and the relevant macroscopic properties of the heterostructure, namely, the DQW dimensions and the band offsets. At nanometric scale, the one electron effective potential energy is a DQW and the valence band edge electronic states are confined along the growth direction. Such states coincide qualitatively with those analytically obtained through the so-called envelope function/effective mass approximation. (Copyright copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  16. Experimental determination of conduction and valence bands of semiconductor nanoparticles using Kelvin probe force microscopy

    The ability to determine a semiconductor’s band edge positions is important for the design of new photocatalyst materials. In this paper, we introduced an experimental method based on Kelvin probe force microscopy to determine the conduction and valence band edge energies of semiconductor nanomaterials, which has rarely been demonstrated. We tested the method on six semiconductor nanoparticles (α-Fe2O3, CeO2, Al2O3, CuO, TiO2, and ZnO) with known electronic structures. The experimentally determined band edge positions for α-Fe2O3, Al2O3, and CuO well matched the literature values with no statistical difference. Except CeO2, all other metal oxides had a consistent upward bias in the experimental measurements of band edge positions because of the shielding effect of the adsorbed surface water layer. This experimental approach may outstand as a unique alternative way of probing the band edge energy positions of semiconductor materials to complement the current computational methods, which often find limitations in new synthetic or complex materials. Ultimately, this work provides scientific foundation for developing experimental tools to probe nanoscale electronic properties of photocatalytic materials, which will drive breakthroughs in the design of novel photocatalytic systems and advance the fundamental understanding of material properties.

  17. Characterization of MBE-grown InAlN/GaN heterostructure valence band offsets with varying In composition

    Jiao, Wenyuan; Kong, Wei; Li, Jincheng; Collar, Kristen; Kim, Tong-Ho; Losurdo, Maria; Brown, April S.

    2016-03-01

    Angle-resolved X-ray photoelectron spectroscopy (XPS) is used in this work to experimentally determine the valence band offsets of molecular beam epitaxy (MBE)-grown InAlN/GaN heterostructures with varying indium composition. We find that the internal electric field resulting from polarization must be taken into account when analyzing the XPS data. Valence band offsets of 0.12 eV for In0.18Al0.82N, 0.15 eV for In0.17Al0.83N, and 0.23 eV for In0.098Al0.902N with GaN are obtained. The results show that a compositional-depended bowing parameter is needed in order to estimate the valence band energies of InAlN as a function of composition in relation to those of the binary endpoints, AlN and InN.

  18. Valence Band Splitting on Multilayer MoS2: Mixing of Spin-Orbit Coupling and Interlayer Coupling.

    Fan, Xiaofeng; Singh, David J; Zheng, Weitao

    2016-06-16

    Understanding the origin of valence band splitting is important because it governs the unique spin and valley physics in few-layer MoS2. We explore the effects of spin-orbit coupling and interlayer coupling on few-layer MoS2 using first-principles methods. We find spin-orbit coupling has a major contribution to the valence band splitting at K in multilayer MoS2. In double-layer MoS2, the interlayer coupling leads to the widening of the gap between the already spin-orbit split states. This is also the case for the bands of the K-point in bulk MoS2. In triple-layer MoS2, the strength of interlayer coupling of the spin-up channel becomes different from that of spin-down at K. This combined with spin-orbit coupling results in the band splitting in two main valence bands at K. With the increase of pressure, this phenomenon becomes more obvious with a decrease of main energy gap in the splitting valence bands at the K valley. PMID:27225320

  19. The valence band structure of AgxRh1–x alloy nanoparticles

    The valence band (VB) structures of face-centered-cubic Ag-Rh alloy nanoparticles (NPs), which are known to have excellent hydrogen-storage properties, were investigated using bulk-sensitive hard x-ray photoelectron spectroscopy. The observed VB spectra profiles of the Ag-Rh alloy NPs do not resemble simple linear combinations of the VB spectra of Ag and Rh NPs. The observed VB hybridization was qualitatively reproduced via a first-principles calculation. The electronic structure of the Ag0.5Rh0.5 alloy NPs near the Fermi edge was strikingly similar to that of Pd NPs, whose superior hydrogen-storage properties are well known.

  20. A Comparison of the Valence Band Structure of Bulk and Epitaxial GeTe-based Diluted Magnetic Semiconductors

    In this work we present a comparison of the experimental results, which have been obtained by the resonant photoelectron spectroscopy for a set of selected diluted magnetic semiconductors based on GeTe, doped with manganese. The photoemission spectra are acquired for the photon energy range of 40-60 eV, corresponding to the Mn 3p → 3d resonances. The spectral features related to Mn 3d states are revealed in the emission from the valence band. The Mn 3d states contribution manifests itself in the whole valence band with a maximum at the binding energy of 3.8 eV. (authors)

  1. Surface Resonance Bands on (001)W: Experimental Dispersion Relations

    Willis, R. F.; Feuerbacher, B.; Christensen, N. Egede

    1977-01-01

    A band of unbound surface states (resonances), located in an energy region above the vacuum threshold corresponding to an energy band gap in the electron states of the bulk crystal, has been observed by angle-resolved secondary-electron-emission spectroscopy. The experimental dispersion behavior ...

  2. Spin-orbit splitting of valence and conduction bands in HgTe quantum wells near the Dirac point

    Minkov, G. M.; Germanenko, A. V.; Rut, O. E.; Sherstobitov, A. A.; Nestoklon, M. O.; Dvoretski, S. A.; Mikhailov, N. N.

    2016-04-01

    Energy spectra both of the conduction and valence bands of the HgTe quantum wells with a width close to the Dirac point were studied experimentally. Simultaneous analysis of the Shubnikov-de Haas oscillations and the Hall effect over a wide range of electron and hole densities yields surprising results: the top of the valence band is strongly split by spin-orbit interaction while the splitting of the conduction band is absent, within experimental accuracy. This holds true for the structures with normal and inverted band ordering. The results obtained are inconsistent with the results of kP calculations, in which the smooth electric field across the quantum well is only reckoned in. It is shown that taking into account the asymmetry of the quantum-well interfaces within a tight-binding method gives reasonable agreement with the experimental data.

  3. Valence and conduction band offsets at amorphous hexagonal boron nitride interfaces with silicon network dielectrics

    King, Sean W., E-mail: sean.king@intel.com; Brockman, Justin; Bielefeld, Jeff; French, Marc; Kuhn, Markus [Logic Technology Development, Intel Corporation, Hillsboro, Oregon 97124 (United States); Paquette, Michelle M.; Otto, Joseph W.; Caruso, A. N. [Department of Physics and Astronomy, University of Missouri-Kansas City, Kansas City, Missouri 64110 (United States); French, Benjamin [Ocotillo Materials Laboratory, Intel Corporation, Chandler, Arizona 85248 (United States)

    2014-03-10

    To facilitate the design of heterostructure devices employing hexagonal/sp{sup 2} boron nitride, x-ray photoelectron spectroscopy has been utilized in conjunction with prior reflection electron energy loss spectroscopy measurements to determine the valence and conduction band offsets (VBOs and CBOs) present at interfaces formed between amorphous hydrogenated sp{sup 2} boron nitride (a-BN:H) and various low- and high-dielectric-constant (k) amorphous hydrogenated silicon network dielectric materials (a-SiX:H, X = O, N, C). For a-BN:H interfaces formed with wide-band-gap a-SiO{sub 2} and low-k a-SiOC:H materials (E{sub g} ≅ 8.2−8.8 eV), a type I band alignment was observed where the a-BN:H band gap (E{sub g} = 5.5 ± 0.2 eV) was bracketed by a relatively large VBO and CBO of ∼1.9 and 1.2 eV, respectively. Similarly, a type I alignment was observed between a-BN:H and high-k a-SiC:H where the a-SiC:H band gap (E{sub g} = 2.6 ± 0.2 eV) was bracketed by a-BN:H with VBO and CBO of 1.0 ± 0.1 and 1.9 ± 0.2 eV, respectively. The addition of O or N to a-SiC:H was observed to decrease the VBO and increase the CBO with a-BN:H. For high-k a-SiN:H (E{sub g} = 3.3 ± 0.2 eV) interfaces with a-BN:H, a slightly staggered type II band alignment was observed with VBO and CBO of 0.1 ± 0.1 and −2.3 ± 0.2 eV, respectively. The measured a-BN:H VBOs were found to be consistent with those deduced via application of the commutative and transitive rules to VBOs reported for a-BN:H, a-SiC:H, a-SiN:H, and a-SiO{sub 2} interfaces with Si (100)

  4. Control of valence and conduction band energies in layered transition metal phosphates via surface functionalization.

    Lentz, Levi C; Kolb, Brian; Kolpak, Alexie M

    2016-05-18

    Layered transition metal phosphates and phosphites (TMPs) are a class of materials composed of layers of 2D sheets bound together via van der Waals interactions and/or hydrogen bonds. Explored primarily for use in proton transfer, their unique chemical tunability also makes TMPs of interest for forming large-scale hybrid materials. Further, unlike many layered materials, TMPs can readily be solution exfoliated to form single 2D sheets or bilayers, making them exciting candidates for a variety of applications. However, the electronic properties of TMPs have largely been unstudied to date. In this work, we use first-principles computations to investigate the atomic and electronic structure of TMPs with a variety of stoichiometries. We demonstrate that there exists a strong linear relationship between the band gap and the ionic radius of the transition metal cation in these materials, and show that this relationship, which opens opportunities for engineering new compositions with a wide range of band gaps, arises from constraints imposed by the phosphorus-oxygen bond geometry. In addition, we find that the energies of the valence and conduction band edges can be systematically tuned over a range of ∼3 eV via modification of the functional group extending from the phosphorus. Based on the Hammett constant of this functional group, we identify a simple, predictive relationship for the ionization potential and electron affinity of layered TMPs. Our results thus provide guidelines for systematic design of TMP-derived functional materials, which may enable new approaches for optimizing charge transfer in electronics, photovoltaics, electrocatalysts, and other applications. PMID:27157509

  5. A revisit to ultrathin NiO(0 0 1) film: LEED and valence band photoemission studies

    Das, Jayanta, E-mail: jayanta.sinp@gmail.com; Menon, Krishnakumar S.R.

    2015-08-15

    LEED and photoemission measurements have been performed on ultrathin NiO films to reinvestigate its surface quality and valence electronic structures, respectively. On Ag(0 0 1) substrate, the best epitaxial order was observed for high temperature deposition with sufficient oxygen flux associated with a post-deposition oxygen annealing. The effect of the substrate vicinity on valence band electronic structure, in case of interfacial NiO layers, has been explained. The variation of Ni 3d to O 2p photoemission cross-section with photon energy (hν) has been demonstrated in this work.

  6. A revisit to ultrathin NiO(0 0 1) film: LEED and valence band photoemission studies

    LEED and photoemission measurements have been performed on ultrathin NiO films to reinvestigate its surface quality and valence electronic structures, respectively. On Ag(0 0 1) substrate, the best epitaxial order was observed for high temperature deposition with sufficient oxygen flux associated with a post-deposition oxygen annealing. The effect of the substrate vicinity on valence band electronic structure, in case of interfacial NiO layers, has been explained. The variation of Ni 3d to O 2p photoemission cross-section with photon energy (hν) has been demonstrated in this work

  7. Valence band offset and Schottky barrier at amorphous boron and boron carbide interfaces with silicon and copper

    In order to understand the fundamental charge transport in a-B:H and a-BX:H (X = C, N, P) compound heterostructure devices, X-ray photoelectron spectroscopy has been utilized to determine the valence band offset and Schottky barrier present at amorphous boron compound interfaces formed with (1 0 0) Si and polished poly-crystalline Cu substrates. For interfaces formed by plasma enhanced chemical vapor deposition of a-B4–5C:H on (1 0 0) Si, relatively small valence band offsets of 0.2 ± 0.2 eV were determined. For a-B:H/Cu interfaces, a more significant Schottky barrier of 0.8 ± 0.16 eV was measured. These results are in contrast to those observed for a-BN:H and BP where more significant band discontinuities (>1–2 eV) were observed for interfaces with Si and Cu.

  8. Valence band offset and Schottky barrier at amorphous boron and boron carbide interfaces with silicon and copper

    King, Sean W., E-mail: sean.king@intel.com [Logic Technology Development, Intel Corporation, 5200 NE Elam Young Parkway, Hillsboro, OR 97124 (United States); French, Marc; Xu, Guanghai [Logic Technology Development, Intel Corporation, 5200 NE Elam Young Parkway, Hillsboro, OR 97124 (United States); French, Benjamin [Ocotillo Materials Laboratory, Intel Corporation, 4500 S. Dobson Road, Chandler, AZ 85248 (United States); Jaehnig, Milt; Bielefeld, Jeff; Brockman, Justin; Kuhn, Markus [Logic Technology Development, Intel Corporation, 5200 NE Elam Young Parkway, Hillsboro, OR 97124 (United States)

    2013-11-15

    In order to understand the fundamental charge transport in a-B:H and a-BX:H (X = C, N, P) compound heterostructure devices, X-ray photoelectron spectroscopy has been utilized to determine the valence band offset and Schottky barrier present at amorphous boron compound interfaces formed with (1 0 0) Si and polished poly-crystalline Cu substrates. For interfaces formed by plasma enhanced chemical vapor deposition of a-B{sub 4–5}C:H on (1 0 0) Si, relatively small valence band offsets of 0.2 ± 0.2 eV were determined. For a-B:H/Cu interfaces, a more significant Schottky barrier of 0.8 ± 0.16 eV was measured. These results are in contrast to those observed for a-BN:H and BP where more significant band discontinuities (>1–2 eV) were observed for interfaces with Si and Cu.

  9. X-ray photoemission spectroscopy determination of the InN/yttria stabilized cubic-zirconia valence band offset

    The valence band offset of wurtzite InN(0001)/yttria stabilized cubic-zirconia (YSZ)(111) heterojunctions is determined by x-ray photoemission spectroscopy to be 1.19±0.17 eV giving a conduction band offset of 3.06±0.20 eV. Consequently, a type-I heterojunction forms between InN and YSZ in the straddling arrangement. The low lattice mismatch and high band offsets suggest potential for use of YSZ as a gate dielectric in high-frequency InN-based electronic devices

  10. Multiband model of the valence-band electronic structure in cylindrical GaAs nanowires

    Čukarić Nemanja A.

    2010-01-01

    Full Text Available We compute the hole states in the GaAs free-standing nanowires, and in the GaAs/(Al,GaAs core-shell nanowires of type I-s, which are grown along the [100] direction. The hole states are extracted from the 4-band Luttinger-Kohn Hamiltonian, which explicitly takes into account mixing between the light and heavy holes. The axial aproximation is adopted, which allowed classification of states according to the total angular monentum (fz when expressed in units of the Planck constant. The envelope functions are expanded in Bessel functions of the first kind. The dispersion relations of the subbands E(kz obtained by the devised method do not resemble parabolas, which is otherwise a feature of the dispersion relations of the conduction subbands. Furthermore, the energy levels of holes whose total orbital momentum is fz=1/2 are shown to cross for a free-standing wire. The low energy fz=1/2 states are found to anticross, but these anticrossings turn into crossings when the ratio of the inner and outer radius of the core-shell wire takes a certain value. The influence of the geometric parameters on the dispersion relations is considered for both free standing and core-shell nanowires.

  11. Analysis of high-temperature thermoelectric properties of p-type CoSb3 within a two-valence-band and two-conduction-band model

    Kajikawa, Y.

    2014-05-01

    Experimental data on the thermoelectric properties of p-type CoSb3 reported by Caillat et al. [J. Appl. Phys. 80, 4442 (1996)] have been analyzed, assuming not only a pair of the first valence (v1) and the first conduction (c1) bands but also the second valence (v2) and the second conduction (c2) bands. By taking into account the excitation of carriers into the v2 and the c2 bands, the behavior of the Hall coefficient as well as that of the Seebeck coefficient at high temperatures is well explained. By taking into account the nonparabolicity of the v1 band, the temperature dependence of mobility is well explained with assuming scattering due to acoustic phonons, nonpolar and polar optical phonons, and ionized impurities. Furthermore, various material parameters of CoSb3, such as the band-gap energy, effective masses, and deformation potentials, have been deduced from fitting the calculation to the experimental data on the temperature dependences of the Hall coefficient, the mobility, and the Seebeck coefficient. Among them, the band-gap energy and the effective mass of the v1 band have been corrected from the original values estimated by Caillat et al. In addition, it is shown that the experimental data on the hole-concentration dependences of both the room-temperature Seebeck coefficient and the cyclotron mass are well reproduced by the theoretical calculation using the deduced values for the nonparabolic v1 band.

  12. The valence band electronic structure of the Cu(111) (√3X√3)R30deg-Si interface

    Full text: The structure and bonding of the copper-silicon interface is of considerable interest from a number of aspects. Firstly as a catalyst in the commercial synthesis of silane polymers, secondly as an anti-corrosion treatment, and thirdly, the formation of a well ordered and reactive silicon layer, which can be oxidised is relevant in the creation of ultra-thin silicon oxide-metal interfaces for electronic devices. Silicon is capable of forming a number of compounds with copper, the most widely studied of which is Cu3Si. Calculations have shown that when silicon impurity atoms are incorporated into a copper solid, there is an interaction between copper 3d levels and the 3s and sp levels of silicon. The silicon 2p orbitals rehybridise with the copper 3d band to form bonding and antibonding states separated by -4 eV. The resulting compounds have metallic, rather than semiconducting nature, there is charge transfer from copper to silicon and there is an increase in electron density into the silicon valence bands, making silicon more reactive. The splitting of the density of states near the Fermi edge has been measured as 4-5 eV in amorphous copper-silicon alloys, using Si Kβ fluorescence spectroscopy and has also been inferred from the 4 eV splitting of the LV V auger lines in Cu-Si compounds and in copper deposited on Si(100) and Si(111) surfaces. In this study we have used high resolution valence band photoemission spectroscopy to investigate the nature of the silicon valence bands in a well ordered silicon-copper interface. By comparing the valence band spectra of the clean surface and those from the silicon interface, we are able to identify three silicon-derived features which are in agreement with other published data. We suggest that these levels are due to emission from the 3s and 3p levels of Si

  13. Intra-valence-band mixing in strain-compensated SiGe quantum wells

    Tsujino, S.; Borak, A.; Falub, C.; Fromherz, T.; Diehl, L.; Sigg, H.; Grützmacher, D.

    2005-10-01

    We explore the midinfrared absorption of strain-compensated p-Si0.2Ge0.8/Si quantum wells for various well thicknesses and temperatures. Owing to the large band offset due to the large bi-axial strain contrast between the wells and barriers, the intersubband transitions energies from the ground state to the excited heavy hole (HH), light hole (LH), and split-off (SO) hole states up to ˜0.5eV are resolved. When HH2 is within ˜30meV of LH1 or SO1 a partial transfer of the HH1-HH2 oscillator strength to the HH1-LH1 or HH1-SO1 transitions is observed, which is otherwise forbidden for light polarized perpendicular to the plane of the wells. This is a clear sign of mixing between the HH and LH or SO states. A large temperature induced broadening of HH1-HH2 transition peak is observed for narrow wells indicating nonparabolic dispersion of the HH2 states due to the mixing with the LH/SO continuum. We found that the observations are in good agreement with the six-band k•p theory. A possible role of many-body effects in the temperature-induced negative peak shift is discussed.

  14. Formation of potentially protective oxide-free phosphate films on titanium characterized by valence band x-ray photoelectron spectroscopy

    This paper reports the results of a continuing study focused on preparing novel surface chemistries on metal surfaces. In this paper we report how it is possible to prepare oxide-free titanium metal surfaces protected by a film consisting of phosphate. The surface is prepared by electrochemical treatment in an anaerobic cell which allows electrochemistry to be conducted on samples located in a vacuum system attached to an x-ray photoelectron spectrometer. When a clean metal surface is subjected to electrochemical treatment in aqueous orthophosphoric acid an oxide-free phosphate film can be formed on the metal which is stable on subsequent air exposure. Compositional variations were found with potential and other factors. Identical electrochemical treatment of as-received titanium metal yielded samples that had a surface consisting largely of oxide. The chemical composition of these surface films was studied by core level and valence band x-ray photoelectron spectroscopy. Valence band photoemission interpreted by band structure calculations was found to be especially effective in understanding subtle differences in surface chemistry, enabling the clear identification of phosphate (being able to distinguish between orthophosphate and metaphosphate films) and its distinction from surface oxide. Valance band spectra calculated from band structure calculations for TiO, Ti2O3, TiO2, TiC, TiPO4, and TiP2O7 are reported

  15. Evidence of Eu2+ 4f electrons in the valence band spectra of EuTiO3 and EuZrO3

    We report on optical band gap and valence electronic structure of two Eu2+-based perovskites, EuTiO3 and EuZrO3 as revealed by diffuse optical scattering, electron energy loss spectroscopy, and valence-band x-ray photoelectron spectroscopy. The data show good agreement with the first-principles studies in which the top of the valence band structure is formed by the narrow Eu 4f7 electron band. The O 2p band shows the features similar to those of the Ba(Sr)TiO3 perovskites except that it is shifted to higher binding energies. Appearance of the Eu2+ 4f7 band is a reason for narrowing of the optical band gap in the title compounds as compared to their Sr-based analogues.

  16. Precise tuning of the Curie temperature of (Ga,Mn)As-based magnetic semiconductors by hole compensation: Support for valence-band ferromagnetism

    Zhou, Shengqiang; Li, Lin; Yuan, Ye; Rushforth, A.W.; Chen, Lin; Wang, Yutian; Zhao, Jianhua; Edmonds, K. W.; Campion, R. P.; Gallagher, B.L.; Timm, C.; Helm, M.

    2016-01-01

    For the prototype diluted ferromagnetic semiconductor (Ga,Mn)As, there is a fundamental concern about the electronic states near the Fermi level, i.e., whether the Fermi level resides in a well-separated impurity band derived from Mn doping (impurity-band model) or in the valence band that is already merged with the Mn-derived impurity band (valence-band model). We investigate this question by carefully shifting the Fermi level by means of carrier compensation. We use helium-ion implantation,...

  17. Measurement of the background in Auger-photoemission coincidence spectra (APECS) associated with inelastic or multi-electron valence band photoemission processes

    Satyal, S.; Joglekar, P. V.; Shastry, K.; Kalaskar, S.; Dong, Q.; Hulbert, S. L.; Bartynksi, R. A.; Weiss, A. H.

    2014-01-01

    Auger Photoelectron Coincidence Spectroscopy (APECS), in which the Auger spectra is measured in coincidence with the core level photoelectron, is capable of pulling difficult to observe low energy Auger peaks out of a large background due mostly to inelastically scattered valence band (VB) photoelectrons. However the APECS method alone cannot eliminate the background due to valence band photoemission processes in which the initial photon energy is shared by two or more electrons and one of th...

  18. Valence band structure and optical properties of ZnO{sub 1−x}S{sub x} ternary alloys

    Shtepliuk, I., E-mail: ivan.shtepliuk@liu.se [Department of Physics, Chemistry and Biology, Linköping University, SE-58183 Linköping (Sweden); Frantsevich Institute for Problems of Materials Science NAS of Ukraine, 3 Krzhizhanivsky str., 03680 Kyiv (Ukraine); Khomyak, V. [Fedkovich Chernivtsi National University, 2 Kotsubinsky str., 58012 Chernivtsi (Ukraine); Khranovskyy, V.; Yakimova, R. [Department of Physics, Chemistry and Biology, Linköping University, SE-58183 Linköping (Sweden)

    2015-11-15

    The k.p method and the effective mass theory are applied to compute valence-band electronic structure and optical properties of ZnO{sub 1−x}S{sub x} ternary alloys under biaxial strain. A significant modification of the band structure with increasing sulfur content is revealed. Features of wave-functions and matrix elements in the transverse electrical (TE) and transverse magnetic (TM) regimes for three valence subbands are studied and discussed. The results of calculations of interband transition energy and spontaneous emission spectra are in agreement with experimental data for ZnO{sub 1−x}S{sub x} films grown by radiofrequency magnetron sputtering technique. - Highlights: • The band structure and matrix elements of ZnO{sub 1−x}S{sub x} alloys are calculated. • Sulfur content effect on matrix elements and emission spectra is studied. • Physical nature of the interband transitions in ZnO{sub 1−x}S{sub x} alloys is explained. • A good qualitative agreement between theory and experiment is observed.

  19. Modification of valence-band symmetry and Auger threshold energy in biaxially compressed InAs1-xSbx

    Strained-layer superlattices (SLS's) with biaxially compressed InAs1-xSbx were characterized using magnetophotoluminescence and compared with unstrained InAs1-xSbx alloys. Holes in the SLS exhibited a decrease in effective mass, approaching that of the electrons. In the two-dimensional limit, a large increase in the Auger threshold energy accompanies this strain-induced change in SLS valence-band symmetry. Correspondingly, the activation energy for nonradiative recombination in the SLS's displayed a marked increase compared with that of the unstrained alloys. Strained-layer superlattices and alloy activation energies are in agreement with estimated Auger threshold energies

  20. Irradiation-induced degradation of PTB7 investigated by valence band and S 2p photoelectron spectroscopy

    Darlatt, Erik; Muhsin, Burhan; Roesch, Roland; Lupulescu, Cosmin; Roth, Friedrich; Kolbe, Michael; Gottwald, Alexander; Hoppe, Harald; Richter, Mathias

    2016-08-01

    Monochromatic radiation with known absolute radiant power from an undulator at the electron storage ring Metrology Light Source (MLS) was used to irradiate PTB7 (a thieno[3, 4-b]thiophene-alt-benzodithiophene polymer) thin films at wavelengths (photon energies) of 185 nm (6.70 eV), 220 nm (5.64 eV), 300 nm (4.13 eV), 320 nm (3.88 eV), 356 nm (3.48 eV) and 675 nm (1.84 eV) under ultra-high vacuum conditions for the investigation of radiation-induced degradation effects. The characterization of the thin films is focused at ultraviolet photoelectron spectroscopy (UPS) of valence bands and is complemented by S 2p x-ray photoelectron spectroscopy (S 2p XPS) before and after the irradiation procedure. The radiant exposure was determined for each irradiation by means of photodiodes traceably calibrated to the international system of units SI. The valence band spectra show the strongest changes for the shortest wavelengths and no degradation effect at 356 nm and 675 nm even with the highest radiant exposure applied. In the spectral range where the Sun appears bright on the Earth’s surface, no degradation effects are observed.

  1. Determination of conduction and valence band electronic structure of anatase and rutile TiO2

    Jakub Szlachetko; Katarzyna Michalow-Mauke; Maarten Nachtegaal; Jacinto Sá

    2014-03-01

    Electronic structures of rutile and anatase polymorph of TiO2 were determined by resonant inelastic X-ray scattering measurements and FEFF9.0 calculations. Difference between crystalline structures led to shifts in the rutile Ti -band to lower energy with respect to anatase, i.e., decrease in band gap. Anatase possesses localized states located in the band gap where electrons can be trapped, which are almost absent in the rutile structure. This could well explain the reported longer lifetimes in anatase. It was revealed that HR-XAS is insufficient to study in-depth unoccupied states of investigated materials because it overlooks the shallow traps.

  2. Surface alloying in the Sn/Ni(111) system studied by synchrotron radiation photoelectron valence band spectroscopy and ab-initio density of states calculations

    Karakalos, S.; Ladas, S. [Department of Chemical Engineering, University of Patras and FORTH/ICE-HT, POB 1414, 26504 Rion (Patras) (Greece); Janecek, P.; Sutara, F.; Nehasil, V. [Department of Electronic and Vacuum Physics, Charles University, V.Holesovickach 2, 18000 Prague 8 (Czech Republic); Tsud, N. [Sincrotrone Trieste, Strada Statale 14, km 163.5, 34012 Basovizza-Trieste (Italy); Prince, K. [Sincrotrone Trieste, Strada Statale 14, km 163.5, 34012 Basovizza-Trieste (Italy); INFM, Laboratorio TASC, in Area Science Park, Strada Statale 14, km 163.5, 34012 Basovizza-Trieste (Italy); Matolin, V. [Department of Electronic and Vacuum Physics, Charles University, V.Holesovickach 2, 18000 Prague 8 (Czech Republic); Chab, V. [Institute of Physics, Czech Academy of Sciences, Cucrovarnicka 10, 16200 Prague (Czech Republic); Papanicolaou, N.I. [Department of Physics, University of Ioannina, P.O. Box 1186, 45110 Ioannina (Greece)], E-mail: nikpap@uoi.gr; Dianat, A.; Gross, A. [Institute of Theoretical Chemistry, University of Ulm, D-89069 Ulm (Germany)

    2008-03-31

    Photoelectron spectroscopy using synchrotron radiation and ab-initio electronic structure calculations were used in order to describe the fine structure of the valence band in the Sn/Ni(111) system. The characteristic contributions of each metal in the valence band photoemission spectra obtained with a photon energy of 80 eV and their changes upon the formation of the ({radical}3 x {radical}3)R30{sup o} Sn/Ni(111) surface alloy were also born out in the calculated density-of-states curves in fair agreement with the experiments. The Sn-Ni interaction leads to a considerable broadening of the valence band width at the bimetallic surfaces.

  3. Determination of the valence-band offset of CdS/CIS solar cell devices by target factor analysis

    Niles, D.W.; Contreras, M.; Ramanathan, K.; Noufi, R. [National Renewable Energy Lab., Golden, CO (United States)

    1996-05-01

    X-ray photoemission spectroscopy (XPS) is used to determine and compare the valence-band offsets ({Delta}E{sub v}) for CdS grown by chemical bath deposition on single-crystal and thin-film CuInSe{sub 2} (CIS). The thin-film CIS device was suitable for photovoltaic energy production. By sputtering through the CdS/CIS interface and reducing the depth profile with target factor analysis, the magnitude of {Delta}E{sub v} was determined to be {Delta}E{sub v} = 1.06 {+-} 0.15 eV for both the single-crystal and thin-film interfaces. This determination of {Delta}E{sub v} is about 0.25 eV larger than many previously reported estimations CdS grown by physical vapor deposition on CIS and helps explain the record performance of CdS/CIS photovoltaic devices.

  4. Fano effect in the angle-integrated valence band photoemission of the noble metals Cu, Ag, and Au

    Results of a combined experimental and theoretical investigation on the Fano-effect in the angle-integrated valence band photoemission of the noble metals are presented. In line with the fact that the Fano-effect is caused by the spin-orbit-coupling, the observed spin polarization of the photocurrent was found to be the more pronounced the higher the atomic number of the element investigated. The ratio of the normalized spin difference curves, however, agreed only for Cu and Ag with the ratio of the corresponding spin-orbit coupling strength parameters. The deviation from this expected behavior in the case of Au could be explained by the properties of individual d-p- and d-f-contributions to the total spin difference curves, that were found to be quite different for Au compared to Cu and Ag

  5. Quasiparticle excitations in valence-fluctuation materials: effects of band structure and crystal fields

    Evidence is now quite strong that the elementary hybridization model is the correct way to understand the lattice-coherent Fermi liquid regime at very low temperatures. Many-body theory leads to significant renormalizations of the input parameters, and many of the band-theoretic channels for hybridization are suppressed by the combined effects of Hund's-rule coupling, crystal-field splitting, and the f-f Coulomb repulsion U. Some exploratory calculations based on this picture are described, and some inferences are drawn about the band structures of several heavy-fermion materials. These inferences can and should be tested by suitably modified band-theoretic calculations. We find evidence for a significant Baber-scattering contribution in the very-low-temperature resistivity. A new mechanism is proposed for crossover from the coherent Fermi-liquid regime to the incoherent dense-Kondo regime. 28 refs

  6. Valence band offset of β-Ga2O3/wurtzite GaN heterostructure measured by X-ray photoelectron spectroscopy

    Wei, Wei; Qin, Zhixin; Fan, Shunfei; Li, Zhiwei; Shi, Kai; Zhu, Qinsheng; Zhang, Guoyi

    2012-01-01

    A sample of the β-Ga2O3/wurtzite GaN heterostructure has been grown by dry thermal oxidation of GaN on a sapphire substrate. X-ray diffraction measurements show that the β-Ga2O3 layer was formed epitaxially on GaN. The valence band offset of the β-Ga2O3/wurtzite GaN heterostructure is measured by X-ray photoelectron spectroscopy. It is demonstrated that the valence band of the β-Ga2O3/GaN structure is 1.40 ± 0.08 eV.

  7. 16O + 16O + valence neutrons in molecular orbitals structures of positive- and negative-parity superdeformed bands in 34S

    The structures of superdeformed (SD) states in 34S are investigated using the antisymmetrized molecular dynamics and generator coordinate method (GCM). The GCM basis wave functions are calculated via energy variation with a constraint on the quadrupole deformation parameter β. By applying the GCM after parity and angular momentum projections, the coexistence of two positive- and one negative-parity SD bands are predicted, and low-lying states and other deformed bands are obtained. The SD bands have structures of 16O + 16O + two valence neutrons in molecular orbitals around the two 16O cores in a cluster picture. The configurations of the two valence neutrons are δ2 and π2 for the positive-parity SD bands and π1δ1 for the negative-parity SD band

  8. Observation of monolayer valence band spin-orbit effect and induced quantum well states in MoX2

    Alidoust, Nasser; Bian, Guang; Xu, Su-Yang; Sankar, Raman; Neupane, Madhab; Liu, Chang; Belopolski, Ilya; Qu, Dong-Xia; Denlinger, Jonathan D.; Chou, Fang-Cheng; Hasan, M. Zahid

    2014-08-01

    Transition metal dichalcogenides transition metal dichalcogenides have attracted much attention recently due to their potential applications in spintronics and photonics because of the indirect to direct band gap transition and the emergence of the spin-valley coupling phenomenon upon moving from the bulk to monolayer limit. Here, we report high-resolution angle-resolved photoemission spectroscopy on MoSe2 single crystals and monolayer films of MoS2 grown on highly ordered pyrolytic graphite substrate. Our experimental results resolve the Fermi surface trigonal warping of bulk MoSe2, and provide evidence for the critically important spin-orbit split valence bands of monolayer MoS2. Moreover, we systematically image the formation of quantum well states on the surfaces of these materials, and present a theoretical model to account for these experimental observations. Our findings provide important insights into future applications of transition metal dichalcogenides in nanoelectronics, spintronics and photonics devices as they critically depend on the spin-orbit physics of these materials.

  9. Ionization equilibrium at the transition from valence-band to acceptor-band migration of holes in boron-doped diamond

    Poklonski, N. A.; Vyrko, S. A.; Poklonskaya, O. N.; Kovalev, A. I.; Zabrodskii, A. G.

    2016-06-01

    A quasi-classical model of ionization equilibrium in the p-type diamond between hydrogen-like acceptors (boron atoms which substitute carbon atoms in the crystal lattice) and holes in the valence band (v-band) is proposed. The model is applicable on the insulator side of the insulator-metal concentration phase transition (Mott transition) in p-Dia:B crystals. The densities of the spatial distributions of impurity atoms (acceptors and donors) and of holes in the crystal are considered to be Poissonian, and the fluctuations of their electrostatic potential energy are considered to be Gaussian. The model accounts for the decrease in thermal ionization energy of boron atoms with increasing concentration, as well as for electrostatic fluctuations due to the Coulomb interaction limited to two nearest point charges (impurity ions and holes). The mobility edge of holes in the v-band is assumed to be equal to the sum of the threshold energy for diffusion percolation and the exchange energy of the holes. On the basis of the virial theorem, the temperature Tj is determined, in the vicinity of which the dc band-like conductivity of holes in the v-band is approximately equal to the hopping conductivity of holes via the boron atoms. For compensation ratio (hydrogen-like donor to acceptor concentration ratio) K ≈ 0.15 and temperature Tj, the concentration of "free" holes in the v-band and their jumping (turbulent) drift mobility are calculated. Dependence of the differential energy of thermal ionization of boron atoms (at the temperature 3Tj/2) as a function of their concentration N is calculated. The estimates of the extrapolated into the temperature region close to Tj hopping drift mobility of holes hopping from the boron atoms in the charge states (0) to the boron atoms in the charge states (-1) are given. Calculations based on the model show good agreement with electrical conductivity and Hall effect measurements for p-type diamond with boron atom concentrations in the

  10. Valence Band Dependent Charge Transport in Bulk Molecular Electronic Devices Incorporating Highly Conjugated Multi-[(Porphinato)Metal] Oligomers.

    Bruce, Robert C; Wang, Ruobing; Rawson, Jeff; Therien, Michael J; You, Wei

    2016-02-24

    Molecular electronics offers the potential to control device functions through the fundamental electronic properties of individual molecules, but realization of such possibilities is typically frustrated when such specialized molecules are integrated into a larger area device. Here we utilize highly conjugated (porphinato)metal-based oligomers (PM(n) structures) as molecular wire components of nanotransfer printed (nTP) molecular junctions; electrical characterization of these "bulk" nTP devices highlights device resistances that depend on PM(n) wire length. Device resistance measurements, determined as a function of PM(n) molecular length, were utilized to evaluate the magnitude of a phenomenological β corresponding to the resistance decay parameter across the barrier; these data show that the magnitude of this β value is modulated via porphyrin macrocycle central metal atom substitution [β(PZn(n); 0.065 Å(-1)) < β(PCu(n); 0.132 Å(-1)) < β(PNi(n); 0.176 Å(-1))]. Cyclic voltammetric data, and ultraviolet photoelectron spectroscopic studies carried out at gold surfaces, demonstrate that these nTP device resistances track with the valence band energy levels of the PM(n) wire, which were modulated via porphyrin macrocycle central metal atom substitution. This study demonstrates the ability to fabricate "bulk" and scalable electronic devices in which function derives from the electronic properties of discrete single molecules, and underscores how a critical device function--wire resistance--may be straightforwardly engineered by PM(n) molecular composition. PMID:26829704

  11. RESONANT ZENER TUNNELING OF ELECTRONS ACROSS THE BAND-GAP BETWEEN BOUND STATES IN THE VALENCE- AND CONDUCTION-BAND QUANTUM WELLS IN A MULTIPLE QUANTUM-WELL STRUCTURE

    Allam, J.; Beltram, F.; Capasso, F; Cho, A.

    1987-01-01

    We report the observation of resonant tunneling effects at high applied fields in a multiple quantum-well P-I-N diode. The Al0.48In0.52As/Ga0.47In0.53As structure shows features in the dark current due to Zener tunneling of electrons from the lowest sub-band in a valence-band quantum well to the first and second sub-bands of an adjacent conduction-band well.

  12. Relationship between thermoelectric power and electron density of states in valence band measured with XPS for Fe-Cr binary alloys and Fe-Cr-Ni ternary alloys

    In order to clarify the mechanism behind the change in thermoelectric power (TEP) of Fe-Cr binary alloys and Fe-Cr-Ni ternary alloys due to Cr concentration, using these alloys with various Cr concentrations, dependence of TEP on Cr concentration was investigated. According to the Mott-Jones theory, TEP is largely related to electron density of states at the Fermi level. The electron density of states for the alloys in valence band was measured with X-ray photoelectron spectroscopy (XPS), and theoretically calculated TEP from the XPS spectrum was compared with experimentally measured TEP. Electron density of states in valence band of the both alloys changed due to Cr concentration, and the theoretically calculated TEP from XPS spectrum and the experimentally measured TEP similarly changed with Cr concentration. We think that the change in TEP with Cr concentration is due to the change in electron density of states with Cr concentration. (author)

  13. Influence of leaching on surface composition, microstructure, and valence band of single grain icosahedral Al-Cu-Fe quasicrystal

    Lowe, M.; McGrath, R.; Sharma, H. R. [Surface Science Research Centre and The Department of Physics, The University of Liverpool, Liverpool L69 3BX (United Kingdom); Yadav, T. P. [Hydrogen Energy Centre, Department of Physics, Banaras Hindu University, Varanasi 221005 (India); Fournée, V.; Ledieu, J. [Institut Jean Lamour (UMR7198 CNRS-Université de Lorraine), Parc de Saurupt, 54011 Nancy Cedex (France)

    2015-03-07

    The use of quasicrystals as precursors to catalysts for the steam reforming of methanol is potentially one of the most important applications of these new materials. To develop application as a technology requires a detailed understanding of the microscopic behavior of the catalyst. Here, we report the effect of leaching treatments on the surface microstructure, chemical composition, and valence band of the icosahedral (i-) Al-Cu-Fe quasicrystal in an attempt to prepare a model catalyst. The high symmetry fivefold surface of a single grain i-Al-Cu-Fe quasicrystal was leached with NaOH solution for varying times, and the resulting surface was characterized by x-ray photoelectron spectroscopy (XPS), ultraviolet photoelectron spectroscopy (UPS), scanning electron microscopy (SEM), and atomic force microscopy (AFM). The leaching treatments preferentially remove Al producing a capping layer consisting of Fe and Cu oxides. The subsurface layer contains elemental Fe and Cu in addition to the oxides. The quasicrystalline bulk structure beneath remains unchanged. The subsurface gradually becomes Fe{sub 3}O{sub 4} rich with increasing leaching time. The surface after leaching exhibits micron sized dodecahedral cavities due to preferential leaching along the fivefold axis. Nanoparticles of the transition metals and their oxides are precipitated on the surface after leaching. The size of the nanoparticles is estimated by high resolution transmission microscopy to be 5-20 nm, which is in agreement with the AFM results. Selected area electron diffraction (SAED) confirms the crystalline nature of the nanoparticles. SAED further reveals the formation of an interface between the high atomic density lattice planes of nanoparticles and the quasicrystal. These results provide an important insight into the preparation of model catalysts of nanoparticles for steam reforming of methanol.

  14. Influence of leaching on surface composition, microstructure, and valence band of single grain icosahedral Al-Cu-Fe quasicrystal

    The use of quasicrystals as precursors to catalysts for the steam reforming of methanol is potentially one of the most important applications of these new materials. To develop application as a technology requires a detailed understanding of the microscopic behavior of the catalyst. Here, we report the effect of leaching treatments on the surface microstructure, chemical composition, and valence band of the icosahedral (i-) Al-Cu-Fe quasicrystal in an attempt to prepare a model catalyst. The high symmetry fivefold surface of a single grain i-Al-Cu-Fe quasicrystal was leached with NaOH solution for varying times, and the resulting surface was characterized by x-ray photoelectron spectroscopy (XPS), ultraviolet photoelectron spectroscopy (UPS), scanning electron microscopy (SEM), and atomic force microscopy (AFM). The leaching treatments preferentially remove Al producing a capping layer consisting of Fe and Cu oxides. The subsurface layer contains elemental Fe and Cu in addition to the oxides. The quasicrystalline bulk structure beneath remains unchanged. The subsurface gradually becomes Fe3O4 rich with increasing leaching time. The surface after leaching exhibits micron sized dodecahedral cavities due to preferential leaching along the fivefold axis. Nanoparticles of the transition metals and their oxides are precipitated on the surface after leaching. The size of the nanoparticles is estimated by high resolution transmission microscopy to be 5-20 nm, which is in agreement with the AFM results. Selected area electron diffraction (SAED) confirms the crystalline nature of the nanoparticles. SAED further reveals the formation of an interface between the high atomic density lattice planes of nanoparticles and the quasicrystal. These results provide an important insight into the preparation of model catalysts of nanoparticles for steam reforming of methanol

  15. Anomalous dispersion and band gap reduction in UO2+x and its possible coupling to the coherent polaronic quantum state

    Conradson, Steven D.; Andersson, David A.; Bagus, Paul S.; Boland, Kevin S.; Bradley, Joseph A.; Byler, Darrin D.; Clark, David L.; Conradson, Dylan R.; Espinosa-Faller, Francisco J.; Lezama Pacheco, Juan S.; Martucci, Mary B.; Nordlund, Dennis; Seidler, Gerald T.; Valdez, James A.

    2016-05-01

    Hypervalent UO2, UO2(+x) formed by both addition of excess O and photoexcitation, exhibits a number of unusual or often unique properties that point to it hosting a polaronic Bose-Einstein(-Mott) condensate. A more thorough analysis of the O X-ray absorption spectra of UO2, U4O9, and U3O7 shows that the anomalous increase in the width of the spectral features assigned to predominantly U 5f and 6d final states that points to increased dispersion of these bands occurs on the low energy side corresponding to the upper edge of the gap bordered by the conduction or upper Hubbard band. The closing of the gap by 1.5 eV is more than twice as much as predicted by calculations, consistent with the dynamical polaron found by structural measurements. In addition to fostering the excitation that is the proposed mechanism for the coherence, the likely mirroring of this effect on the occupied, valence side of the gap below the Fermi level points to increased complexity of the electronic structure that could be associated with the Fermi topology of BEC-BCS crossover and two band superconductivity.

  16. Tailoring the Valence Band Offset of Al2O3 on Epitaxial GaAs(1-y)Sb(y) with Tunable Antimony Composition.

    Liu, Jheng-Sin; Clavel, Michael; Hudait, Mantu K

    2015-12-30

    Mixed-anion, GaAs1-ySby metamorphic materials with tunable antimony (Sb) compositions extending from 0 to 100%, grown by solid source molecular beam epitaxy (MBE), were used to investigate the evolution of interfacial chemistry under different passivation conditions. X-ray photoelectron spectroscopy (XPS) was used to determine the change in chemical state progression as a function of surface preclean and passivation, as well as the valence band offsets, conduction band offsets, energy band parameters, and bandgap of atomic layer deposited Al2O3 on GaAs1-ySby for the first time, which is further corroborated by X-ray analysis and cross-sectional transmission electron microscopy. Detailed XPS analysis revealed that the near midpoint composition, GaAs0.45Sb0.55, passivation scheme exhibits a GaAs-like surface, and that precleaning by HCl and (NH4)2S passivation are mandatory to remove native oxides from the surface of GaAsSb. The valence band offsets, ΔEv, were determined from the difference in the core level to the valence band maximum binding energy of GaAs1-ySby. A valence band offset of >2 eV for all Sb compositions was found, indicating the potential of utilizing Al2O3 on GaAs1-ySby (0 ≤ y ≤ 1) for p-type metal-oxide-semiconductor (MOS) applications. Moreover, Al2O3 showed conduction band offset of ∼2 eV on GaAs1-ySby (0 ≤ y ≤ 1), suggesting Al2O3 dielectric can also be used for n-type MOS applications. The surface passivation of GaAs0.45Sb0.55 materials and the detailed band alignment analysis of Al2O3 high-κ dielectrics on tunable Sb composition, GaAs1-ySby materials, provides a pathway to utilize GaAsSb materials in future microelectronic and optoelectronic applications. PMID:26642121

  17. Photonic Band Structure of Dispersive Metamaterials Formulated as a Hermitian Eigenvalue Problem

    Raman, Aaswath

    2010-02-26

    We formulate the photonic band structure calculation of any lossless dispersive photonic crystal and optical metamaterial as a Hermitian eigenvalue problem. We further show that the eigenmodes of such lossless systems provide an orthonormal basis, which can be used to rigorously describe the behavior of lossy dispersive systems in general. © 2010 The American Physical Society.

  18. Interaction of Cr3+ with valence and conduction bands in the long persistent phosphor ZnGa2O4:Cr3+, studied by ENDOR spectroscopy

    Binet, Laurent; Sharma, Suchinder K.; Gourier, Didier

    2016-09-01

    Cr3+-doped zinc gallate ZnGa2O4 is a red-near infrared (IR) long persistent phosphor that can be excited by orange-red light, in the transparency window of living tissues. With this property, persistent luminescence nanoparticles were recently used for in vivo optical imaging of tumors in mice. In order to understand the origin of the excitability of persistent luminescence by visible light in this material, a Q-band ENDOR investigation of 71/69Ga and 53Cr nuclei was performed in ZnGa2O4:Cr3+ to get information on the interaction of Cr3+ with valence and conduction bands. The positive electron spin density at Ga nuclei revealed a dominant interaction of the 4A2 ground state of Cr3+ with the valence band, and a weaker interaction with the conduction band. The latter may occur only in the excited 2E and 4T2 states of Cr3+. It is proposed that when these two interactions are present, pairs of electrons and holes can be generated from excited Cr3+ in distorted sites undergoing local electric field produced by neighboring defects with opposite charges.

  19. Spin orbit splitting in the valence bands of ZrSxSe2−x: Angle resolved photoemission and density functional theory

    Highlights: ► We performed high resolution ARPES on 1T–ZrSxSe2−x. ► A characteristic splitting of the chalcogen p-derived VB along high symmetry directions was observed. ► The splitting size at the A point of the BZ is found to increase from 0.06 to 0.31 eV from ZrS2 towards ZrSe2. ► Electronic structure calculations based on the DFT were performed using the model of TB–MBJ. ► The calculations show that the splitting is due to SO coupling of the valence bands. -- Abstract: Angle-resolved photoelectron spectroscopy using synchrotron radiation has been performed on 1T–ZrSxSe2−x, where x varies from 0 to 2, in order to study the influence of the spin-orbit interaction in the valence bands. The crystals were grown by chemical vapour transport technique using Iodine as transport agent. A characteristic splitting of the chalcogen p-derived valence bands along high symmetry directions has been observed experimentally. The size of the splitting increases with the increase of the atomic number of the chalcogenide, e.g. at the A point of the Brillouin zone from 0.06 eV to 0.31 eV with an almost linear dependence with x, as progressing from ZrS2 towards ZrSe2, respectively. Electronic structure calculations based on the density functional theory have been performed using the model of Tran–Blaha [1] and the modified version of the exchange potential proposed by Becke and Johnson [2] (TB–MBJ) both with and without spin-orbit (SO) coupling. The calculations show that the splitting is mainly due to spin-orbit coupling and the degeneracy of the valance bands is lifted

  20. Type-II quantum wells with tensile-strained GaAsSb layers for interband cascade lasers with tailored valence band mixing

    Motyka, M.; Dyksik, M.; Ryczko, K.; Weih, R.; Dallner, M.; Höfling, S.; Kamp, M.; Sek, G.; Misiewicz, J.

    2016-03-01

    Optical properties of modified type II W-shaped quantum wells have been investigated with the aim to be utilized in interband cascade lasers. The results show that introducing a tensely strained GaAsSb layer, instead of a commonly used compressively strained GaInSb, allows employing the active transition involving valence band states with a significant admixture of the light holes. Theoretical predictions of multiband k.p theory have been experimentally verified by using photoluminescence and polarization dependent photoreflectance measurements. These results open a pathway for practical realization of mid-infrared lasing devices with uncommon polarization properties including, for instance, polarization-independent midinfrared light emitters.

  1. Dyadic Green's function study of band structures of dispersive photonic crystals

    We present here in terms of a dyadic Green's function (DGF) a general description of optical phenomena in photonic crystal (PC) structures, described particularly by frequency-dependent components, assuming that PC structures are decomposed into their relatively simple constituent parts via conductivity tensors. We demonstrate this approach by explicitly calculating the DGFs for electromagnetic waves propagating in the one- and two-dimensional dispersive PCs consisting of a periodic array of identical metallic quantum wells and a periodic square array of identical metallic quantum wires, each embedded in a three-dimensional dispersive medium. By means of the explicit analytic dispersion relations, which result from the frequency poles of the corresponding DGFs, we also calculate the band structures of these dispersive PCs by simple numerical means. Our analysis shows that the band structures calculated from our DGF approach conform well with those calculated from the traditional computational methods.

  2. Non-Fermi-liquid scattering rates and anomalous band dispersion in ferropnictides

    Fink, J.; Charnukha, A.; Rienks, E. D. L.; Liu, Z. H.; Thirupathaiah, S.; Avigo, I.; Roth, F.; Jeevan, H. S.; Gegenwart, P.; Roslova, M.; Morozov, I.; Wurmehl, S.; Bovensiepen, U.; Borisenko, S.; Vojta, M.; Büchner, B.

    2015-11-01

    Angle-resolved photoemission spectroscopy is used to study the band dispersion and the quasiparticle scattering rates in two ferropnictide systems. We find the scattering rate for any given band to depend linearly on energy but to be independent of the control parameter. We demonstrate that the linear energy dependence gives rise to a weakly dispersing band with a strong mass enhancement when the band maximum crosses the chemical potential. The resulting small effective Fermi energy favors a BCS [J. Bardeen et al., Phys. Rev. 108, 1175 (1957), 10.1103/PhysRev.108.1175] -Bose-Einstein [S. N. Bose, Z. Phys. 26, 178 (1924), 10.1007/BF01327326] crossover state in the superconducting phase.

  3. The observation of valence band change on resistive switching of epitaxial Pr0.7Ca0.3MnO3 film using removable liquid electrode

    Lee, Hong-Sub; Park, Hyung-Ho

    2015-12-01

    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 Pr0.7Ca0.3MnO3 (PCMO) (110) film of the perovskite manganite family for RS material, and an Nb-doped (0.7 at. %) SrTiO3 (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.

  4. Band dispersion of MgB sub 2 , graphite and diamond from resonant inelastic scattering

    Sokolov, A V; Leitch, S; Moewes, A; Kortus, J; Finkelstein, L D; Skorikov, N A; Xiao, C; Hirose, A

    2003-01-01

    The quantitative band mapping for MgB sub 2 , graphite and diamond are realized using resonant inelastic x-ray scattering (RIXS) measurements. RIXS shows distinct dispersive features when the excitation energy is tuned near B 1s and C 1s thresholds, which are assigned to the calculated energy bands using k sup->-momentum conservation. The agreement between experiment and theory suggests that electron-electron interactions are not important for MgB sub 2 , which behaves like a conventional metal and is well described by band theory.

  5. Spin orbit splitting in the valence bands of ZrS{sub x}Se{sub 2−x}: Angle resolved photoemission and density functional theory

    Moustafa, Mohamed, E-mail: moustafa@physik.hu-berlin.de [Institut für Physik, Humboldt Universität zu Berlin, Newtonstr. 15, D-12489 Berlin (Germany); Faculty of Engineering, Pharos University in Alexandria, Canal El Mahmoudia Str., Alexandria (Egypt); Ghafari, Aliakbar; Paulheim, Alexander; Janowitz, Christoph; Manzke, Recardo [Institut für Physik, Humboldt Universität zu Berlin, Newtonstr. 15, D-12489 Berlin (Germany)

    2013-08-15

    Highlights: ► We performed high resolution ARPES on 1T–ZrS{sub x}Se{sub 2−x}. ► A characteristic splitting of the chalcogen p-derived VB along high symmetry directions was observed. ► The splitting size at the A point of the BZ is found to increase from 0.06 to 0.31 eV from ZrS{sub 2} towards ZrSe{sub 2}. ► Electronic structure calculations based on the DFT were performed using the model of TB–MBJ. ► The calculations show that the splitting is due to SO coupling of the valence bands. -- Abstract: Angle-resolved photoelectron spectroscopy using synchrotron radiation has been performed on 1T–ZrS{sub x}Se{sub 2−x}, where x varies from 0 to 2, in order to study the influence of the spin-orbit interaction in the valence bands. The crystals were grown by chemical vapour transport technique using Iodine as transport agent. A characteristic splitting of the chalcogen p-derived valence bands along high symmetry directions has been observed experimentally. The size of the splitting increases with the increase of the atomic number of the chalcogenide, e.g. at the A point of the Brillouin zone from 0.06 eV to 0.31 eV with an almost linear dependence with x, as progressing from ZrS{sub 2} towards ZrSe{sub 2}, respectively. Electronic structure calculations based on the density functional theory have been performed using the model of Tran–Blaha [1] and the modified version of the exchange potential proposed by Becke and Johnson [2] (TB–MBJ) both with and without spin-orbit (SO) coupling. The calculations show that the splitting is mainly due to spin-orbit coupling and the degeneracy of the valance bands is lifted.

  6. Pressure effects on the intervalence-transfer band of salts of mixed-valence 1',1'''-disubstituted biferrocenium cations

    Sinha, U.; Lowery, M.D.; Ley, W.W.; Drickamer, H.G.; Hendrickson, D.N.

    1988-04-13

    The pressure dependence of the intervalence-transfer (IT) electronic absorption band has been determined for the mixed-valence biferrocenium and 1',1'''-diethylbiferrocenium cations intercalated into a clay and for the following eight microcrystalline compounds: biferrocenium triiodide (1); biferrocenium hexafluorophosphate (2); 1',1'''-diiodobiferrocenium triiodide (3); 1',1'''-diiodobiferrocenium dibromoiodate (4); 1',1'''-dibromobiferrocenium triiodide (5); 1',1'''-dichlorobiferrocenium triiodide hemiiodine (6); 1',1'''-diethylbiferrocenium triiodide (7); 1',1'''-di-n-butylbiferrocenium triiodide (8). Basically three different types of pressure dependencies of the energy of the IT band are seen. Compounds 3-5, which have a solid-state packing arrangement consisting of alternating stacks of cations and anions, exhibit one type of behavior. For these three compounds the IT band shifts blue initially with pressure, and above approx. 80 kbar there is the onset of a rather abrupt reversal where the IT band shifts red with increasing pressure.

  7. On the combined use of GW approximation and cumulant expansion in the calculations of quasiparticle spectra: The paradigm of Si valence bands

    Gumhalter, Branko; Kovač, Vjekoslav; Caruso, Fabio; Lambert, Henry; Giustino, Feliciano

    2016-07-01

    Since the earliest implementations of the various GW approximations and cumulant expansion in the calculations of quasiparticle propagators and spectra, several attempts have been made to combine the advantageous properties and results of these two theoretical approaches. While the GW-plus-cumulant approach has proven successful in interpreting photoemission spectroscopy data in solids, the formal connection between the two methods has not been investigated in detail. By introducing a general bijective integral representation of the cumulants, we can rigorously identify at which point these two approximations can be connected for the paradigmatic model of quasiparticle interaction with the dielectric response of the system that has been extensively exploited in recent interpretations of the satellite structures in photoelectron spectra. We establish a protocol for consistent practical implementation of the thus established GW +cumulant scheme and illustrate it by comprehensive state-of-the-art first-principles calculations of intrinsic angle-resolved photoemission spectra from Si valence bands.

  8. Giant optical anisotropy in R-plane GaN/AlGaN quantum wells caused by valence band mixing effect

    Chen, C.-N. [Department of Physics, Tamkang University, 151 Ying-chuan road, Tamsui, Taipei County, Taiwan 251, Taiwan (China)], E-mail: chen3018@ms76.hinet.net; Su, W.-L. [Department of Electronic Engineering, Lee-Ming Institute of Technology, Taishan, Taipei County, Taiwan 24305, Taiwan (China); Chiang, J.-C. [Department of Physics and Center for Nanoscience and Nanotechnology, National Sun Yat-Sen University, Kaohsiung, Taiwan (China)], E-mail: chiang@mail.phys.nsysu.edu.tw; Lo, Ikai; Wang, W.-T. [Department of Physics and Center for Nanoscience and Nanotechnology, National Sun Yat-Sen University, Kaohsiung, Taiwan (China); Lee, M.-E. [Department of Physics, National Kaohsiung Normal University, Yanchao Township, Kaohsiung Country, Taiwan (China)

    2008-03-03

    This study investigates the optical anisotropy spectrum in the R-plane (i.e., the [101-bar2]-oriented layer plane) of GaN/Al{sub 0.2}Ga{sub 0.8}N quantum wells of different widths. The optical matrix elements in the wurtzite quantum wells are calculated using the k.p finite difference scheme. The calculations show that the valence band mixing effect produces giant in-plane optical anisotropy in [101-bar2]-oriented GaN/Al{sub 0.2}Ga{sub 0.8}N quantum wells with a narrow width. The nature of the in-plane optical anisotropy is found to be dependent on the well width. Specifically, it is found that the anisotropy changes from x{sup '}-polarization to y{sup '}-polarization as the well width increases.

  9. Giant optical anisotropy in R-plane GaN/AlGaN quantum wells caused by valence band mixing effect

    This study investigates the optical anisotropy spectrum in the R-plane (i.e., the [101-bar2]-oriented layer plane) of GaN/Al0.2Ga0.8N quantum wells of different widths. The optical matrix elements in the wurtzite quantum wells are calculated using the k.p finite difference scheme. The calculations show that the valence band mixing effect produces giant in-plane optical anisotropy in [101-bar2]-oriented GaN/Al0.2Ga0.8N quantum wells with a narrow width. The nature of the in-plane optical anisotropy is found to be dependent on the well width. Specifically, it is found that the anisotropy changes from x'-polarization to y'-polarization as the well width increases

  10. Observation of monolayer valence band spin-orbit effect and induced quantum well states (QWS) in MoX2

    Alidoust, Nasser; Bian, Guang; Xu, Su-Yang; Sankar, Raman; Neupane, Madhab; Liu, Chang; Belopolski, Ilya; Qu, Dong-Xia; Denlinger, Jonathan D.; Chou, Fang-Cheng; Hasan, M. Zahid

    2013-01-01

    Transition metal dichalcogenides have attracted much attention recently due to their potential applications in spintronics and photonics as a result of the indirect to direct band gap transition and the emergence of the spin-valley coupling phenomenon upon moving from the bulk to monolayer limit. Here, we report high-resolution angle-resolved photoemission spectroscopy on MoSe2 (molybdenum diselenide) single crystals and monolayer films of MoS2 grown on Highly Ordered Pyrolytic Graphite subst...

  11. Measurement of valence-band offset at native oxide/BaSi{sub 2} interfaces by hard x-ray photoelectron spectroscopy

    Takabe, Ryota; Du, Weijie; Takeuchi, Hiroki; Toko, Kaoru [Institute of Applied Physics, University of Tsukuba, Tsukuba, Ibaraki 305-8573 (Japan); Ito, Keita [Institute of Applied Physics, University of Tsukuba, Tsukuba, Ibaraki 305-8573 (Japan); Japan Society for the Promotion of Science (JSPS), Chiyoda, Tokyo 102-0083 (Japan); Department of Electronic Engineering, Graduate School of Engineering, Tohoku University, Sendai 980-8579 (Japan); Ueda, Shigenori [Synchrotron X-ray Station at SPring-8, National Institute for Materials Science (NIMS), Hyogo 679-5148 (Japan); Quantum Beam Unit, NIMS, Tsukuba, Ibaraki 305-0047 (Japan); Kimura, Akio [Graduate School of Science, Hiroshima University, Higashi-hiroshima 739-8526 (Japan); Suemasu, Takashi [Institute of Applied Physics, University of Tsukuba, Tsukuba, Ibaraki 305-8573 (Japan); Japan Science and Technology Agency, CREST, Tokyo 102-0075 (Japan)

    2016-01-14

    Undoped n-type BaSi{sub 2} films were grown on Si(111) by molecular beam epitaxy, and the valence band (VB) offset at the interface between the BaSi{sub 2} and its native oxide was measured by hard x-ray photoelectron spectroscopy (HAXPES) at room temperature. HAXPES enabled us to investigate the electronic states of the buried BaSi{sub 2} layer non-destructively thanks to its large analysis depth. We performed the depth-analysis by varying the take-off angle (TOA) of photoelectrons as 15°, 30°, and 90° with respect to the sample surface and succeeded to obtain the VB spectra of the BaSi{sub 2} and the native oxide separately. The VB maximum was located at −1.0 eV from the Fermi energy for the BaSi{sub 2} and −4.9 eV for the native oxide. We found that the band bending did not occur near the native oxide/BaSi{sub 2} interface. This result was clarified by the fact that the core-level emission peaks did not shift regardless of TOA (i.e., analysis depth). Thus, the barrier height of the native oxide for the minority-carriers in the undoped n-BaSi{sub 2} (holes) was determined to be 3.9 eV. No band bending in the BaSi{sub 2} close to the interface also suggests that the large minority-carrier lifetime in undoped n-BaSi{sub 2} films capped with native oxide is attributed not to the band bending in the BaSi{sub 2}, which pushes away photogenerated minority carriers from the defective surface region, but to the decrease of defective states by the native oxide.

  12. Valence-band-mixing effects on the optical gain of GaAs/AlxGa1-xAs graded single quantum wells

    Full text: In the last few years the semiconductor lasers have been attractive for research because they are both physically very interesting and technologically important. This is especially true for quantum well lasers since, with the current technology of quantum wells, it is possible to control the range, depth, and arrangement of quantum mechanical potential wells, which can be useful to make very good lasers. In the last decade the importance of the quantum well laser has steadily grown until today, where it is preferred for most semiconductor laser applications. This growing popularity is because, in almost every aspect, the quantum well laser is somewhat better than the conventional one with bulk active layers. In this work, we have calculated the optical gain spectra in the unstrained graded GaAs/Al0.2Ga0.8As single quantum well laser as a function of the energy of the radiation and the interface width. The calculation of the electronic structure was done using the parabolic band model. The calculation of the valence band structure was done taking into account the effects of sub-band mixing between the heavy and light holes, as well as by using an effective Hamiltonian approach based on the k-vector · p-vector Luttinger-Kohn method. The optical gain was calculated using the density matrix approach, considering all sub-band transitions in the quantum well. We consider both the transversal electrical and the transversal magnetic light polarization. Our results show that the peak gain is sensitive to the width and the graded profile of the interfaces, and the gain spectrum is blue-shifted as a function of the interface width. (author)

  13. Measurement of valence-band offset at native oxide/BaSi2 interfaces by hard x-ray photoelectron spectroscopy

    Undoped n-type BaSi2 films were grown on Si(111) by molecular beam epitaxy, and the valence band (VB) offset at the interface between the BaSi2 and its native oxide was measured by hard x-ray photoelectron spectroscopy (HAXPES) at room temperature. HAXPES enabled us to investigate the electronic states of the buried BaSi2 layer non-destructively thanks to its large analysis depth. We performed the depth-analysis by varying the take-off angle (TOA) of photoelectrons as 15°, 30°, and 90° with respect to the sample surface and succeeded to obtain the VB spectra of the BaSi2 and the native oxide separately. The VB maximum was located at −1.0 eV from the Fermi energy for the BaSi2 and −4.9 eV for the native oxide. We found that the band bending did not occur near the native oxide/BaSi2 interface. This result was clarified by the fact that the core-level emission peaks did not shift regardless of TOA (i.e., analysis depth). Thus, the barrier height of the native oxide for the minority-carriers in the undoped n-BaSi2 (holes) was determined to be 3.9 eV. No band bending in the BaSi2 close to the interface also suggests that the large minority-carrier lifetime in undoped n-BaSi2 films capped with native oxide is attributed not to the band bending in the BaSi2, which pushes away photogenerated minority carriers from the defective surface region, but to the decrease of defective states by the native oxide

  14. Effects of weak nonlinearity on dispersion relations and frequency band-gaps of periodic structures

    Sorokin, Vladislav; Thomsen, Jon Juel

    2015-01-01

    The analysis of the behaviour of linear periodic structures can be traced back over 300 years, to Sir Isaac Newton, and still attracts much attention. An essential feature of periodic struc-tures is the presence of frequency band-gaps, i.e. frequency ranges in which waves cannot propagate....... Determination of band-gaps and the corresponding attenuation levels is an im-portant practical problem. Most existing analytical methods in the field are based on Floquet theory; e.g. this holds for the classical Hill’s method of infinite determinants, and the method of space-harmonics. However, application of...... accounted for. The present work deals with analytically predicting dynamic responses for nonlinear continuous elastic periodic structures. Specifically, the effects of weak nonlinearity on the dispersion re-lation and frequency band-gaps of a periodic Bernoulli-Euler beam performing bending os...

  15. Evaluation of valence band top and electron affinity of SiO2 and Si-based semiconductors using X-ray photoelectron spectroscopy

    Fujimura, Nobuyuki; Ohta, Akio; Makihara, Katsunori; Miyazaki, Seiichi

    2016-08-01

    An evaluation method for the energy level of the valence band (VB) top from the vacuum level (VL) for metals, dielectrics, and semiconductors from the results of X-ray photoelectron spectroscopy (XPS) is presented for the accurate determination of the energy band diagram for materials of interest. In this method, the VB top can be determined by the energy difference between the onset of VB signals and the cut-off energy for secondary photoelectrons by considering the X-ray excitation energy (hν). The energy level of the VB top for three kinds of Si-based materials (H-terminated Si, wet-cleaned 4H-SiC, and thermally grown SiO2) has been investigated by XPS under monochromatized Al Kα radiation (hν = 1486.6 eV). We have also demonstrated the determination of the electron affinity for the samples by this measurement technique in combination with the measured and reported energy bandgaps (E g).

  16. Valence Band Character of NiS2-xSex using 3p-3d Resonant ARPES

    Han, Garam; Kim, Yeongkwan; Koh, Yoonyoung; Kim, Beomyoung; Song, Dongjoon; Seo, Jungjin; Kyung, Wonshik; Lee, Kyungdong; Kim, Changyoung

    2013-03-01

    Understanding the strong correlated system is one of the most challenging tasks in condensed matter physics. Especially, the metal insulator transition (MIT) has been one of the major topics recent few decades. NiS2-xSex is known as one of famous material which has MIT. The cubic pyrite NiS2 is a charge-transfer (CT) insulator. NiS2 attracts particular interest as it easily forms a solid solution with NiSe2 (NiS2-xSex) which, while being isoelectronic and isostructural to NiS2, is nevertheless a good metal. MIT, induced by Se alloying, is observed at low temperature (T) for x =0.45. Perucchi and his collaborators revealed closed relation between MIT and band width through comparison of infrared spectroscopy result and LDA calculation. However, it was only an indirect observation, and is inconsistent with recent proposal that NiS2 is not a CT insulator but an insulator due to the bonding-antibonding splitting in the S - S (Se - Se) dimers. To reveal the true mechanism in the MIT in NiS2-xSex, resonant photoemission experiment is essential. According to competing theories (CT insulator and insulator due to bonding-antibonding splitting), it is expected that the character of the main band that is responsible for the MIT should be different. Therefore, we performed 3p->3d resonant ARPES for various Se dopings (x =0.43; insulator, x =0.5, 0.7, 2.0; metal) and observed a significant change between on- and off-resonances near the MIT. Our experimental result supports that the origin of MIT in NiS2-xSex is the CT theory rather than the dimer theory.

  17. Changes in the valence band structure of as-grown InN(0001)-2 x 2 surfaces upon exposure to oxygen and water

    Eisenhardt, Anja; Reiss, Stephanie; Himmerlich, Marcel; Schaefer, Juergen A.; Krischok, Stefan [Institute of Physics and Institute of Micro- and Nanotechnologies, TU Ilmenau, P.O. Box 100565, 98684 Ilmenau (Germany)

    2010-05-15

    We investigated the surface chemistry and valence band (VB) structure of as-grown thin InN(0001)-2 x 2 films as well as their change upon the exposure to oxygen and water. The InN films were grown by plasma-assisted molecular beam epitaxy (PAMBE) and in situ characterized by reflection high electron energy diffraction (RHEED) and photoelectron spectroscopy (UPS, XPS). The oxygen and water exposure was directly performed on the as-grown, contamination-free InN surfaces at room temperature and leads to changes in the chemical surface states as well as the electronic properties. For 2 x 2 reconstructed InN surfaces one observes directly after growth a surface state at the Fermi-edge which decreases continuously with oxygen and water exposure. Furthermore, two oxygen related electronic states develop in the VB at binding energies at around 5 and 10 eV. For water exposure a third weak state around 8 eV is additionally observed. The impact of oxygen and water on the work function {phi} as well as the variation of surface band bending was investigated. In both cases for initially 2 x 2 reconstructed surfaces a reduction in the downward band bending is found, while {phi} increases in the case of oxygen exposure but in the case of interaction with water a reduced work function is observed. The oxygen uptake rates reveal a higher reactivity of water with InN surfaces compared to oxygen. Furthermore, during oxidation and water exposure different chemical oxygen bonds are formed, but a direct assignment to In-O or N-O bonds is difficult due to changes in the In3d and N1s XPS core level peak shape. (Abstract Copyright [2010], Wiley Periodicals, Inc.)

  18. Recovery distances of nestling Bald Eagles banded in Florida and implications for natal dispersal and philopatry

    Wood, Petra B.

    2009-01-01

    I used band recovery data to examine distances between banding and recovery locations for 154 nestling Florida Bald Eagles and discuss the implications for understanding natal dispersal and philopatry in this species. Band recoveries occurred in 23 U.S. states and five Canadian provinces between 1931–2005. Recovery distance from the natal nest averaged longer for the youngest age classes (ANOVA: F  =  3.59; df  =  5, 153; P  =  0.005), for individuals banded in earlier decades (F  =  1.94; df  =  5, 153; P  =  0.093), and for the months of May through October (F  =  3.10; df  =  12, 153; P< 0.001). Of 35 individuals classed as mature (≥3.9 yr old when recovered; range 3.9–36.5 yr), 31 were located within Florida, which suggested a strong degree of philopatry to the natal state. Among 21 mature eagles of known sex with known banding and recovery locations in Florida, females, particularly younger birds, had longer recovery distances (N  =  9, mean  =  93 km, SE  =  22.4) than did males (N  =  12, mean  =  31 km, SE  =  5.3; t  =  2.67, df  =  19, P  =  0.026). The records examined here suggest a high degree of philopatry and relatively short natal dispersal distances, particularly in male Bald Eagles.

  19. Experimental realisation of a double-core dispersion-compensating optical fibre for S-band optical communications

    Experimental realisation of a double-core optical fibre having a dispersion of -1750 ps km-1 nm-1 at a wavelength of 1470 nm is reported. This is the highest negative dispersion ever reported in the S-band (1450 nm to 1530 nm). The double-core optical fibre is characterised in terms of geometrical parameters, attenuation measurement, MFD measurement, bend loss measurement, etc. This work will be useful for the S-band optical fibre communication. (fibre optics)

  20. Valence band structure of the ZnO(1-bar 0-bar 1-bar -bar 0) surface studied by angle-resolved photoemission spectroscopy

    The electronic band structure of the ZnO(1-bar 0-bar 1-bar -bar 0) surface has been studied by angle-resolved photoemission spectroscopy utilizing synchrotron radiation. Photon-energy-dependent measurements and K- and O2-adsorption studies revealed that the O 2p dangling-bond state exists at 3.7eV below the Fermi level at the Γ-bar point. Polarization-dependent measurements show that the state has dominant contribution of the O 2px orbital (x is parallel to the (1-bar 2-bar -bar 1-bar 0) direction) at the Γ-bar point. It is found that the O 2p dangling-bond band lies within the projected bulk bands along the ΓX-bar -bar and-bar ΓX'-bar axes in the surface Brillouin zone. This result settles a controversial issue on the energetic position of the O 2p dangling-bond band, which has been in dispute among theoretical studies. The dispersion widths are found to be 0.8 and 0.5eV along the ΓX-bar -bar and-bar ΓX'-bar directions, respectively

  1. Magnetic response of split-ring resonator metamaterials: From effective medium dispersion to photonic band gaps

    Sangeeta Chakrabarti; S Anantha Ramakrishna

    2012-03-01

    On systematically investigating the electromagnetic response of periodic split-ring resonator (SRR) metamaterials as a function of the size-to-wavelength (/) ratio, we find that the stop bands due to the geometric resonances of the SRR weaken with increasing (/) ratio, and are eventually replaced by stop bands due to Bragg scattering. Our study traces the behaviour of SRR-based metamaterials as the resonance frequency increases and the wavelength of the radiation finally becomes comparable to the size of the unit cell of the metamaterial. In the intermediate stages, the dispersion of the SRR metamaterial can still be described as due to a localized magnetic resonances while Bragg scattering finally becomes the dominant phenomenon as / ∼ 1/2.

  2. Inverse dispersion method for calculation of complex photonic band diagram and PT symmetry

    Rybin, Mikhail V.; Limonov, Mikhail F.

    2016-04-01

    We suggest an inverse dispersion method for calculating a photonic band diagram for materials with arbitrary frequency-dependent dielectric functions. The method is able to calculate the complex wave vector for a given frequency by solving the eigenvalue problem with a non-Hermitian operator. The analogy with PT -symmetric Hamiltonians reveals that the operator corresponds to the momentum as a physical quantity, and the singularities at the band edges are related to the branch points and responses for the features on the band edges. The method is realized using a plane wave expansion technique for a two-dimensional periodic structure in the case of TE and TM polarizations. We illustrate the applicability of the method by the calculation of the photonic band diagrams of an infinite two-dimensional square lattice composed of dielectric cylinders using the measured frequency-dependent dielectric functions of different materials (amorphous hydrogenated carbon, silicon, and chalcogenide glass). We show that the method allows one to distinguish unambiguously between Bragg and Mie gaps in the spectra.

  3. Core-level and valence band photoemission study of La1-xSrxMnO3 perovskite oxide powders synthesized by mechanically and thermally activated solid-state reaction

    High-resolution core-level and valence band x-ray photoemission spectroscopy measurements were performed on La1-xSrxMnO3 perovskite oxide powders synthesized for applications in solid-oxide fuel cells by high-temperature solid-state reaction (x = 0.3 and 0.19) and by room-temperature mechanical activation of the precursors (x = 0.3). A structure in the valence band at about 1 eV below the Fermi level was clearly observed and assigned to the emission from the Mn 3d-derived eg1↑ states, thereby allowing the extraction of information about correlation effects in this type of material. Both the core-level and valence band spectral features were found to be independent of the choice of synthesis route. This finding indicates that mechanical activation, due to its lower synthesis temperature, can represent a valid alternative method of synthesis allowing a better control of the microstructure. (author)

  4. Spectral properties of quasi-one-dimensional conductors with a finite transverse band dispersion

    Losic, Z Bonacic; Zupanovic, P [Department of Physics, Faculty of Natural Sciences, Mathematics and Kinesiology, University of Split, Teslina 12, 21000 Split (Croatia); Bjelis, A [Department of Physics, Faculty of Science, University of Zagreb, POB 162, 10001 Zagreb (Croatia)], E-mail: agicz@pmfst.hr, E-mail: bjelis@phy.hr

    2008-08-13

    We determine the one-particle spectral function and the corresponding derived quantities for the conducting chain lattice with finite inter-chain hopping t{sub perpendicular} and three-dimensional long-range Coulomb electron-electron interaction. The standard G{sub 0}W{sub 0} approximation is used. It is shown that, due to the optical character of the anisotropic plasmon dispersion caused by the finite t{sub perpendicular}, a low energy quasi-particle {delta}-peak appears in the spectral function in addition to the hump present at energies of the order of the plasmon energy. Particular attention is devoted to the continuous crossover from the non-Fermi liquid regime to the Fermi liquid regime with increasing t{sub perpendicular}. It is shown that the spectral weight of the hump transfers to the quasi-particle as the optical gap in the plasmon dispersion increases together with t{sub perpendicular}, with the quasi-particle residuum Z behaving like -ln t{sub perpendicular}){sup -1} in the limit t{sub perpendicular} {yields}0. Our approach is appropriate for the wide range of energy scales given by the plasmon energy and the width of the conduction band, and is complementary to the Luttinger liquid techniques that are limited to the low energy regime close to the Fermi surface.

  5. Spectral properties of quasi-one-dimensional conductors with a finite transverse band dispersion

    We determine the one-particle spectral function and the corresponding derived quantities for the conducting chain lattice with finite inter-chain hopping tperpendicular and three-dimensional long-range Coulomb electron-electron interaction. The standard G0W0 approximation is used. It is shown that, due to the optical character of the anisotropic plasmon dispersion caused by the finite tperpendicular, a low energy quasi-particle δ-peak appears in the spectral function in addition to the hump present at energies of the order of the plasmon energy. Particular attention is devoted to the continuous crossover from the non-Fermi liquid regime to the Fermi liquid regime with increasing tperpendicular. It is shown that the spectral weight of the hump transfers to the quasi-particle as the optical gap in the plasmon dispersion increases together with tperpendicular, with the quasi-particle residuum Z behaving like -ln tperpendicular)-1 in the limit tperpendicular →0. Our approach is appropriate for the wide range of energy scales given by the plasmon energy and the width of the conduction band, and is complementary to the Luttinger liquid techniques that are limited to the low energy regime close to the Fermi surface

  6. High Valence, Normal Valence and Unknown Valence

    Morsing, Thorbjørn Juul

    Because of the diverse nature of this thesis, each of the six chapters are briey described individually. Chapter 1 details the synthesis and characterisation of a rare example of a ferromagnetically coupled chromium(III) dimer (Ph4P)4[(SCN)4Cr(OH)2Cr(NCS)4] 2 NCCH3. The compound has been characte......Because of the diverse nature of this thesis, each of the six chapters are briey described individually. Chapter 1 details the synthesis and characterisation of a rare example of a ferromagnetically coupled chromium(III) dimer (Ph4P)4[(SCN)4Cr(OH)2Cr(NCS)4] 2 NCCH3. The compound has been...... the serendipitous synthesis of the nitrido-bridged [Rh(en)3]2- [(CN)5MnNMn(CN)5]. The complex anion have previously been studied in the form of the mixed Rb4Na2-salt. In this earlier study, the nitrido-bridge was found to be asymmetrical with the axial ligands in an eclipsed formation. The complex was...... described as a mixed valence MnII/MnV system. This is not the case for the present system where the bridge is symmetrical, slightly bent and the axial ligands are in a staggered conformation. XANES measurements along with DFT calculations suggest that the Rb4Na2-salt is indeed best described as Mn...

  7. Valence and conduction band offsets at low-k a-SiO{sub x}C{sub y}:H/a-SiC{sub x}N{sub y}:H interfaces

    King, Sean W., E-mail: sean.king@intel.com; Brockman, Justin; French, Marc; Jaehnig, Milt; Kuhn, Markus [Logic Technology Development, Intel Corporation, Hillsboro, Oregon 97124 (United States); French, Benjamin [Ocotillo Materials Laboratory, Intel Corporation, Chandler, Arizona 85248 (United States)

    2014-09-21

    In order to understand the fundamental electrical leakage and reliability failure mechanisms in nano-electronic low-k dielectric/metal interconnect structures, we have utilized x-ray photoelectron spectroscopy and reflection electron energy loss spectroscopy to determine the valence and conduction band offsets present at interfaces between non-porous and porous low-k a-SiO{sub x}C{sub y}:H interlayer dielectrics and a-SiC{sub x}N{sub y}:H metal capping layers. The valence band offset for such interfaces was determined to be 2.7±0.2 eV and weakly dependent on the a-SiOC:H porosity. The corresponding conduction band offset was determined to be 2.1±0.2 eV. The large band offsets indicate that intra metal layer leakage is likely dominated by defects and trap states in the a-SiOC:H and a-SiCN:H dielectrics.

  8. Effects of weak nonlinearity on the dispersion relation and frequency band-gaps of a periodic Bernoulli–Euler beam

    Sorokin, Vladislav S.; Thomsen, Jon Juel

    2016-01-01

    The paper deals with analytically predicting the effects of weak nonlinearity on the dispersion relation and frequency band-gaps of a periodic Bernoulli– Euler beam performing bending oscillations. Two cases are considered: (i) large transverse deflections, where nonlinear (true) curvature, nonli...

  9. Π Band Dispersion along Conjugated Organic Nanowires Synthesized on a Metal Oxide Semiconductor

    2016-01-01

    Surface-confined dehalogenation reactions are versatile bottom-up approaches for the synthesis of carbon-based nanostructures with predefined chemical properties. However, for devices generally requiring low-conductivity substrates, potential applications are so far severely hampered by the necessity of a metallic surface to catalyze the reactions. In this work we report the synthesis of ordered arrays of poly(p-phenylene) chains on the surface of semiconducting TiO2(110) via a dehalogenative homocoupling of 4,4″-dibromoterphenyl precursors. The supramolecular phase is clearly distinguished from the polymeric one using low-energy electron diffraction and scanning tunneling microscopy as the substrate temperature used for deposition is varied. X-ray photoelectron spectroscopy of C 1s and Br 3d core levels traces the temperature of the onset of dehalogenation to around 475 K. Moreover, angle-resolved photoemission spectroscopy and tight-binding calculations identify a highly dispersive band characteristic of a substantial overlap between the precursor’s π states along the polymer, considered as the fingerprint of a successful polymerization. Thus, these results establish the first spectroscopic evidence that atomically precise carbon-based nanostructures can readily be synthesized on top of a transition-metal oxide surface, opening the prospect for the bottom-up production of novel molecule–semiconductor devices. PMID:27115554

  10. Π Band Dispersion along Conjugated Organic Nanowires Synthesized on a Metal Oxide Semiconductor.

    Vasseur, Guillaume; Abadia, Mikel; Miccio, Luis A; Brede, Jens; Garcia-Lekue, Aran; de Oteyza, Dimas G; Rogero, Celia; Lobo-Checa, Jorge; Ortega, J Enrique

    2016-05-01

    Surface-confined dehalogenation reactions are versatile bottom-up approaches for the synthesis of carbon-based nanostructures with predefined chemical properties. However, for devices generally requiring low-conductivity substrates, potential applications are so far severely hampered by the necessity of a metallic surface to catalyze the reactions. In this work we report the synthesis of ordered arrays of poly(p-phenylene) chains on the surface of semiconducting TiO2(110) via a dehalogenative homocoupling of 4,4″-dibromoterphenyl precursors. The supramolecular phase is clearly distinguished from the polymeric one using low-energy electron diffraction and scanning tunneling microscopy as the substrate temperature used for deposition is varied. X-ray photoelectron spectroscopy of C 1s and Br 3d core levels traces the temperature of the onset of dehalogenation to around 475 K. Moreover, angle-resolved photoemission spectroscopy and tight-binding calculations identify a highly dispersive band characteristic of a substantial overlap between the precursor's π states along the polymer, considered as the fingerprint of a successful polymerization. Thus, these results establish the first spectroscopic evidence that atomically precise carbon-based nanostructures can readily be synthesized on top of a transition-metal oxide surface, opening the prospect for the bottom-up production of novel molecule-semiconductor devices. PMID:27115554

  11. Analysis of band structure, transmission properties, and dispersion behavior of THz wave in one-dimensional parabolic plasma photonic crystal

    The photonic band gap of obliquely incident terahertz electromagnetic waves in a one-dimensional plasma photonic crystal is studied. The periodic structure consists of lossless dielectric and inhomogeneous plasma with a parabolic density profile. The dispersion relation and the THz wave transmittance are analyzed based on the electromagnetic equations and transfer matrix method. The dependence of effective plasma frequency and photonic band gap characteristics on dielectric and plasma thickness, plasma density, and incident angle are discussed in detail. A theoretical calculation for effective plasma frequency is presented and compared with numerical results. Results of these two methods are in good agreement

  12. Analysis of band structure, transmission properties, and dispersion behavior of THz wave in one-dimensional parabolic plasma photonic crystal

    Askari, Nasim; Eslami, Esmaeil, E-mail: eeslami@iust.ac.ir [Department of Physics, Iran University of Science & Technology, Narmak, Tehran 16846-13114 (Iran, Islamic Republic of); Mirzaie, Reza [Department of Physics, Shahid Beheshti University, G. C., Evin, Tehran 1983969411 (Iran, Islamic Republic of)

    2015-11-15

    The photonic band gap of obliquely incident terahertz electromagnetic waves in a one-dimensional plasma photonic crystal is studied. The periodic structure consists of lossless dielectric and inhomogeneous plasma with a parabolic density profile. The dispersion relation and the THz wave transmittance are analyzed based on the electromagnetic equations and transfer matrix method. The dependence of effective plasma frequency and photonic band gap characteristics on dielectric and plasma thickness, plasma density, and incident angle are discussed in detail. A theoretical calculation for effective plasma frequency is presented and compared with numerical results. Results of these two methods are in good agreement.

  13. 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

    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.

  14. Fivefold Symmetric Photonic Quasi-Crystal Fiber for Dispersion Compensation from S- to L-Band and Optimized at 1.55 μm

    Sivacoumar Rajalingam

    2015-01-01

    Full Text Available A highly dispersive dual core quasi-periodic photonic crystal fiber is proposed for chromatic dispersion compensation. The dispersion for the dual concentric core fiber is optimized to compensate the chromatic dispersion with a high negative dispersion, accomplishing the communication bandwidth from S-band (1460 nm to L-band (1625 nm. By precise control of structural parameter we have achieved a maximum dispersion of −18,838 ps/nm-km with the phase matching wavelength centred around 1.55 μm. We also numerically investigate the influence of structural parameter and doping effects and its response on peak dispersion parameter.

  15. Levels of valence

    VeraShuman

    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.

  16. Dispersal of G-band bright points at different longitudinal magnetic field strengths

    Yunfei, Yang; Song, Feng; Hui, Deng; Feng, Wang; Jiaben, Lin

    2015-01-01

    G-band bright points (GBPs) are thought to be the foot-points of magnetic flux tubes. The aim of this paper is to investigate the relation between the diffusion regimes of GBPs and the associated longitudinal magnetic field strengths. Two high resolution observations of different magnetized environments were acquired with the Hinode/Solar Optical Telescope. Each observation was recorded simultaneously with G-band filtergrams and Narrow-band Filter Imager (NFI) Stokes I and V images. GBPs are identified and tracked automatically, and then categorized into several groups by their longitudinal magnetic field strengths, which are extracted from the calibrated NFI magnetograms using a point-by-point method. The Lagrangian approach and the distribution of diffusion indices approach are adopted separately to explore the diffusion regime of GBPs for each group. It is found that the values of diffusion index and diffusion coefficient both decrease exponentially with the increasing longitudinal magnetic field strengths...

  17. [Induction of emotional states during oral reading of texts with different emotional valence and EEG power dynamics in frequency bands beta2 and gamma].

    Dan'ko, S G; Gracheva, L V; Boĭtsova, Iu A; Solov'eva, M L

    2011-01-01

    EEG power in frequency bands beta2 (18.5-29.5 Hz) and low gamma (30-40 Hz) was compared for situations while reading aloud with the technique "self-regulative utterance" texts as follow: a text with neutral emotional-semantic dominant; literary texts with either a positive or a negative emotional-semantic dominant; personal texts--recollections with similar dominants. Two groups of healthy subjects participated--a group of actor students (N=22) and a group of non-actor students (N=23). EEG power values in the states of emotiogenic texts reading are reproducibly differed with statistical significance from those in the state of reading ofa non-emotiogenic text. States of reading emotionally-positive texts are characterized by increases of EEG power in these bands, while those for emotionally negative texts--by decreases if compared with the state of emotionally neutral reading. PMID:22117457

  18. Energy-expending behaviour in frightened caribou when dispersed singly or in small bands

    Otto Blehr

    1997-01-01

    The behaviour of single, and small bands of caribou (Rangifer tarandus groenlandicus) when confronted by humans was compared with the energy—saving behaviour zoologists have ascribed to caribou in encounters with non-hunting wolves (Canis lupus). When confronted by me, or upon getting my scent, caribou ran away on all occasions. Their flight was occasionally interrupted by short stops to look back in my direction, but would continue on all occasions until they were out of sight. This be...

  19. Analysis of photonic band gap in dispersive properties of tunable three-dimensional photonic crystals doped by magnetized plasma

    In this paper, the magnetooptical effects in dispersive properties for two types of three-dimensional magnetized plasma photonic crystals (MPPCs) containing homogeneous dielectric and magnetized plasma with diamond lattices are theoretically investigated for electromagnetic (EM) wave based on plane wave expansion (PWE) method, as incidence EM wave vector is parallel to the external magnetic field. The equations for two types of MPPCs with diamond lattices (dielectric spheres immersed in magnetized plasma background or vice versa) are theoretically deduced. The influences of dielectric constant, plasma collision frequency, filling factor, the external magnetic field, and plasma frequency on the dispersive properties for both types of structures are studied in detail, respectively, and some corresponding physical explanations are also given. From the numerical results, it has been shown that the photonic band gaps (PBGs) for both types of MPPCs can be manipulated by plasma frequency, filling factor, the external magnetic field, and the relative dielectric constant of dielectric, respectively. Especially, the external magnetic field can enlarge the PBG for type-2 structure (plasma spheres immersed in dielectric background). However, the plasma collision frequency has no effect on the dispersive properties of two types of three-dimensional MPPCs. The locations of flatbands regions for both types of structures cannot be tuned by any parameters except for plasma frequency and the external magnetic field. The analytical results may be informative and of technical use to design the MPPCs devices.

  20. Ultraflattened high negative chromatic dispersion over O+E+S+C+L+U bands of a microstructured optical fiber

    Mahmud, Russel Reza; Razzak, S. M. Abdur; Hasan, Md. Imran; Hasanuzzaman, G. K. M.

    2015-09-01

    This paper presents a large negative flattened dispersion with high birefringence for a very wide wavelength range by designing a new high index lead silicate (SF57) soft glass equiangular decagonal spiral microstructured optical fiber (DS-MOF). The bandwidth supports the second and third windows covering the O+E+S+C+L+U bands in the infrared region. The guiding properties of the DS-MOF are investigated by the finite-element method with a perfectly matched layer boundary. The proposed design is a suitable candidate for the application of residual dispersion compensation with maintaining polarization characteristics since it offers a high negative flattened dispersion of -(453±7) psṡnm-1 km-1 with a high birefringence of the order 10-2 for the wide wavelength range of 1.15 to 1.75 μm. The DS-MOF has some circular air holes that make the fabrication process simple. In addition, the effects of changing the structural parameters by up to ±4% are also analyzed to ensure the accuracy during the fabrication process.

  1. Optical evidence of strong coupling between valence-band holes and d-localized spins in Zn.sub.1-x./sub.Mn.sub.x./sub.O

    Sokolov, V.I.; Druzhinin, A.V.; Gruzdev, N.B.; Dejneka, Alexandr; Churpita, Olexandr; Hubička, Zdeněk; Jastrabík, Lubomír; Trepakov, Vladimír

    2010-01-01

    Roč. 81, č. 15 (2010), 153104/1-153104/4. ISSN 1098-0121 R&D Projects: GA ČR GC202/09/J017; GA AV ČR KJB100100703; GA AV ČR KAN301370701; GA MŠk(CZ) 1M06002 Institutional research plan: CEZ:AV0Z10100522 Keywords : Zn 1-x Mn x O thin films * absorption edge * localized Zhang-Rice-type state into the band gap Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.772, year: 2010

  2. Energy-expending behaviour in frightened caribou when dispersed singly or in small bands

    Otto Blehr

    1997-04-01

    Full Text Available The behaviour of single, and small bands of caribou (Rangifer tarandus groenlandicus when confronted by humans was compared with the energy—saving behaviour zoologists have ascribed to caribou in encounters with non-hunting wolves (Canis lupus. When confronted by me, or upon getting my scent, caribou ran away on all occasions. Their flight was occasionally interrupted by short stops to look back in my direction, but would continue on all occasions until they were out of sight. This behaviour is inconsistent with the one ascribed to caribou by zoologists when the intruder is a wolf instead of a human. In their view, the caribou stop their flight soon after the wolf gives up the chase, and accordingly save energy owing to their ability to distinguish between hunting and non-hunting wolves. However, small bands of caribou, as well as single animals, have never been observed to behave in this manner. On the contrary, the behaviour of caribou in such encounters is known to follow the same pattern as in their encounters with humans. Energy—saving behaviour is, however, sometimes observed when caribou become inquisitive about something in their surroundings. They will then readily approach as well as try to get down-wind of the object. When the object does not induce fear, it may simply be ignored, or charged before the caribou calm down. The effect of this "confirming behaviour" is that energy which would otherwise have been spent in needless flights from non-predators is saved.

  3. Weakly nonlinear dispersion and stop-band effects for periodic structures

    Sorokin, Vladislav; Thomsen, Jon Juel

    frequency band-gaps, i.e. frequency ranges in which elastic waves cannot propagate. Most existing analytical methods in the field are based on Floquet theory [1]; e.g. this holds for the classical Hill’s method of infinite determinants [1,2], and themethod of space-harmonics [3]. However, application of...... these methods for studying nonlinear problems isimpossible or cumbersome, since Floquet theory is applicable only for linear systems. Thus the nonlinear effects for periodic structures are not yet fully uncovered, while at the same time applications may demand effects of nonlinearity on structural...... response to be accounted for.The paper deals with analytically predicting dynamic response for nonlinear elastic structures with a continuous periodic variation in structural properties. Specifically, for a Bernoulli-Euler beam with aspatially continuous modulation of structural properties in the axial...

  4. Experiment of C-Band Wavelength Conversion in a Silicon Waveguide Pumped by Dispersed Femtosecond Laser Pulse

    GAO Shi-Ming; TIEN En-Kuang; SONG Qi; HUANG Yue-Wang; Salih Kagan KALYONCU

    2010-01-01

    @@ We experimentally demonstrate the C-band wavelength conversion using four-wave mixing in a 17-mm-long silicon-on-insulator waveguide pumped by a dispersed mode-locked femtosecond laser pulse.The idler can be observed with an incident average pump power lower than 4 dBm,and about 35 nm of conversion bandwidth from 1530 nm to 1565 nm js measured by using a 1550-nm pump wavelength.The pulse-pumped efficiency is demonstrated to be higher,by more than 22 dB,than the ew-pumped efficiency.The conversion efficiency variations with respect to the pump and signal powers are also investigated.

  5. Depolarisation of light scattered by disperse systems of low-dimensional potassium polytitanate nanoparticles in the fundamental absorption band

    The results of experimental studies of depolarising properties of disperse systems on the basis of potassium polytitanate nanoplatelets and nanoribbons in the visible and near-UV spectral regions are presented. It is shown that in the fundamental absorption band of the nanoparticle material the increase in the depolarisation factor takes place for the radiation scattered perpendicularly to the direction of the probing beam. For nanoribbons a pronounced peak of depolarisation is observed, which is caused by the essential anisotropy of the particles shape and the peculiarities of the behaviour of the material dielectric function. The empirical data are compared with the theoretical results for 'nanodiscs' and 'nanoneedles' with the model dielectric function, corresponding to that obtained from optical constants of the titanium dioxide dielectric function. (laser biophotonics)

  6. Analysis of dispersion and attenuation of surface waves in poroelastic media in the exploration-seismic frequency band

    Zhang, Y.; Xu, Y.; Xia, J.

    2011-01-01

    We analyse dispersion and attenuation of surface waves at free surfaces of possible vacuum/poroelastic media: permeable-'open pore', impermeable-'closed pore' and partially permeable boundaries, which have not been previously reported in detail by researchers, under different surface-permeable, viscous-damping, elastic and fluid-flowing conditions. Our discussion is focused on their characteristics in the exploration-seismic frequency band (a few through 200 Hz) for near-surface applications. We find two surface-wave modes exist, R1 waves for all conditions, and R2 waves for closed-pore and partially permeable conditions. For R1 waves, velocities disperse most under partially permeable conditions and least under the open-pore condition. High-coupling damping coefficients move the main dispersion frequency range to high frequencies. There is an f1 frequency dependence as a constant-Q model for attenuation at high frequencies. R1 waves for the open pore are most sensitive to elastic modulus variation, but least sensitive to tortuosities variation. R1 waves for partially permeable surface radiate as non-physical waves (Im(k) waves, velocities are slightly lower than the bulk slow P2 waves. At low frequencies, both velocity and attenuation are diffusive of f1/2 frequency dependence, as P2 waves. It is found that for partially permeable surfaces, the attenuation displays -f1 frequency dependence as frequency increasing. High surface permeability, low-coupling damping coefficients, low Poisson's ratios, and low tortuosities increase the slope of the -f1 dependence. When the attenuation coefficients reach 0, R2 waves for partially permeable surface begin to radiate as non-physical waves. ?? 2011 The Authors Geophysical Journal International ?? 2011 RAS.

  7. Coupled valence bond theory

    Havenith, R.W.A.

    2005-01-01

    In this Letter, the formulation and implementation of a parallel response property code for non-orthogonal, valence bond wave-functions are described. Test calculations on benzene and cyclobutadiene show that the polarisability and magnetisability tensors obtained using valence bond theory are compa

  8. Band dispersions of the π-bonded-chain reconstruction of Si(111)3x1-Li: A critical evaluation of theory and experiment

    The surface-state band-structure of the three-domain Si(111)3x1-Li reconstruction has been determined using angle-resolved photoemission. Experimental band dispersions are compared to theoretical calculations for the extended Pandey model and the Seiwatz model. Even though the extended Pandey model is favored on the basis of scanning tunneling microscopy and total-energy considerations, the calculated surface states are inconsistent with experiment. The calculated states for the Seiwatz model are consistent with the experimental dispersion along the main symmetry direction (bar Γ bar A) but serious discrepancies exist in other parts of the Brillouin zone. The disparity between the density-functional-theory calculations and experiment indicate that exchange and correlation in π-bonded Si chains may need to be analyzed beyond the mean-field band-structure approach. copyright 1996 The American Physical Society

  9. Electronic band structure of beryllium oxide

    Sashin, V A; Kheifets, A S; Ford, M J

    2003-01-01

    The energy-momentum resolved valence band structure of beryllium oxide has been measured by electron momentum spectroscopy (EMS). Band dispersions, bandwidths and intervalence bandgap, electron momentum density (EMD) and density of occupied states have been extracted from the EMS data. The experimental results are compared with band structure calculations performed within the full potential linear muffin-tin orbital approximation. Our experimental bandwidths of 2.1 +- 0.2 and 4.8 +- 0.3 eV for the oxygen s and p bands, respectively, are in accord with theoretical predictions, as is the s-band EMD after background subtraction. Contrary to the calculations, however, the measured p-band EMD shows large intensity at the GAMMA point. The measured full valence bandwidth of 19.4 +- 0.3 eV is at least 1.4 eV larger than the theory. The experiment also finds a significantly higher value for the p-to-s-band EMD ratio in a broad momentum range compared to the theory.

  10. Strong Energy-momentum Dispersion of Phonon Dressed Carriers in the Lightly Doped Band Insulator SrTiO3

    Meevasana, Warawat

    2010-05-26

    Much progress has been made recently in the study of the effects of electron-phonon (el-ph) coupling in doped insulators using angle resolved photoemission (ARPES), yielding evidence for the dominant role of el-ph interactions in underdoped cuprates. As these studies have been limited to doped Mott insulators, the important question arises how this compares with doped band insulators where similar el-ph couplings should be at work. The archetypical case is the perovskite SrTiO{sub 3} (STO), well known for its giant dielectric constant of 10000 at low temperature, exceeding that of La{sub 2}CuO{sub 4} by a factor of 500. Based on this fact, it has been suggested that doped STO should be the archetypical bipolaron superconductor. Here we report an ARPES study from high-quality surfaces of lightly doped SrTiO{sub 3}. Comparing to lightly doped Mott insulators, we find the signatures of only moderate electron-phonon coupling: a dispersion anomaly associated with the low frequency optical phonon with a {lambda}{prime} {approx} 0.3 and an overall bandwidth renormalization suggesting an overall {lambda}{prime} {approx} 0.7 coming from the higher frequency phonons. Further, we find no clear signatures of the large pseudogap or small polaron phenomena. These findings demonstrate that a large dielectric constant itself is not a good indicator of el-ph coupling and highlight the unusually strong effects of the el-ph coupling in doped Mott insulators.

  11. Valency and molecular structure

    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

  12. Analytic Solution for In-Plane Valence Subbands of Strained SiGe Superlattice

    LU Yan-Wu(吕燕伍); SUN Gregory

    2003-01-01

    Effective mass theory is used to calculate the in-plane valence subbands of strained SiGe superlattice within the 6 × 6 Luttinger model and under a correct boundary condition. The envelope wavefunctions are given analytically as a linear combination of bulk wavefunctions. The boundary conditions imposed on the envelope functions yield a 24 × 24 matrix, and from the zeros of its determinant the in-plane energy dispersion E is obtained as a function of in-plane wavevector kⅡ. We discuss the mixing among the heavy-hole, light-hole and spin-split-off states at finite kⅡ and the dependence of the dispersion on the spin-split-off band and strain.

  13. The effect of temperature and angle of incidence on photonic band gap in a dispersive Si-based one dimensional photonic crystal

    The effect of temperature and angle of incidence on photonic band gaps (PBGs) in a dispersive Si-based one dimensional photonic crystal consisting of alternate layers of silicon and air has been investigated. More physically realistic situation is considered by taking the refractive index of silicon layers as a function of temperature and wavelength. The effect of temperature and angle of incidence on reflection spectra of proposed structure for TE polarization has also been studied. The PBG can be tuned by varying the temperature of the geometry or by changing the angle of incidence. The propagation characteristics of the proposed structure are analyzed using transfer matrix method

  14. Experimental demonstration of low-complexity fiber chromatic dispersion mitigation for reduced guard-interval OFDM coherent optical communication systems based on digital spectrum sub-band multiplexing.

    Malekiha, Mahdi; Tselniker, Igor; Nazarathy, Moshe; Tolmachev, Alex; Plant, David V

    2015-10-01

    We experimentally demonstrate a novel digital signal processing (DSP) structure for reduced guard-interval (RGI) OFDM coherent optical systems. The proposed concept is based on digitally slicing optical channel bandwidth into multiple spectrally disjoint sub-bands which are then processed in parallel. Each low bandwidth sub-band has a smaller delay-spread compared to a full-band signal. This enables compensation of both chromatic dispersion (CD) and polarization mode dispersion using a simple timing and one-tap-per-symbol frequency domain equalizer with a small cyclic prefix overhead. In terms of the DSP architecture, this allows for a highly efficient parallelization of DSP tasks performed over the received signal samples by deploying multiple processors running at a lower clock rate. It should be noted that this parallelization is performed in the frequency domain and it allows for flexible optical transceiver schemes. In addition, the resulting optical receiver is simplified due to the removal of the CD compensation equalizer compared to conventional RGI-OFDM systems. In this paper we experimentally demonstrate digital sub-banding of optical bandwidth. We test the system performance for different modulation formats (QPSK, 16QAM and 32QAM) over various transmission distances and optical launch powers using a 1.5% CP overhead in all scenarios. We also compare the proposed RGI-OFDM architecture performance against common single carrier modulation formats. At the same total data rate and signal bandwidth both systems have similar performance and transmission reach whereas the proposed method allows for a significant reduction of computational complexity due to removal of CD pre/post compensation equalizer. PMID:26480077

  15. Spectrally resolved white light interferometry to measure material dispersion over a wide spectral band in a single acquisition.

    Arosa, Yago; Lago, Elena López; Varela, Luis Miguel; de la Fuente, Raúl

    2016-07-25

    In this paper we apply spectrally resolved white light interferometry to measure refractive and group index over a wide spectral band from 400 to 1000 nm. The output of a Michelson interferometer is spectrally decomposed by a homemade prism spectrometer with a high resolution camera. The group index is determined directly from the phase extracted from the spectral interferogram while the refractive index is estimated once its value at a given wavelength is known. PMID:27464179

  16. Experimental validation of the band-gap and dispersive bulk modulus behaviour of locally resonant acoustic metamaterials

    Reynolds, Matthew; Gao, Yan; Daley, Stephen

    2013-01-01

    Over the last decade there has been significant interest in the design and production of acoustic metamaterials with physical qualities not seen in naturally occurring media. Progress in this area has been stimulated by the desire to create materials that exhibit novel behaviour such as negative refraction due to negative material parameters, and band gaps in the frequency response of the material. An acoustic metamaterial is presented that consists of an acoustically transparent mesh with an...

  17. Supersymmetric Valence Bond Solid States

    Arovas, Daniel P.; Hasebe, Kazuki; Qi, Xiao-Liang; Zhang, Shou-Cheng

    2009-01-01

    In this work we investigate the supersymmetric version of the valence bond solid (SVBS) state. In one dimension, the SVBS states continuously interpolate between the valence bond states for integer and half-integer spin chains, and they generally describe superconducting valence bond liquid states. Spin and superconducting correlation functions can be computed exactly for these states, and their correlation lengths are equal at the supersymmetric point. In higher dimensions, the wave function...

  18. [Hyperspectral Detection Model for Soil Dispersion in Zhouqu Debris Flow Source Region].

    Wang, Qin-jun; Wei, Yong-ming; Chen, Yu; Chen, Jia-ge; Lin, Qi-zhong

    2016-02-01

    Sensitive band positions, models and the principles of soil dispersion detected by hyperspectral remote sensing were firstly discussed according to the results of soil dispersive hyperspectral remote sensing experiment. Results showed that, (1) signals and noises could be separated by Fourier transformation. A finely mineral identification system was developed to remove spectral noises and provide highly accurate data for establishing soil dispersive model; (2) Soil dispersive hyperspectral remote sensing model established by the multiple linear regression method was good at soil dispersion forecasting for the high correlation between sensitive bands and the soil dispersions. (3) According to mineral spectra, soil minerals and their absorbed irons were reflected by sensitive bands which revealed reasons causing soils to be dispersive. Sodium was the closest iron correlated with soil dispersion. The secondary was calcite, montmorillonite and illite. However, the correlation between soil dispersion and chlorite, kaolinite, PH value, quartz, potassium feldspar, plagioclase was weak. The main reason was probably that sodium was low in ionic valence, small ionic radius and strong hydration forces; calcite was high water soluble and illite was weak binding forces between two layers under high pH value. PMID:27209758

  19. Thermoelectric, band structure, chemical bonding and dispersion of optical constants of new metal chalcogenides Ba4CuGa5Q12 (Q=S, Se)

    The electronic structure and dispersion of optical constants of the Ba4CuGa5S12 and Ba4CuGa5Se12 compounds were calculated by the first-principles full-potential linearized augmented plane wave (FPLAPW) method. We employed the local density approximation (LDA), generalized gradient approximation (GGA) and Engel–Vosko GGA (EVGGA) to calculate the electronic structures, Fermi surface, thermoelectric, chemical bonding and dispersion of optical constants of these compounds. By investigating the influence of replacing S by Se, it has been found that the charge density around ‘Ga’ is greater in Ba4CuGa5Se12 than Ba4CuGa5S12. Fermi surface of Ba4CuGa5S12 consists of an electronic sheet only because there is no empty region while Ba4CuGa5Se12 contains both holes and electronic sheets because this compound contains both empty and shaded region. As we replace S by Se the heights of the peaks decreases as a results the reflectivity also decreases. It is noticed that the reflectivity is over 68% (60%) for Ba4CuGa5S12 (Ba4CuGa5Se12) compounds within the energy range studied. This implies that the material will serve as a good reflector. By replacing S by Se the figure of merit values increases from 0.97 to 1.0, which shows the good thermoelectric behavior of both compounds. - Highlights: • DFT-FPLAPW method used for calculating the properties. • For predicting the chemical bonding the charge density behavior is studied in 2D. • The optical properties were also calculated and analyzed. • The Fermi surface is composed of two bands crossing along the EF level. • The thermoelectric properties have also been calculated

  20. Angle-resolved photoemission from γ-Ce: Distinguishing band peaks from f-electron emission

    Angle-resolved photoemission spectra from single crystal γ-Ce(100) are presented and discussed. Valence-band peaks are observed for photon energies below 40 eV. These peaks disperse with electron exit angle and obey simple one-electron selection rules. For photon energies above 50 eV, two peaks, at the Fermi level and at 2-eV binding energy, dominate the spectra. These peaks do not disperse, and do not obey the one-electron selection rules. They are identified as atomiclike 4f emission

  1. Three-dimensional band structure of layered TiTe2: Photoemission final-state effects

    Three-dimensional band structure of unoccupied and occupied states of the prototype layered material TiTe2 is determined focusing on the ΓA line of the Brillouin zone. Dispersions and lifetimes of the unoccupied states, acting as the final states in the photoemission process, are determined from a very-low-energy electron diffraction experiment supported by first-principles calculations based on a Bloch waves treatment of multiple scattering. The experimental unoccupied states of TiTe2 feature dramatic non-free-electron effects such as multiband composition and nonparabolic dispersions. The valence band layer-perpendicular dispersions are then determined from a photoemission experiment consistently interpreted on the basis of the experimental final states to achieve control over the three-dimensional wave vector. The experimental results demonstrate the absence of the Te 4pz* Fermi surface pocket at the Γ point and significant self-energy renormalization of the valence band dispersions. Photoemission calculations based on a Bloch waves formalism within the one-step theory reveal limitations of understanding photoemission from layered materials such as TiTe2 in terms of direct transitions

  2. Effects of Optical-density and Phase Dispersion of an Imperfect Band-limited Occulting Mask on the Broadband Performance of a TPF Coronagraph

    Sidiek, Erkin; Balasubramanian, Kunjithapatham

    2007-01-01

    Practical image-plane occulting masks required by high-contrast imaging systems such as the TPF-Coronagraph introduce phase errors into the transmitting beam., or, equivalently, diffracts the residual starlight into the area of the final image plane used for detecting exo-planets. Our group at JPL has recently proposed spatially Profiled metal masks that can be designed to have zero parasitic phase at the center wavelength of the incoming broadband light with small amounts of' 00 and phase dispersions at other wavelengths. Work is currently underway to design. fabricate and characterize such image-plane masks. In order to gain some understanding on the behaviors of these new imperfect band-limited occulting masks and clarify how such masks utilizing different metals or alloys compare with each other, we carried out some modeling and simulations on the contrast performance of the high-contrast imaging testbed (HCIT) at .JPL. In this paper we describe the details of our simulations and present our results.

  3. A Multidimensional Measure of Work Valences

    Porfeli, Erik J.; Lee, Bora; Weigold, Ingrid K.

    2012-01-01

    Work valence is derived from expectancy-valence theory and the literature on children's vocational development and is presumed to be a general appraisal of work that emerges during the childhood period. Work valence serves to promote and inhibit the motivation and tasks associated with vocational development. A measure of work valence, composed of…

  4. Ductility Enhancement of Molybdenum Phase by Nano-sizedd Oxide Dispersions

    Bruce Kang

    2008-07-31

    The present research is focused on ductility enhancement of molybdenum (Mo) alloys by adding nano-sized oxide particles to the alloy system. The research approach includes: (1) determination of microscopic mechanisms responsible for the macroscopic ductility enhancement effects through atomistic modeling of the metal-ceramic interface; (2) subsequent computer simulation-aided optimization of composition and nanoparticle size of the dispersion for improved performance; (3) synthesis and characterization of nanoparticle dispersion following the guidance from atomistic computational modeling analyses (e.g., by processing a small sample of Mo alloy for evaluation); and (4) experimental testing of the mechanical properties to determine optimal ductility enhancement.Through atomistic modeling and electronic structure analysis using full-potential linearized muffin-tin orbital (FP-LMTO) techniques, research to date has been performed on a number of selected chromium (Cr) systems containing nitrogen (N) and/or magnesium oxide (MgO) impurities. The emphasis has been on determining the properties of the valence electrons and the characteristics of the chemical bonds they formed. It was found that the brittle/ductile behavior of this transitional metal system is controlled by the relative population of valence charges: bonds formed by s valence electrons yield metallic, ductile behavior, whereas bonds formed by d valence electrons lead to covalent, brittle behavior. The presence of valence bands from impurities also affects the metal bonding, thereby explaining the detrimental and beneficial effects induced by the inclusion of N impurities and MgO dispersions. These understandings are useful for optimizing ductility enhancement effects on the dispersion materials.

  5. Forming Beliefs: Why Valence Matters.

    Sharot, Tali; Garrett, Neil

    2016-01-01

    One of the most salient attributes of information is valence: whether a piece of news is good or bad. Contrary to classic learning theories, which implicitly assume beliefs are adjusted similarly regardless of valence, we review evidence suggesting that different rules and mechanisms underlie learning from desirable and undesirable information. For self-relevant beliefs this asymmetry generates a positive bias, with significant implications for individuals and society. We discuss the boundaries of this asymmetry, characterize the neural system supporting it, and describe how changes in this circuit are related to individual differences in behavior. PMID:26704856

  6. Valence instabilities as a source of actinide system inconsistencies

    Light actinide elements alone, and in some of their alloys, may exist as a static or dynamic mixture of two configurations. Such a state can explain both a resistivity maximum and lack of magnetic order observed in so many actinide materials, and still be compatible with the existence of f-electrons in narrow bands. Impurity elements may stabilize slightly different intermediate valence states in U, Np, and Pu, thus contributing to inconsistencies in published results. The physical property behavior of mixed-valence, rare-earth compounds is very much like that observed in development of antiphase (martensitic) structures. Martensitic transformations in U, Np, and Pu, from high-temperature b. c. c. to alpha phase, may be a way of ordering an alloy-like metal of mixed or intermediate valence. The relative stability of each phase structure may depend upon its electron-valence ratio. A Hubbard model for electron correlations in a narrow energy band has been invoked in most recent theories for explaining light actinide behavior. Such a model may also be applicable to crystal symmetry changes in martensitic transformations in actinides

  7. Molecular invariants: atomic group valence

    Molecular invariants may be deduced in a very compact way through Grassman algebra. In this work, a generalized valence is defined for an atomic group; it reduces to the Known expressions for the case of an atom in a molecule. It is the same of the correlations between the fluctions of the atomic charges qc and qd (C belongs to the group and D does not) around their average values. Numerical results agree with chemical expectation. (author)

  8. THE VALENCE OF CORPUSCULAR PROTEINS.

    Gorin, M H; Mover, L S

    1942-07-20

    BY THE USE OF TWO EXTREME MODELS: a hydrated sphere and an unhydrated rod the valence (net charge) of corpuscular proteins can be successfully calculated from electric mobility data by the Debye-Hückel theory (modified to include the effect of the ions in the ion atmosphere) in conjunction with the electrophoretic theory of Henry. As pointed out by Abramson, this permits a comparison with values for the valence from titration data. Electrometric titration measurements of serum albumin B (Kekwick) have been determined at several ionic strengths. These results, together with the available data in the literature for serum albumin B, egg albumin, and beta-lactoglobulin have been used to compare values for the valence calculated from measurements of titration, electrophoresis, and membrane potentials. The results indicate that the usual interpretation of titration curves is open to serious question. By extrapolation of the titration data to zero ionic strength and protein concentration, there results an "intrinsic" net charge curve describing the binding of H(+) (OH(-)) ion alone. This curve agrees closely, in each case, with values of the valence calculated from mobility data (which in turn are in close accord with those estimated from membrane potential measurements). The experimental titration curves in the presence of appreciable quantities of ions and protein deviate widely from the ideal curve. It is suggested that, under these conditions, binding of undissociated acid (base) leads to erroneous values for the net charge. This binding would not affect the electrophoretic mobility. Values of the net charge obtained by the two extreme models from electrophoretic data are in agreement within 15 to 20 per cent. The agreement between the cylindrical model and the titration data is somewhat better in each case than with the sphere; i.e., this comparison enables a choice to be made between asymmetry and hydration in the interpretation of results from sedimentation and

  9. Strongly nonparabolic variation of the band gap in In x Al1‑x N with low indium content

    Zubialevich, Vitaly Z.; Dinh, Duc V.; Alam, Shahab N.; Schulz, Stefan; O’Reilly, Eoin P.; Parbrook, Peter J.

    2016-02-01

    80–120 nm thick In x Al1‑x N epitaxial layers with 0 growth temperature. The composition dependence of the band gap was estimated from the photoluminescence excitation absorption edge for 0 crystal-field splitting of the highest valence band states. Our results indicate also that the ordering of the valence bands is changed at much lower In contents than one would expect from linear interpolation of the valence band parameters. These findings on band gap bowing and valence band ordering are of direct relevance for the design of InAlN-containing optoelectronic devices.

  10. Three-band tight-binding model for monolayers of group-VIB transition metal dichalcogenides

    Liu, G. B. [University of Hong Kong, The; Shan, Wen-Yu [Carnegie Mellon University (CMU); Yao, Yugui [Beijing Institute of Technology, Beijing; Yao, Wang [University of Hong Kong, The; Xiao, Di [Carnegie Mellon University (CMU)

    2013-01-01

    We present a three-band tight-binding (TB) model for describing the low-energy physics in monolayers of group-VIB transition metal dichalcogenides MX2 (M = Mo, W; X = S, Se, Te). As the conduction- and valence-band edges are predominantly contributed by the dz2 , dxy, and dx2 y2 orbitals of M atoms, the TB model is constructed using these three orbitals based on the symmetries of the monolayers. Parameters of the TB model are fitted from the first-principles energy bands for all MX2 monolayers. The TB model involving only the nearest-neighbor M-M hoppings is sufficient to capture the band-edge properties in the K valleys, including the energy dispersions as well as the Berry curvatures. The TB model involving up to the third-nearest-neighbor M-M hoppings can well reproduce the energy bands in the entire Brillouin zone. Spin-orbit coupling in valence bands is well accounted for by including the on-site spin-orbit interactions ofM atoms. The conduction band also exhibits a small valley-dependent spin splitting which has an overall sign difference between MoX2 and WX2. We discuss the origins of these corrections to the three-band model. The three-band TB model developed here is efficient to account for low-energy physics in MX2 monolayers, and its simplicity can be particularly useful in the study of many-body physics and physics of edge states.

  11. Three-band tight-binding model for monolayers of group-VIB transition metal dichalcogenides

    Liu, Gui-Bin; Shan, Wen-Yu; Yao, Yugui; Yao, Wang; Xiao, Di

    2013-08-01

    We present a three-band tight-binding (TB) model for describing the low-energy physics in monolayers of group-VIB transition metal dichalcogenides MX2 (M=Mo, W; X=S, Se, Te). As the conduction- and valence-band edges are predominantly contributed by the dz2, dxy, and dx2-y2 orbitals of M atoms, the TB model is constructed using these three orbitals based on the symmetries of the monolayers. Parameters of the TB model are fitted from the first-principles energy bands for all MX2 monolayers. The TB model involving only the nearest-neighbor M-M hoppings is sufficient to capture the band-edge properties in the ±K valleys, including the energy dispersions as well as the Berry curvatures. The TB model involving up to the third-nearest-neighbor M-M hoppings can well reproduce the energy bands in the entire Brillouin zone. Spin-orbit coupling in valence bands is well accounted for by including the on-site spin-orbit interactions of M atoms. The conduction band also exhibits a small valley-dependent spin splitting which has an overall sign difference between MoX2 and WX2. We discuss the origins of these corrections to the three-band model. The three-band TB model developed here is efficient to account for low-energy physics in MX2 monolayers, and its simplicity can be particularly useful in the study of many-body physics and physics of edge states.

  12. Caractéristiques de dispersion et impédances shunt de trois structures bipériodiques accélératrices en bande S

    Fuhrmann, Celso; Wartski, Louis; Septier, Albert L.

    1984-11-01

    Experimental results about three biperiodic standing wave accelerating structures are presented. Dispersion curves are given and an experimental method to eliminate the stopband is put forward. The effective shunt impedance and the transit time factor are measured by the perturbation method. Measured structure parameters are compared with SUPERFISH theoretical calculations.

  13. The Valence Bond Interpretation of Molecular Geometry.

    Smith, Derek W.

    1980-01-01

    Presents ways in which the valence bond (VB) theory describes the bonding and geometry of molecules, following directly from earlier principles laid down by Pauling and others. Two other theories (molecular orbital approach and valence shell electron pair repulsion) are discussed and compared to VB. (CS)

  14. The improvement of hole transport property and optical band gap for amorphous Cu2O films

    This work presents an interesting observation that the suppression of crystallization for p-type Cu2O facilitates the transition of transport behaviors from variable-range-hopping (VRH) to Arrhenius-like mechanism and further lead to a great reduction of thermal activation energy. Raman spectroscopy analysis shows a distortion of symmetrical O–Cu–O crosslink structure in the amorphous Cu2O. The disruption of symmetry is revealed to increase dispersion of upper valence band and reduce Fermi as well, which results in possible intrusion of the Fermi level into a band tail state adjacent to the upper valence band level. Meanwhile, the amorphous Cu2O film shows an optical band gap of 2.7 eV, much larger than 2.0 eV for the crystalline counterparts. The blue shift is consistent with the variation of energy band structure with the film changing from crystalline to amorphous state, suggesting that the O-mediated d–d interaction can be weakened with the nonsymmetrical structure in amorphous phase. - Graphical abstract: Suppression of crystallization for p-type Cu2O is observed to facilitate the transition of transport behaviors from variable-range-hopping to the Arrhenius-like behavior based on the band tail transport mode. The amorphous Cu2O film also shows a blue shift as compared to its crystalline counterpart. The effect of amorphous structure on the performances is discussed in combination with Raman spectroscopy and band structure calculation. - Highlights: • Amorphous Cu2O films show Arrhenius-like p-type conductivity. • Raman spectroscopy is analyzed on the change of crystallization. • Physical origin of the transport behavior is clarified with electronic structure. • Optical band gap can be widened by suppressing crystallization of Cu2O

  15. Novel design of inherently gain-flattened discrete highly nonlinear photonic crystal fiber Raman amplifier and dispersion compensation using a single pump in C-band.

    Varshney, Shailendra; Fujisawa, Takeshi; Saitoh, Kunimasa; Koshiba, Masanori

    2005-11-14

    In this paper, we report, for the first time, an inherently gain-flattened discrete highly nonlinear photonic crystal fiber (HNPCF) Raman amplifier (HNPCF-RA) design which shows 13.7 dB of net gain (with +/-0.85-dB gain ripple) over 28-nm bandwidth. The wavelength dependent leakage loss property of HNPCF is used to flatten the Raman gain of the amplifier module. The PCF structural design is based on W-shaped refractive index profile where the fiber parameters are well optimized by homely developed genetic algorithm optimization tool integrated with an efficient vectorial finite element method (V-FEM). The proposed fiber design has a high Raman gain efficiency of 4.88 W(-1) . km(-1) at a frequency shift of 13.1 THz, which is precisely evaluated through V-FEM. Additionally, the designed module, which shows ultra-wide single mode operation, has a slowly varying negative dispersion coefficient (-107.5 ps/nm/km at 1550 nm) over the operating range of wavelengths. Therefore, our proposed HNPCF-RA module acts as a composite amplifier with dispersion compensator functionality in a single component using a single pump. PMID:19503154

  16. Valence instabilities in cerium intermetallics

    The primary purpose of this investigation was to study the magnetic behaviour of cerium in intermetallic compounds, that show an IV behaviour, e.g. CeSn3. In the progress of the investigations, it became of interest to study the effect of changes in the lattice of the IV compound by substituting La or Y for Ce, thus constituting the Cesub(1-x)Lasub(x)Sn3 and Cesub(1-x)Ysub(x)Sn3 quasibinary systems. A second purpose was to examine the possibility of introducing instabilities in the valency of a trivalent intermetallic cerium compound: CeIn3, also by La and Y-substitutions in the lattice. Measurements on the resulting Cesub(1-x)Lasub(x)In3 and Cesub(1-x)Ysub(x)In3 quasibinaries are described. A third purpose was to study the (gradual) transition from a trivalent cerium compound into an IV cerium compound. This was done by examining the magnetic properties of the CeInsub(x)Snsub(3-x) and CePbsub(x)Snsub(3-x) systems. Finally a new possibility was investigated: that of the occurrence of IV behaviour in CeSi2, CeSi, and in CeGa2. (Auth.)

  17. Avoided valence transition in a plutonium superconductor.

    Ramshaw, B J; Shekhter, Arkady; McDonald, Ross D; Betts, Jon B; Mitchell, J N; Tobash, P H; Mielke, C H; Bauer, E D; Migliori, Albert

    2015-03-17

    The d and f electrons in correlated metals are often neither fully localized around their host nuclei nor fully itinerant. This localized/itinerant duality underlies the correlated electronic states of the high-Tc cuprate superconductors and the heavy-fermion intermetallics and is nowhere more apparent than in the 5f valence electrons of plutonium. Here, we report the full set of symmetry-resolved elastic moduli of PuCoGa5--the highest Tc superconductor of the heavy fermions (Tc = 18.5 K)--and find that the bulk modulus softens anomalously over a wide range in temperature above Tc. The elastic symmetry channel in which this softening occurs is characteristic of a valence instability--therefore, we identify the elastic softening with fluctuations of the plutonium 5f mixed-valence state. These valence fluctuations disappear when the superconducting gap opens at Tc, suggesting that electrons near the Fermi surface play an essential role in the mixed-valence physics of this system and that PuCoGa5 avoids a valence transition by entering the superconducting state. The lack of magnetism in PuCoGa5 has made it difficult to reconcile with most other heavy-fermion superconductors, where superconductivity is generally believed to be mediated by magnetic fluctuations. Our observations suggest that valence fluctuations play a critical role in the unusually high Tc of PuCoGa5. PMID:25737548

  18. Method of determining radioactive atom valence

    The valency state of radionuclides emitting low-energy conversion electrons is determined from the measured change in kinetic energies of conversion electrons which is determined by electron spectroscopy. The determined changes in kinetic energies correspond to changes in binding energies of electrons in the atomic shell which are related to the valency state of the radionuclides. The advantage of the method is the possibility of determining valency states in trace amounts of radioactive substances, its nondestructive character and high sensitivity (10-11g). (E.S.)

  19. Ab initio valence calculations in chemistry

    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

  20. Plasmon excitation in valence shell photoelectron spectroscopy for PAHs

    The photon energy dependence of photoelectron spectra (PES) for two members of the polycyclic aromatic hydrocarbon (PAH) family namely pyrene and fluorene is studied in FUV regime (15 - 40 eV) using high-resolution synchrotron photoelectron spectrometer. The difference in outer (π dominated) and inner (σ dominated) valence relative photoelectron emission cross sections as a function of photon energy identifies the region of plasmon excitation (∼ 15-27 eV). This excitation mode is present in the same region for both the molecule irrespective of the difference in their structure and symmetry. The feature is observed to be independent of the details of the molecular orbital associated with the outgoing electron. The results are in contradiction to the observed in benzene for inner valence bands. With the help of OVGF/cc-pVDZ calculations, the experimental bands are assigned as per their binding energy and symmetry. The first ionization potentials are estimated to be 7.436 ± 0.015 and 7.944 ± 0.055 eV for pyrene and fluorene, respectively

  1. Development of Remote Plutonium Valence State Analyzer

    2008-01-01

    <正>In the Purex process of spent fuel reprocessing, the separation of uranium and plutonium depends on the capability extracting state plutonium ions with various valence by TBP. The separate degree of

  2. Valence nucleons in self-consistent fields

    An iterative approach to determine directly the best Hartree-Fock one-body density rho is extended by expressing rho in terms of a core and a valence part and allowing for general crossings of occupied and unoccupied levels in the valence part. Results are shown for 152Sm and a microscopic analysis of the core structure of deformed light nuclei is carried out. (author)

  3. Representation of emotional valence in human brain

    Viinikainen, Mikko

    2012-01-01

    All emotions can be evaluated with fair accuracy on the basis of their position on unpleasantness-pleasantness, or valence, dimension. Valence has been considered to be a linear continuum both on experiential and neural level, ranging from very unpleasant to very pleasant. However, using such a model it is difficult to explain complex emotional states, in which we can simultaneously experience unpleasantness and pleasantness, like during a rollercoaster ride or a horror film. Also experiments...

  4. Performance Analysis of Intermediate Band Solar Cell (IBSC

    Md. Kamal Hossain

    2015-08-01

    Full Text Available To increase the efficiency of a single-junction solar cell the intermediate band solar cell is proposed. Renewable energy sources have become increasingly important; because of global environmental concerns. The intermediate band solar cell (IBSC with potential to enhance the efficiency of the conventional single-junction cell. IBSCs have constraining efficiencies of 63.3%. In this solar cell an intermediate band placed in the band gap between the conduction and valence band. This implies that absorption of photons with energy below the band gap of the semiconductor is possible, and the photocurrent is thus increased. At the point when the carrier concentration in each of the three bands are portrayed by their own semi Fermi level the intermediate band does not influence the voltage if carriers are extricated from the conduction band and the valence band. An increment of proficiency is hence possible.

  5. Valence fluctuation in CeMo2Si2C

    Highlights: •Evidence for valence fluctuation of Ce ions. •XAS provides average formal LIII valence of Ce. •Kadowaki Woods ratio and Sommerfeld Wilson ratio indicate Fermi-liquid behavior. •DFT calculations reveal strong hybridization between Ce 4f and Mo 4d states. -- Abstract: We report on the valence fluctuation of Ce in CeMo2Si2C as studied by means of magnetic susceptibility χ(T), specific heat C(T), electrical resistivity ρ(T) and X-ray absorption spectroscopy. Powder X-ray diffraction revealed that CeMo2Si2C crystallizes in CeCr2Si2C-type layered tetragonal crystal structure (space group P4/mmm). The unit cell volume of CeMo2Si2C deviates from the expected lanthanide contraction, indicating non-trivalent state of Ce ions in this compound. The observed weak temperature dependence of the magnetic susceptibility and its low value indicate that Ce ions are in valence fluctuating state. The formal LIII Ce valence in CeMo2Si2C〈ν∼〉=3.14 as determined from X-ray absorption spectroscopy measurement is well below the value 〈ν∼〉≃3.4 in tetravalent Ce compound CeO2. The temperature dependence of specific heat does not show any anomaly down to 1.8 K which rules out any magnetic ordering in the system. The Sommerfeld coefficient obtained from the specific heat data is γ = 23.4 mJ/mol K2. The electrical resistivity follows the T2 behavior in the low temperature range below 35 K confirming a Fermi liquid behavior. Accordingly both the Kadowaki Woods ratio A/γ2 and the Sommerfeld Wilson ratio χ(0)/γ are in the range expected for Fermi-liquid systems. In order to get some information on the electronic states, we calculated the band structure within the density functional theory, eventhough this approach is not able to treat 4f electrons accurately. The non-f electron states crossing the Fermi level have mostly Mo 4d character. They provide the states with which the 4f sates are strongly hybridized, leading to the intermediate valent state

  6. Efficient hole transport model in warped bands for use in the simulation of Si/SiGe MOSFETs

    J. R. Watling; Asenov, A; Barker, J R

    1998-01-01

    An analytical geometric model for the valence band in strained and relaxed Si1-xGex is presented, which shows good agreement with a 6-band k·p analysis of the valence band. The geometric model allows us to define an effective mass tensor for the warped valence band structure. The model also has applications in the study of III-V semiconductors, and could aid in the interpretation of cyclotron resonance experiments in these bands. A warped three-band Monte Carlo simulation has been developed b...

  7. Microscopic analysis of the valence band and impurity band theories of (Ga,Mn)As

    Mašek, Jan; Máca, František; Kudrnovský, Josef; Makarovský, O.; Eaves, L.; Campion, R. P.; Edmonds, K. W.; Rushforth, A.W.; Foxon, C. T.; Gallagher, B. L.; Novák, Vít; Sinova, Jairo; Jungwirth, Tomáš

    2010-01-01

    Roč. 105, č. 22 (2010), 227202/1-227202/4. ISSN 0031-9007 R&D Projects: GA ČR GA202/07/0456; GA MŠk LC510; GA AV ČR KAN400100652 Grant ostatní: EU FP7(XE) #215368; EU FP7 NAMASTE(XE) No.214499 Institutional research plan: CEZ:AV0Z10100520 Keywords : gallium arsenide * semiconductors Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 7.621, year: 2010

  8. The improvement of hole transport property and optical band gap for amorphous Cu{sub 2}O films

    Huang, Qin; Li, Jin; Bi, Xiaofang

    2015-10-25

    This work presents an interesting observation that the suppression of crystallization for p-type Cu{sub 2}O facilitates the transition of transport behaviors from variable-range-hopping (VRH) to Arrhenius-like mechanism and further lead to a great reduction of thermal activation energy. Raman spectroscopy analysis shows a distortion of symmetrical O–Cu–O crosslink structure in the amorphous Cu{sub 2}O. The disruption of symmetry is revealed to increase dispersion of upper valence band and reduce Fermi as well, which results in possible intrusion of the Fermi level into a band tail state adjacent to the upper valence band level. Meanwhile, the amorphous Cu{sub 2}O film shows an optical band gap of 2.7 eV, much larger than 2.0 eV for the crystalline counterparts. The blue shift is consistent with the variation of energy band structure with the film changing from crystalline to amorphous state, suggesting that the O-mediated d–d interaction can be weakened with the nonsymmetrical structure in amorphous phase. - Graphical abstract: Suppression of crystallization for p-type Cu{sub 2}O is observed to facilitate the transition of transport behaviors from variable-range-hopping to the Arrhenius-like behavior based on the band tail transport mode. The amorphous Cu{sub 2}O film also shows a blue shift as compared to its crystalline counterpart. The effect of amorphous structure on the performances is discussed in combination with Raman spectroscopy and band structure calculation. - Highlights: • Amorphous Cu{sub 2}O films show Arrhenius-like p-type conductivity. • Raman spectroscopy is analyzed on the change of crystallization. • Physical origin of the transport behavior is clarified with electronic structure. • Optical band gap can be widened by suppressing crystallization of Cu{sub 2}O.

  9. The method of thermodynamic perturbation in the intermediate valence problem

    The effect of hybridization on the free energy and the magnetic susceptibility X of intermediate valence compounds is studied employing the method of thermodynamic perturbation in second order. This method is applied to a lattice with a variable concentration c of impurities that are described by the Anderson model. A non-divergent logarithmic correction appears when the chemical potential μ sub(e) is not in the middle of the rectangular conduction band, and it is shown by a different method that this correction is also present in the exactly soluble case of independent electrons with hybridization. When c=1 the logarithmic term is cancelled by a term proportional to (δ2μ sub(e)/δH2). By thermodynamic arguments it is shown that this concentration dependent contribution coincides with a different expression that was recently obtained by another approach. The contribution of the third state of charge to X is discussed; this state is usually neglected in intermediate valence models. (Author)

  10. Coherent potential approximation treatment of the Sm valence transition in SmS induced by alloying

    The Sm valence transition, similar to the pressure-induced transition in pure SmS, has been observed in a large number of cases by substituting a trivalent rare earth, B, for Sm, thereby forming isostructural alloys with a lattice constant smaller than that of semiconducting SmS. Such substitutions are expected to exert a 'chemical' pressure which simulates the external pressure. However, divalent substitutions (Yb, Eu and Ca), although having a favourable 'size' factor, do not induce any valence transition. Accordingly, band structure effects, essentially due to the relative position of the conduction bands of SmS and BS, should also be taken into consideration. In order to clarify the role which the lattice constant and the electronic structure play in the valence transition, these alloys have been studied using the coherent potential approximation (CPA) including both the crystal field effect and the Coulomb interaction between localised and itinerant states as driving mechanisms. For Sm, the 'homogeneous' picture is considered, each Sm site having the average valence; then the Smsub(1-x)Bsub(x)S system is reduced to a binary alloy. Charge transfer between the f states of Sm and the alloy conduction band (i.e. Sm valence change) is determined self-consistently. The calculations are consistent with the experimental behaviour and allow us to understand qualitatively the variation of the critical concentration xsub(c) for the transition as a function of the difference Δa between the lattice parameters of SmS and BS. (author)

  11. Mixed valence interactions in di-μ-oxo bridged manganese complexes

    The complexes [(L)2MnO2Mn(L)2]3+ where L = 2,2'-bipyridine or 1,10-phenanthroline, have been examined, in addition to the corresponding (IV, IV) complex of phenanthroline. The crystal structure of the mixed valence (III, IV) compound with L = 2,2'-bipyridine demonstrated that this complex has deeply trapped valences, corresponding to class II in the classification of Robin and Day since the bond lengths differ considerably about the manganese ions. We have examined the electronic spectrum of the (III, IV) complexes and observed broad bands in the near infrared which we have assigned to the mixed valence band expected for a class II system. No comparable band is observed for the phenanthroline (IV, IV) complex. Lowering the pH of (III, IV) dimer solutions reversibly cleaves the antiferromagnetically coupled (III, IV) dimers as determined by the increase in solution magnetic susceptibility; loss of the near infrared band occurs with dimer cleavage, although the remainder of the visible spectrum is substantially unaltered. Both absorbance and solution magnetic susceptibility changes with pH are reversible. The solvent dependence of the near infrared band is small but apparently opposite to that predicted by Hush's theory. However, the bandwidths agree well with those predicted from Hush's treatment (e.g., 0.53 μm-1 predicted, 0.46 μm-1 observed). A band at 688 cm-1 in the infrared spectrum of the bipyridyl (III, IV) dimer is shifted by isotopic substitution with 18O, and has been assigned to one of the stretching modes of the Mn2O2 bridge; analogous bands are found for the phenanthroline (III, IV) and -(IV, IV) complexes. Pertinent aspects of the electrochemistry are also discussed

  12. Masked emotional priming beyond global valence activations

    M. Rohr; J. Degner; D. Wentura

    2012-01-01

    An immense body of research demonstrates that emotional facial expressions can be processed unconsciously. However, it has been assumed that such processing takes place solely on a global valence-based level, allowing individuals to disentangle positive from negative emotions but not the specific em

  13. Flat Bands Under Correlated Perturbations

    Bodyfelt, Joshua D.; Leykam, Daniel; Danieli, Carlo; Yu, Xiaoquan; Flach, Sergej

    2014-01-01

    Flat band networks are characterized by coexistence of dispersive and flat bands. Flat bands (FB) are generated by compact localized eigenstates (CLS) with local network symmetries, based on destructive interference. Correlated disorder and quasiperiodic potentials hybridize CLS without additional renormalization, yet with surprising consequencies: (i) states are expelled from the FB energy $E_{FB}$, (ii) the localization length of eigenstates vanishes as $\\xi \\sim 1 / \\ln (E- E_{FB})$, (iii)...

  14. Resonant valence bond states in zinc vacancies induce the ferromagnetism of ZnO

    Sun, Shih-Jye

    2016-05-01

    A theoretical model was proposed to investigate the mechanism of ferromagnetism in ZnO as well as to simulate the experimental result that the ferromagnetism can be enhanced by UV irradiation as UV photon energy is equivalent to the band gap. In the model, the spin moments arise from the trapped electrons in oxygen vacancy states and coexist with the itinerant electrons which reside in zinc vacancy states and fall into resonant valence bond states. Charge exchange between the conduction band of ZnO and both vacancy states makes electrons on both vacancy states delocalized and results in a decrease of the ferromagnetism as well.

  15. Janus Nematic Colloids with Designable Valence

    Simon Čopar

    2014-05-01

    Full Text Available Generalized Janus nematic colloids based on various morphologies of particle surface patches imposing homeotropic and planar surface anchoring are demonstrated. By using mesoscopic numerical modeling, multiple types of Janus particles are explored, demonstrating a variety of novel complex colloidal structures. We also show binding of Janus particles to a fixed Janus post in the nematic cell, which acts as a seed and a micro-anchor for the colloidal structure. Janus colloidal structures reveal diverse topological defect configurations, which are effectively combinations of surface boojum and bulk defects. Topological analysis is applied to defects, importantly showing that topological charge is not a well determined topological invariant in such patchy nematic Janus colloids. Finally, this work demonstrates colloidal structures with designable valence, which could allow for targeted and valence-conditioned self-assembly at micro- and nano-scale.

  16. Neutron inelastic scattering from mixed valence materials

    Paramagnetic scattering from mixed valence materials is reviewed. Some of the early measurements identified a broad quasielastic spectral distribution (e.g. a Lorentzian centered on zero energy with large, practically Q-independent widths (half-width approx.5-30 MeV) which remain finite as T → OK. More recent measurements using high energy neutrons on several mixed valance systems reveal inelastic peaks superposed on the broad quasielastic spectrum at low temperatures. These inelastic peaks progressively melt away with increasing temperature, accompanied possibly by some softening, and disappear almost completely around the temperature of the maximum in the susceptibility. Several possible mechanisms could semi-qualitatively account for the observed spectral response, a deeper insight into whose origin would aid in understanding the mixed valence phenomena

  17. Evaluative conditioning induces changes in sound valence

    Anna C. Bolders

    2012-04-01

    Full Text Available Evaluative Conditioning (EC has hardly been tested in the auditory domain, but it is a potentially valuable research tool. In Experiment 1 we investigated whether the affective evaluation of short environmental sounds can be changed using affective words as unconditioned stimuli (US. Congruence effects on an affective priming task (APT for conditioned sounds demonstrated successful EC. Subjective ratings for sounds paired with negative words changed accordingly. In Experiment 2 we investigated whether the acquired valence remains stable after repeated presentation of the conditioned sound without the US or whether extinction occurs. The acquired affective value remained present, albeit weaker, even after 40 extinction trials. These results warrant the use of EC to study processing of short environmental sounds with acquired valence, even if this requires repeated stimulus presentations. This paves the way for studying processing of affective environmental sounds while effectively controlling low level-stimulus properties.

  18. Electron magnetic scattering on valence nucleon orbits

    Cross-sections for elastic electron scattering by the magnetization distribution of 49Ti, 51V, 59Co, 87Sr and 93Nb have been measured in the range of momentum transfer 1.7 - 3.3 fm-1. The results are interpreted in terms of radial distribution of the unpaired proton or neutron. Meson exchange and core polarisation effects are investigated. The valence nucleon radii obtained are compared with Hartree-Fock predictions

  19. Effects of valence in decision making

    Noh, Zamira; Goddard, Paul

    2014-01-01

    Background/Aim:- A study of voting decisions in The Weakest Link TV game show has shown the contestants tend to avoid their nearest neighbours (Goddard, Hylton, Parke & Noh, 2013), presumably this is because the vote carries negative connotations. Therefore, the aim of this study was to test whether vote valence affects voting behaviour in other voting scenarios. Procedure:- Participants were undergraduate Psychology students (n=233) attending an orientation lecture during their first inducti...

  20. Valence neutron capture in 54Fe

    The neutron capture cross section of 54Fe has been measured with 0.2 per cent energy resolution from 2.5 to 500 keV. A large and significant correlation is observed between the s-wave reduced neutron widths and the corresponding total radiative widths. The valence model readily accounts for this correlation as well as a large fraction of the s-wave radiative widths. (author)

  1. 5th International Conference on Valence Fluctuations

    Malik, S

    1987-01-01

    During the Koln meeting (August 28-31, 1984), Irdia was chosen as the venue for the next International Conference on Valence Fluctuations. lhis was in recognition ard appreciation of the work done, both experimental ard theoretical, by the Irdian scientists in this area during the last decade. We decided to hold this Conference in the month of January, 1987 at Bangalore. lhe subject of Valence Fluctuations has kept itself alive ard active as it has provided many shocks ard suprises particularly among the Ce- ard U-based intermetallies. lhe richness of many interesting physical phenomena occurring in mixed valent materials, the flexibility of modifying their physical properties (by alloying, for example) ard the possibility of synthesizing a wide variety of new such materials seem to be the key factors in this regard. Barely six months before this Conference, an International Conference on Anomalous Rare Earths and Actinides (ICAREA) had been held at Grenoble (July, 1986) which also focussed on mixed valence a...

  2. Valence fluctuations between two magnetic configurations

    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 Tm3+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)

  3. Band structures of ZnTe:O alloys with isolated oxygen and with clustered oxygen impurities

    Highlights: • Band structures of ZnTe:O alloy highly depends on the status of oxygen. • Clustered oxygen lowers the bandgap while isolated oxygen increases the bandgap. • The solar adsorption efficiency of ZnTe:O can be improved by oxygen clustering. -- Abstract: First-principles calculations reveal that band structures of ZnTe:O alloys highly depend on the configuration of oxygen in the alloy. For alloys with isolated oxygen, the calculated band structure shows the formation of intermediate states between valence and conduction band and the shift of conduction band to higher energy level. It expands the gap between valence and conduction band. For alloys with clustered oxygen, the formation of intermediate band is still observed, while the gap between valence and conduction band is decreased. For alloys with oxygen impurities adjacent to Zn vacancy, the band structure only shows the decrease of the gap between valence and conduction band without the formation of any intermediate band. These results suggest the critical role of Zn–O bonding in determining the energy level of the impurity states. On the basis of our results, a possible band engineering approach is suggested in order to improve the performance of ZnTe:O alloy as intermediate band solar adsorbent

  4. Multidimensional X-Ray Spectroscopy of Valence and Core Excitations in Cysteine

    Biggs, Jason D; Healion, Daniel; Mukamel, Shaul

    2013-01-01

    Several nonlinear spectroscopy experiments which employ broadband x-ray pulses to probe the coupling between localized core and delocalized valence excitation are simulated for the amino acid cysteine at the K-edges of oxygen and nitrogen and the K and L-edges of sulfur. We focus on two dimensional (2D) and 3D signals generated by two- and three-pulse stimulated x-ray Raman spectroscopy (SXRS) with frequency-dispersed probe. We show how the four-pulse x-ray signals $\\boldsymbol{k}_\\mathrm{I}=-\\boldsymbol{k}_1+\\boldsymbol{k}_2+\\boldsymbol{k}_3$ and $\\boldsymbol{k}_\\mathrm{II}=\\boldsymbol{k}_1-\\boldsymbol{k}_2+\\boldsymbol{k}_3$ can give new 3D insight into the SXRS signals. The coupling between valence- and core-excited states can be visualized in three dimensional plots, revealing the origin of the polarizability that controls the simpler pump-probe SXRS signals.

  5. Reply to Isgur's comments on valence QCD

    With the goal of understanding the complexity of QCD and the role of symmetry in dynamics, the authors studied a field theory called Valence QCD (VQCD) in which the Z graphs are forbidden so that the Fock space is limited to the valence quarks. The authors calculated nucleon form factors, matrix elements, and hadron masses both with this theory and with quenched QCD on a set of lattices with the same gauge background. Comparing the results of the lattice calculations in these two theories, the authors drew conclusions regarding the SU(6) valence quark model and chiral symmetry. While recognizing the goal of VQCD, Nathan Isgur disagrees on some of the conclusions the authors have drawn. The foremost objection raised in section 2 is to their suggestion that the major part of the hyperfine splittings in baryons is due to Goldstone boson exchange and not one-gluon-exchange (OGE) interactions. The logic of Isgur's objection is that VQCD yields a spectroscopy vastly different from quenched QCD and therefore the structure of the hadrons (to which hyperfine splittings in a quark model are intimately tied) is also suspect so no definite conclusions are possible. To put this into perspective it should be emphasized at the outset that spectroscopy is only one aspect of hadron physics examined in section 1. The authors have studied the axial and scalar couplings of nucleon in terms of FA/DA and FS/DS, the neutron to proton magnetic moment ratio μn/μp, and various form factors. None of these results reveal any pathologies of hadron structure and turn out to be close to the SU(6) relations, as expected. In fact this is what motivated the study of valence degrees of freedom via VQCD. In section 2 the authors address specific issues related to spectroscopy in VQCD. Isgur also presented more general arguments against the idea of boson exchange as a contributor to hyperfine effects. A cornerstone of his discussion is the unifying aspect of OGE in a quark model picture. The authors

  6. Valence of 'divalent' rare earth metals

    It is generally recognized that light rare earths change their valence from 2 to 3 when forming a bulk metal while remaining divalent at the surface. However, performed DFT calculations ultimately indicate that the higher-binding-energy peaks in photoemission spectra (like the -5.3 eV peak for Sm), characteristic of the trivalent 4fn-15d1 configuration, correspond not to the ground state, but to excited states induced by radiation. This means that the trivalent state is not inherent for the bulk of divalent rare earths, and therefore they do not become trivalent.

  7. The variational subspace valence bond method

    Fletcher, Graham D. [Argonne National Laboratory, 9700 South Cass Ave., Lemont, Illinois 60439 (United States)

    2015-04-07

    The variational subspace valence bond (VSVB) method based on overlapping orbitals is introduced. VSVB provides variational support against collapse for the optimization of overlapping linear combinations of atomic orbitals (OLCAOs) using modified orbital expansions, without recourse to orthogonalization. OLCAO have the advantage of being naturally localized, chemically intuitive (to individually model bonds and lone pairs, for example), and transferrable between different molecular systems. Such features are exploited to avoid key computational bottlenecks. Since the OLCAO can be doubly occupied, VSVB can access very large problems, and calculations on systems with several hundred atoms are presented.

  8. How fast is optically induced electron transfer in organic mixed valence systems?

    Lambert, C; Moos, M; Schmiedel, A; Holzapfel, M; Schäfer, J; Kess, M; Engel, V

    2016-07-28

    The rate of thermally induced electron transfer in organic mixed valence compounds has thoroughly been investigated by e.g. temperature dependent ESR spectroscopy. However, almost nothing is known about the dynamics of optically induced electron transfer processes in such systems. Therefore, we investigated these processes in mixed valence compounds based on triphenylamine redox centres bridged by conjugated spacers by NIR transient absorption spectroscopy with fs-time resolution. These experiments revealed an internal conversion (IC) process to be on the order of 50-200 fs which is equivalent to the back electron transfer after optical excitation into the intervalence charge transfer band. This IC is followed by ultrafast cooling to the ground state within 1 ps. Thus, in the systems investigated optically induced electron transfer is about 3-4 orders of magnitude faster than thermally induced ET. PMID:27376572

  9. Neutron scattering on intermediate valence systems

    The temperature dependence of the magnetic relaxation line widths (quasielastic (QE) line widths) and the crystal field excitations of some novel intermediate valent systems were measured by means of inelastic neutron scattering. Some striking new features of the alloys YbBe13, YbPd and Yb3Pd4 appoint them to belong to a new type of intermediate valent systems. YbAl3 shows several inelastic lines, but no QE-line was measurable. The heavy fermion systems CeCu6 and URu2Si2 show a strongly temperature dependent QE-line width, in course of which CeCu6 tends towards a nonvanishing residual value for T->0, which matches with theoretical predictions. For the first time valence instabilities of Pr (PrPd) and Sm (Smsub(0.51)Ysub(0.49)Al2) could be prooved by neutron scattering. In addition to these experiments, in YbCu2Si2 and TmTe the shifts in valency, caused by external hydrostatic pressure, were studied with a pressure cell for neutron scattering, especially designed and constructed for these special purposes. The corresponding observed changes of the QE-line widths coincide with the expected values, both in sign and absolute value. (orig.)

  10. New materials for intermediate band photovoltaic cells. A theoretical and experimental approach

    Wahnón Benarroch, Perla; Palacios Clemente, Pablo; Aguilera Bonet, Irene; Seminóvski Pérez, Yohanna; Conesa, Jose Carlos; Lucena, Raquel

    2010-01-01

    Density functional theory calculations of certain transition-metal doped semiconductors show a partially occupied relatively narrow band located between valence band and conduction band. These novel systems, containing the metallic band, are called intermediate-band materials. They have enhanced optoelectronic properties which allow an increase in solar energy conversion efficiency of conventional solar cells. We previously proposed III-V, chalcopyrite and sulfide derived compounds show...

  11. Human Amygdala Represents the Complete Spectrum of Subjective Valence

    Jin, Jingwen; Zelano, Christina; Gottfried, Jay A.; Mohanty, Aprajita

    2015-01-01

    Although the amygdala is a major locus for hedonic processing, how it encodes valence information is poorly understood. Given the hedonic potency of odor stimuli and the amygdala's anatomical proximity to the peripheral olfactory system, we combined high-resolution fMRI with pattern-based multivariate techniques to examine how valence information is encoded in the amygdala. Ten human subjects underwent fMRI scanning while smelling 9 odorants that systematically varied in perceived valence. Re...

  12. Bulk band gaps in divalent hexaborides

    Denlinger, Jonathan; Clack, Jules A.; Allen, James W.; Gweon, Gey-Hong; Poirier, Derek M.; Olson, Cliff G.; Sarrao, John L.; Bianchi, Andrea D.; Fisk, Zachary

    2002-08-01

    Complementary angle-resolved photoemission and bulk-sensitive k-resolved resonant inelastic x-ray scattering of divalent hexaborides reveal a >1 eV X-point gap between the valence and conduction bands, in contradiction to the band overlap assumed in several models of their novel ferromagnetism. This semiconducting gap implies that carriers detected in transport measurements arise from defects, and the measured location of the bulk Fermi level at the bottom of the conduction band implicates boron vacancies as the origin of the excess electrons. The measured band structure and X-point gap in CaB6 additionally provide a stringent test case for proper inclusion of many-body effects in quasi-particle band calculations.

  13. Dispersion Forces

    Buhmann, Stefan Yoshi

    2012-01-01

    In this book, a modern unified theory of dispersion forces on atoms and bodies is presented which covers a broad range of advanced aspects and scenarios. Macroscopic quantum electrodynamics is shown to provide a powerful framework for dispersion forces which allows for discussing general properties like their non-additivity and the relation between microscopic and macroscopic interactions. It is demonstrated how the general results can be used to obtain dispersion forces on atoms in the presence of bodies of various shapes and materials. Starting with a brief recapitulation of volume I, this volume II deals especially with bodies of irregular shapes, universal scaling laws, dynamical forces on excited atoms, enhanced forces in cavity quantum electrodynamics, non-equilibrium forces in thermal environments and quantum friction. The book gives both the specialist and those new to the field a thorough overview over recent results in the field. It provides a toolbox for studying dispersion forces in various contex...

  14. Modulus of unbounded valence subdivision rules

    Rushton, Brian

    2011-01-01

    Cannon, Floyd and Parry have studied the modulus of finite subdivision rules extensively. We investigate the properties of the modulus of subdivision rules with linear and exponential growth at every vertex, using barycentric subdivision and a subdivision rule for the Borromean rings as examples. We show that the subdivision rule arising from the Borromean rings is conformal, and conjecture that the subdivision rules for all alternating links are conformal. We show that the 1,2,3-tile criterion of Cannon, Floyd, and Parry is sufficient to prove conformality for linear growth, but not exponential growth. We show that the criterion gives a weaker form of conformality for subdivision rules of exponential growth at each vertex. We contrast this with the known, bounded-valence case, and illustrate our results with circle packings using Ken Stephenson's Circlepack.

  15. Spatial dispersion effects upon local excitation of extrinsic plasmons in a graphene micro-disk

    Mencarelli, D.; Bellucci, S.; Sindona, A.; Pierantoni, L.

    2015-11-01

    Excitation of surface plasmon waves in extrinsic graphene is studied using a full-wave electromagnetic field solver as analysis engine. Particular emphasis is placed on the role played by spatial dispersion due to the finite size of the two-dimensional material at the micro-scale. A simple instructive set up is considered where the near field of a wire antenna is held at sub-micrometric distance from a disk-shaped graphene patch. The key-input of the simulation is the graphene conductivity tensor at terahertz frequencies, being modeled by the Boltzmann transport equation for the valence and conduction electrons at the Dirac points (where a linear wave-vector dependence of the band energies is assumed). The conductivity equation is worked out in different levels of approximations, based on the relaxation time ansatz with an additional constraint for particle number conservation. Both drift and diffusion currents are shown to significantly contribute to the spatially dispersive anisotropic features of micro-scale graphene. More generally, spatial dispersion effects are predicted to influence not only plasmon propagation free of external sources, but also typical scanning probe microscopy configurations. The paper sets the focus on plasmon excitation phenomena induced by near field probes, being a central issue for the design of optical devices and photonic circuits.

  16. On the valence model for radiative capture

    We give several parametrizations for the elastic scattering and radiative capture cross sections for low neutron bombarding energy and discuss the relationship between the corresponding resonance parameters. We then peform an extensive investigation of the valence radiative capture model of Lane and Lynn. This model is formulated here in the frame of the shell-model approach. We exhibit the similarities and differences between our results and those derived from the R-matrix approach by Lane and Lynn on the one hand and from the optical-model approach by Lane and Mughabghab on the other hand. Particular attention is paid to the choice of the average potential well in the shell model approach, in relation to the proper way to identify theoretical quantities and phenomenological parameters. We show that practically equivalent results can be obtained from a complex average potential well and from a suitably chosen real potential well. The following topics are investigated formally and numerically: dependence of the various theoretical expressions on the choice of the (real or complex) average potential well; relative importance of external and internal capture; dependence of photon widths and background cross section on mass number (for thermal energy and for E=100 keV); dependence of the resonance parameters and background cross sections on energy, for A=60; comparison between experimental data and theoretical values for radiative capture on 56Fe and 60Ni. We discuss the conditions of validity of the valence capture model The contribution of the low-lying excited target states is investigated formally and numerically

  17. Large, dispersive photoelectron Fermi edge and the electronic structure of YBa2Cu3O6.9 single crystals measured at 20 K

    We have performed angle-integrated photoemission measurements at 20 K on well-oxygenated (Tc=92 K) single crystals of YBa2Cu3O6.9 cleaved n situ, and find a relatively large, resolution-limited Fermi edge which shows large amplitude variations with photon energy, indicative of band-structure final-state effects. Some dispersion is seen even in our angle-integrated measurements. Our best estimate of N(EF) per Cu atom is that it is about 20% that of Cu metal with about a 20-80 mix of Cu 3d and O 2p orbitals. Dispersive and final-state effects are seen throughout the valence bands. The line shapes of the spectra as a function of photon energy are very well reproduced by band-structure predictions, indicating a correct mix of 2p and 3d orbitals in the calculations, while the energy positions of the peak agree with calculated bands to within ∼0.5 eV. We conclude that a Fermi-liquid approach to conductivity is appropriate

  18. Gastric Banding

    ... gastric banding before deciding to have the procedure. Advertisements for a device or procedure may not include ... feeds Follow FDA on Twitter Follow FDA on Facebook View FDA videos on YouTube View FDA photos ...

  19. Interpretation of monoclinic hafnia valence electron energy-loss spectra by time-dependent density functional theory

    Hung, L.; Guedj, C.; Bernier, N.; Blaise, P.; Olevano, V.; Sottile, F.

    2016-04-01

    We present the valence electron energy-loss spectrum and the dielectric function of monoclinic hafnia (m -HfO2) obtained from time-dependent density-functional theory (TDDFT) predictions and compared to energy-filtered spectroscopic imaging measurements in a high-resolution transmission-electron microscope. Fermi's golden rule density-functional theory (DFT) calculations can capture the qualitative features of the energy-loss spectrum, but we find that TDDFT, which accounts for local-field effects, provides nearly quantitative agreement with experiment. Using the DFT density of states and TDDFT dielectric functions, we characterize the excitations that result in the m -HfO2 energy-loss spectrum. The sole plasmon occurs between 13 and 16 eV, although the peaks ˜28 and above 40 eV are also due to collective excitations. We furthermore elaborate on the first-principles techniques used, their accuracy, and remaining discrepancies among spectra. More specifically, we assess the influence of Hf semicore electrons (5 p and 4 f ) on the energy-loss spectrum, and find that the inclusion of transitions from the 4 f band damps the energy-loss intensity in the region above 13 eV. We study the impact of many-body effects in a DFT framework using the adiabatic local-density approximation (ALDA) exchange-correlation kernel, as well as from a many-body perspective using "scissors operators" matched to an ab initio G W calculation to account for self-energy corrections. These results demonstrate some cancellation of errors between self-energy and excitonic effects, even for excitations from the Hf 4 f shell. We also simulate the dispersion with increasing momentum transfer for plasmon and collective excitation peaks.

  20. Teaching Valence Shell Electron Pair Repulsion (VSEPR) Theory

    Talbot, Christopher; Neo, Choo Tong

    2013-01-01

    This "Science Note" looks at the way that the shapes of simple molecules can be explained in terms of the number of electron pairs in the valence shell of the central atom. This theory is formally known as valence shell electron pair repulsion (VSEPR) theory. The article explains the preferred shape of chlorine trifluoride (ClF3),…

  1. On the Relationship between Value Orientation, Valences, and Academic Achievement

    Fries, Stefan; Schmid, Sebastian; Hofer, Manfred

    2007-01-01

    Value orientations are believed to influence learning in school. We assume that this influence is mediated by the valences attached to specific school subjects. In a questionnaire study (704 students from 36 classes) achievement and well-being value orientations were measured. Students also rated valence scales for the school subjects German and…

  2. Abnormal physics of group-II telluride system:valence contribution of d electrons

    Duan He; Dong You-Zhong; Huang Yan; Chen Xiao-Shuang

    2011-01-01

    The physical trend of group-II tellurides is unexpected and contrary to the conventional wisdom. The present firstprinciples calculations give fundamental insights into the extent to which group-II telluride compounds present special properties upon mixing the d valence character.Our results provide explanations for the unexpected experimental observations based on the abnormal binding ordering of metal d electrons and their strong perturbation to the band edge states. The insights into the binary tellurides are useful for the study and control of the structural and chemical perturbation in their ternary alloys and heterostructures.

  3. Structure and Properties of CeRhSn - a Valence Fluctuating System

    X ray diffraction studies have been performed on a CeRhSn single crystal and its anomalous unit-cell volume was confirmed. This, together with temperature dependence of magnetic susceptibility indicate valence-fluctuating behaviour of Ce ions. Band structure calculations support such a behaviour. Anomalous value of the quadrupole interaction constant derived from 119Sn Moessbauer spectroscopy is observed. Ac and dc magnetic susceptibility investigations as well as preliminary resistivity measurements evidence that this compound does not order magnetically down to 2 K, but one of our samples is superconducting with a transition temperature of 6.5 K. (author)

  4. Valence states and electronic structures of Co and Mn substituted spin gapless semiconductor PbPdO2

    Electronic structures of Pb(Pd0.9T0.1)O2 (T = Mn, Co) spin gapless semiconductors have been investigated by employing soft X-ray absorption spectroscopy (XAS) and photoemission spectroscopy (PES). The valence states of Co and Mn ions are found to be mixed-valent (∼2.7) and tetravalent, respectively. The measured valence-band PES and O 1s XAS spectra show that both PbPdO2 and PbPd0.9Co0.1O2 are small-gap semiconductors. This finding is supported by the calculated band structures, obtained in the density functional theory with the modified Becke-Johnson potential (mBJ) scheme. This work also shows evidence for the existence of the phase separation in Mn-substituted PbPd0.9Mn0.1O2

  5. New Kronig-Penney Equation Emphasizing the Band Edge Conditions

    Szmulowicz, Frank

    2008-01-01

    The Kronig-Penney problem is a textbook example for discussing band dispersions and band gap formation in periodic layered media. For example, in photonic crystals, the behaviour of bands next to the band edges is important for further discussions of such effects as inhibited light emission, slow light and negative index of refraction. However,…

  6. Hole-ion Mixed Conduction of Orientation-Controlled BaPrO3-δ Thin Film with Mixed Valence States

    Higuchi, Tohru; Oda, Asuka; Tsuchiya, Takashi; Suetsugu, Takaaki; Suzuki, Naoya; Yamaguchi, Shohei; Minohara, Makoto; Kobayashi, Masaki; Horiba, Koji; Kumigashira, Hiroshi

    2015-11-01

    An in-plane-oriented BaPrO3-δ thin film with mixed valence states has been prepared on an Al2O3(0001) substrate by RF magnetron sputtering. With increasing crystallization temperature (Tsub), the lattice constant decreases and the orientation changes from the a-axis to the b-axis. The thin film prepared above Tsub = 800 °C exhibits a higher proton conductivity than bulk ceramics. The conductivity below 400 °C decreases with oxygen gas partial pressure, indicating the existence of hole-ion mixed conduction. The valence band consists of O 2p states hybridized with the Pr4+ (4f0) and Pr3+ (4f1L) states, which are closely related to the mixed conduction. The energy difference between the top of the valence band and the Fermi level corresponds to the activation energy of holes for the total conductivity below 400 °C.

  7. Spectroscopic and redox studies of valence-delocalized [Fe2S2](+) centers in thioredoxin-like ferredoxins.

    Subramanian, Sowmya; Duin, Evert C; Fawcett, Sarah E J; Armstrong, Fraser A; Meyer, Jacques; Johnson, Michael K

    2015-04-01

    Reduced forms of the C56S and C60S variants of the thioredoxin-like Clostridium pasteurianum [Fe2S2] ferredoxin (CpFd) provide the only known examples of valence-delocalized [Fe2S2](+) clusters, which constitute a fundamental building block of all higher nuclearity Fe-S clusters. In this work, we have revisited earlier work on the CpFd variants and carried out redox and spectroscopic studies on the [Fe2S2](2+,+) centers in wild-type and equivalent variants of the highly homologous and structurally characterized Aquifex aeolicus ferredoxin 4 (AaeFd4) using EPR, UV-visible-NIR absorption, CD and variable-temperature MCD, and protein-film electrochemistry. The results indicate that the [Fe2S2](+) centers in the equivalent AaeFd4 and CpFd variants reversibly interconvert between similar valence-localized S = 1/2 and valence-delocalized S = 9/2 forms as a function of pH, with pKa values in the range 8.3-9.0, because of protonation of the coordinated serinate residue. However, freezing high-pH samples results in partial or full conversion from valence-delocalized S = 9/2 to valence-localized S = 1/2 [Fe2S2](+) clusters. MCD saturation magnetization data for valence-delocalized S = 9/2 [Fe2S2](+) centers facilitated determination of transition polarizations and thereby assignments of low-energy MCD bands associated with the Fe-Fe interaction. The assignments provide experimental assessment of the double exchange parameter, B, for valence-delocalized [Fe2S2](+) centers and demonstrate that variable-temperature MCD spectroscopy provides a means of detecting and investigating the properties of valence-delocalized S = 9/2 [Fe2S2](+) fragments in higher nuclearity Fe-S clusters. The origin of valence delocalization in thioredoxin-like ferredoxin Cys-to-Ser variants and Fe-S clusters in general is discussed in light of these results. PMID:25790339

  8. Valence XPS structure and chemical bond in Cs2UO2Cl4

    Teterin Yury A.

    2016-01-01

    Full Text Available Quantitative analysis was done of the valence electrons X-ray photoelectron spectra structure in the binding energy (BE range of 0 eV to ~35 eV for crystalline dicaesium tetrachloro-dioxouranium (VI (Cs2UO2Cl4. This compound contains the uranyl group UO2. The BE and structure of the core electronic shells (~35 eV-1250 eV, as well as the relativistic discrete variation calculation results for the UO2Cl4(D4h cluster reflecting U close environment in Cs2UO2Cl4 were taken into account. The experimental data show that many-body effects due to the presence of cesium and chlorine contribute to the outer valence (0-~15 eV BE spectral structure much less than to the inner valence (~15 eV-~35 eV BE one. The filled U5f electronic states were theoretically calculated and experimentally confirmed to be present in the valence band of Cs2UO2Cl4. It corroborates the suggestion on the direct participation of the U5f electrons in the chemical bond. Electrons of the U6p atomic orbitals participate in formation of both the inner (IVMO and the outer (OVMO valence molecular orbitals (bands. The filled U6p and the O2s, Cl3s electronic shells were found to make the largest contributions to the IVMO formation. The molecular orbitals composition and the sequence order in the binding energy range 0 eV-~35 eV in the UO2Cl4 cluster were established. The experimental and theoretical data allowed a quantitative molecular orbitals scheme for the UO2Cl4 cluster in the BE range 0-~35 eV, which is fundamental for both understanding the chemical bond nature in Cs2UO2Cl4 and the interpretation of other X-ray spectra of Cs2UO2Cl4. The contributions to the chemical binding for the UO2Cl4 cluster were evaluated to be: the OVMO contribution - 76%, and the IVMO contribution - 24 %.

  9. Hetero-gate-dielectric double gate junctionless transistor (HGJLT) with reduced band-to-band tunnelling effects in subthreshold regime

    We propose a hetero-gate-dielectric double gate junctionless transistor (HGJLT), taking high-k gate insulator at source side and low-k gate insulator at drain side, which reduces the effects of band-to-band tunnelling (BTBT) in the sub-threshold region. A junctionless transistor (JLT) is turned off by the depletion of carriers in the highly doped thin channel (device layer) which results in a significant band overlap between the valence band of the channel region and the conduction band of the drain region, due to off-state drain bias, that triggers electrons to tunnel from the valence band of the channel region to the conduction band of the drain region leaving behind holes in the channel. These effects of band-to-band tunnelling increase the sub-threshold leakage current, and the accumulation of holes in the channel forms a parasitic bipolar junction transistor (n–p–n BJT for channel JLT) in the lateral direction by the source (emitter), channel (base) and drain (collector) regions in JLT structure in off-state. The proposed HGJLT reduces the subthreshold leakage current and suppresses the parasitic BJT action in off-state by reducing the band-to-band tunnelling probability. (semiconductor devices)

  10. An Ag3PO4/nitridized Sr2Nb2O7 composite photocatalyst with adjustable band structures for efficient elimination of gaseous organic pollutants under visible light irradiation.

    Guo, Jianjun; Zhou, Han; Ouyang, Shuxin; Kako, Tetsuya; Ye, Jinhua

    2014-07-01

    A new Ag3PO4/nitridized Sr2Nb2O7 (N: 0-6.18 wt%) heterojunction was designed to eliminate gaseous pollutants under visible light irradiation. The phase compositions, optical properties, and morphologies of the heterojunction photocatalysts were systematically investigated via powder X-ray diffraction, UV-visible absorption spectroscopy, scanning electron microscopy, energy-dispersive X-ray spectroscopy, and transmission electron microscopy. Calculations of the electronic structure indicated that the top of the valance band of Sr2Nb2O7 could be raised by nitrogen doping. Therefore, the electronic structure of the Ag3PO4/nitridized Sr2Nb2O7 composite photocatalysts could be continually changed by controlling the amount of nitrogen in nitridized Sr2Nb2O7. Photocatalytic degradation of isopropyl alcohol (IPA) was carried out to test the photocatalytic activity of the heterojunction. The highest activity (CO2 evolution rate, 10.32 ppm h(-1)) was observed over the Ag3PO4/nitridized Sr2Nb2O7 heterojunction prepared by nitridation of Sr2Nb2O7 (SNO) at 1023 K. The CO2 evolution rate over the heterojunction was about 40 times higher than that over pure Ag3PO4 (CO2 evolution rate, 0.26 ppm h(-1)) under visible light irradiation. An investigation of the energy-band structure via valence band X-ray photoelectron spectroscopy indicated that the conduction band (CB) and valence band (VB) of Ag3PO4 are both more positive than those of nitridized Sr2Nb2O7, which facilitates the separation and transfer of photogenerated electrons and holes between the two photocatalysts. By continually adjusting the electronic structures, an optimal band gap for the nitridized Sr2Nb2O7 of 2.15 eV was obtained, and the potential of the valance band was +1.88 eV. PMID:24847986

  11. Strongly correlated impurity band superconductivity in diamond: X-ray spectroscopic evidence

    G. Baskaran

    2006-01-01

    Full Text Available In a recent X-ray absorption study in boron doped diamond, Nakamura et al. have seen a well isolated narrow boron impurity band in non-superconducting samples and an additional narrow band at the chemical potential in a superconducting sample. We interpret the beautiful spectra as evidence for upper Hubbard band of a Mott insulating impurity band and an additional metallic 'mid-gap band' of a conducting 'self-doped' Mott insulator. This supports the basic framework of a recent theory of the present author of strongly correlated impurity band superconductivity (impurity band resonating valence bond, IBRVB theory in a template of a wide-gap insulator, with no direct involvement of valence band states.

  12. A study of the valence shell spectroscopic and thermodynamic properties of trifluoronitrosomethane cations

    Highlights: ► Fragmentation processes in CF3NO have been studied using mass spectrometry. ► Singly charged atomic fragments have been observed. ► Experimental appearance energies have been compared to thermochemical estimates. ► Hartree Fock transition energies and oscillator strengths have been calculated. - Abstract: A time-of-flight mass spectrometry study has been carried out to investigate the fragmentation processes occurring in trifluoronitrosomethane (CF3NO) as a result of valence shell photoionisation. Synchrotron radiation has been used to record spectra in the photon energy range ∼10–42 eV, and appearance energies have been determined for 10 fragment ions. At high excitation energies, singly charged atomic fragments have been observed. For the main dissociation channels, leading to the formation of NO+, CF2+ or CF3+, the experimental appearance energies have been compared with thermochemical estimates, and a satisfactory agreement has been found. Structure observed in the total ion yield curve has been interpreted with the aid of excited state transition energies and oscillator strengths obtained in a time-dependent Hartree Fock calculation. The theoretical results show that configuration interaction strongly affects many of the valence states. A HeI excited photoelectron spectrum of CF3NO has been measured and the orbital ionisation energies have been compared with theoretical values computed using the Outer Valence Green’s Function approach. A large Franck–Condon gap is observed between the 12a′ (n-) and the 11a′ state bands, in accord with the calculated vertical ionisation energies of 10.87 and 16.32 eV for the 12a′ (n−) and the 11a′ (n+) orbitals, respectively. In the ion yield curve, the corresponding energy range is strongly influenced by autoionising valence states.

  13. Chemical dispersants

    Rahsepar, Shokouhalsadat; Smit, Martijn P.J.; Murk, Albertinka J.; Rijnaarts, Huub H.M.; Langenhoff, Alette A.M.

    2016-01-01

    Chemical dispersants were used in response to the Deepwater Horizon oil spill in the Gulf of Mexico, both at the sea surface and the wellhead. Their effect on oil biodegradation is unclear, as studies showed both inhibition and enhancement. This study addresses the effect of Corexit on oil biodeg

  14. A study of the valence shell electronic structure and photoionisation dynamics of meta-dichlorobenzene and meta-bromochlorobenzene

    Highlights: ► Electronic structure and photoionisation dynamics of mDCB and mBCB have been studied. ► Dynamics affected by halogen atom Cooper minimum. ► Many-body effects influence inner valence shell ionisation. - Abstract: A combined experimental and theoretical investigation has been performed to study the valence shell electronic structure and photoionisation dynamics of meta-dichlorobenzene and meta-bromochlorobenzene. Angle resolved photoelectron spectra of meta-dichlorobenzene have been recorded using synchrotron radiation in the photon energy range from close to threshold to 100 eV. These have enabled photoelectron anisotropy parameters and branching ratios to be derived. The continuum multiple scattering approach has been employed to calculate photoionisation partial cross-sections and photoelectron angular distributions of the outer valence orbitals of meta-dichlorobenzene. A comparison between the corresponding experimental and theoretical results has demonstrated that ionisation from some of the orbitals is influenced by the Cooper minimum associated with the chlorine atom. Ionisation energies and spectral intensities evaluated with the third-order algebraic diagrammatic construction approximation for the one-particle Green’s function and the outer valence Green’s function approaches have allowed the features observed in the complete valence shell photoelectron spectra of meta-dichlorobenzene and meta-bromochlorobenzene to be interpreted. Many-body phenomena strongly influence ionisation from the inner valence orbitals and lead to the intensity associated with a particular orbital being redistributed amongst numerous satellites. High resolution photoelectron spectra have been recorded with HeI radiation. Vibrational structure has been observed in some of the photoelectron bands and tentative assignments have been proposed

  15. Positron annihilation with core and valence electrons

    Green, D G

    2015-01-01

    $\\gamma$-ray spectra for positron annihilation with the core and valence electrons of the noble gas atoms Ar, Kr and Xe is calculated within the framework of diagrammatic many-body theory. The effect of positron-atom and short-range positron-electron correlations on the annihilation process is examined in detail. Short-range correlations, which are described through non-local corrections to the vertex of the annihilation amplitude, are found to significantly enhance the spectra for annihilation on the core orbitals. For Ar, Kr and Xe, the core contributions to the annihilation rate are found to be 0.55\\%, 1.5\\% and 2.2\\% respectively, their small values reflecting the difficulty for the positron to probe distances close to the nucleus. Importantly however, the core subshells have a broad momentum distribution and markedly contribute to the annihilation spectra at Doppler energy shifts $\\gtrsim3$\\,keV, and even dominate the spectra of Kr and Xe at shifts $\\gtrsim5$\\,keV. Their inclusion brings the theoretical ...

  16. Solvatochromism and piezochromism of pentacyanoferrates(II) and of mixed valence iron(II)—iron(III) and ruthenium(II)—ruthenium(III) species

    Burgess, J.

    1989-01-01

    Pressure effects on the MLCT bands of the pyrazine- and 4-cyanopyridine-pentacyanoferrate(II) anions have been established. The relation of these piezochromic effects to the solvatochromism of each complex is put into the correlation between these parameters developed for other d6 ternary complexes. The conformance of piezochromic and solvatochromic efrects on MMCT bands for diiron and diruthenium mixed valence complexes to this correlation is examined.

  17. Valence Bond Glass Phase in the Diluted Kagome Antiferromagnets

    Singh, R. R. P.

    2010-01-01

    We present a theory for site dilution in the Valence Bond Crystal Phase of the Kagome Lattice Heisenberg Model. The presence of an empty site leads to strong singlet bond across the impurity. It also creates a free spin, which delocalizes inside the unit cell. Finite concentration of quenched impurities leads to a Valence Bond Glass phase. This phase has short-range Valence Bond order, no spin-gap, large spin susceptibilities, linear specific heat due to two-level systems, as well as singlet ...

  18. Valence, magnetism and conduction in the intermediate valence compounds: the case SmB6

    In some rare earth based compounds, the 4f level is situated so close to the Fermi level that the valence of the compound can become intermediate between two integer values. The so called 'intermediate valence' compound of Samarium hexaboride (SmB6) is one typical example of the exciting physics which can result from this quantum equilibrium between two valence configurations. The first configuration (Sm2+) corresponds to an insulating and non magnetic state whereas the second one (Sm3+) would theoretically give a magnetic and metallic ground state. This dissertation deals with the influence of pressure on this equilibrium. Specific heat measurements under pressure evidenced a new long range magnetic ordering for pressures higher than pc ∼ 10 GPa. On another hand, transport measurements measured for the first time in good conditions of hydrostatics found a reliable and reproducible critical pressure for the insulator to metal transition equal to pc. The phase diagram of SmB6 is now well known and the observation for the first time of a magnetic anomaly in the high pressure resistivity curves certifies that the onset of the magnetic phase really coincide with the closure of the gap. This change at the critical pressure pc is discussed in a general frame taking into account the Kondo lattice temperature as a key parameter for the renormalization of the wavefunction from one integer configuration to the other whereas the valence itself is still intermediate. This general idea seems to be valid also for other systems studied in this dissertation like SmS or TmSe and could even be valid for more general cases (Ytterbium, Cerium). In the same time, resistivity measurements under uniaxial stress were undertaken. The result is a strong anisotropy effect observed on the pressure dependence of the residual resistivity in the compound SmB6. The comparison with the transport under hydrostatic conditions enables us to consider a new idea for the nature of the gap, considering

  19. Valence state change and defect centers induced by infrared femtosecond laser in Yb:YAG crystals

    Wang, Xinshun; Liu, Yang; Zhao, Panjuan; Guo, Zhongyi; Li, Yan; Qu, Shiliang

    2015-04-01

    The broad band upconversion luminescence in Yb3+:YAG crystal has been observed in experiments under the irradiation of focused infrared femtosecond laser. The dependence of the fluorescence intensity on the pump power shows that the upconversion luminescence is due to simultaneous two-photon absorption process, which indicates that the broad emission bands at 365 and 463 nm could be assigned to the 5d → 4f transitions of Yb2+ ions and the one at 692 nm could be attributed to the electron-hole recombination process on (Yb2+-F+) centers. The absorption spectra of the Yb:YAG crystal samples before and after femtosecond laser irradiation, and after further annealing reveal that permanent valence state change of Yb ions from Yb3+ to Yb2+ and (Yb2+-F+) centers have been induced by infrared femtosecond laser irradiation in Yb3+:YAG crystal.

  20. Valence state change and defect centers induced by infrared femtosecond laser in Yb:YAG crystals

    The broad band upconversion luminescence in Yb3+:YAG crystal has been observed in experiments under the irradiation of focused infrared femtosecond laser. The dependence of the fluorescence intensity on the pump power shows that the upconversion luminescence is due to simultaneous two-photon absorption process, which indicates that the broad emission bands at 365 and 463 nm could be assigned to the 5d → 4f transitions of Yb2+ ions and the one at 692 nm could be attributed to the electron-hole recombination process on (Yb2+-F+) centers. The absorption spectra of the Yb:YAG crystal samples before and after femtosecond laser irradiation, and after further annealing reveal that permanent valence state change of Yb ions from Yb3+ to Yb2+ and (Yb2+-F+) centers have been induced by infrared femtosecond laser irradiation in Yb3+:YAG crystal

  1. Theoretical Magnon Dispersion Curves for Gd

    Lindgård, Per-Anker; Harmon, B. N.; Freeman, A. J.

    1975-01-01

    The magnon dispersion curve of Gd metal has been determined from first principles by use of augmented-plane-wave energy bands and wave functions. The exchange matrix elements I(k⃗, k⃗′) between the 4f electrons and the conduction electrons from the first six energy bands were calculated under the...

  2. Valence density of states of group IVA transition-metal dichalcogenides

    The valence densities of states (VDOS) of the IVA transition-metal dichalcogenides ZrS2, ZrSe2, TiSe2 are calculated using the Gilat-Raubenheimer method and analysed in detail VDOS based on quadratic Lagrangian interpolation (QLI) of the energies evaluated in the final self-consistent symmetrised OPW (SCSOPW) potential at 131 symmetry independent k points are found to show close resemblance to XPS measurements and recent LCAO VDOS. Using an analysis based on the division of the SCSOPW QLI VDOS into partial VDOS from individual bands we find that four pairs of valence bands (1-2, 3-4, 5-6 and 7-8) give rise to four main peaks of SCSOPW QLI VDOS. A similar analysis shows that the use of the Slater-Koster interpolation caused some artificial deep valleys into the earlier SCSOPW LCAO VDOS. The methods used to calculate SCSOPW QLI VDOS and SCSOPW LCAO VDOS are also described. (author)

  3. Study on the energy band structure and photoelectrochemical performances of spinel Li4Ti5O12

    Highlights: • Spinel Li4Ti5O12 possesses more positive potential of valence band and wider band gap than TiO2. • Spinel Li4Ti5O12 displays typical n-type semiconductor characteristic and excellent UV-excitateded photocatalysis activity. • Our preliminary study will open new perspectives in investigation of other lithium-based compounds for new photocatalysts. - Abstract: Energy band structure, photoelectrochemical performances and photocatalysis activity of spinel Li4Ti5O12 are investigated for the first time in this paper. Li4Ti5O12 possesses more positive valence band potential and wider band gap than TiO2 due to its valence band consisting of Li1s and Ti3d orbitals mixed with O2p. Li4Ti5O12 shows typical photocatalysis material characteristics and excellent photocatlytic activity under UV irradiation

  4. Core and valence thermal vibrations in diamond, silicon, and germanium

    Saravanan, R. (School of Physics, Madurai Kamaraj Univ. (India)); Balamurugan, P. (School of Physics, Madurai Kamaraj Univ. (India)); Mohanlal, S.K. (School of Physics, Madurai Kamaraj Univ. (India))

    1994-08-01

    An analysis is made using published X-ray data, for the thermal vibrations in diamond, silicon, and germanium. The overall thermal vibration is split into core and valence contributions, because valence electrons can oscillate with different phase and amplitude than core electrons due to bond polarizability. Using indigenously developed computer programs the published data are analyzed. In the first phase, the overall Debye-Waller factor of diamond, Si, and Ge together with scaling and extinction factors are refined using the method of least squares. In the second phase, the core and valence contributions of the harmonic temperature factor are evaluated. Finally, in the third phase, the core and valence contributions of the anharmonic temperature factor are evaluated. The error in the fitting procedure is less than 1% for Si and Ge and about 3% for diamond. (orig.)

  5. Photodissociation of carbon dioxide in singlet valence electronic states. II. Five state absorption spectrum and vibronic assignment

    Grebenshchikov, Sergy Yu

    2013-01-01

    The absorption spectrum of CO$_2$ in the wavelength range 120\\,nm --- 160\\,nm is analyzed by means of quantum mechanical calculations performed using vibronically coupled PESs of five singlet valence electronic states and the coordinate dependent transition dipole moment vectors. The thermally averaged spectrum, calculated for T=190\\,K via Boltzmann averaging of optical transitions from many initial rotational states, accurtely reproduces the experimental spectral envelope, consisting of a low and a high energy band, the positions of the absorption maxima, their FWHMs, peak intensities, and frequencies of diffuse structures in each band. Contributions of the vibronic interactions due to Renner-Teller coupling, conical intersections, and the Herzberg-Teller effect are isolated and the calculated bands are assigned in terms of adiabatic electronic states. Finally, diffuse structures in the calculated bands are vibronically assigned using wave functions of the underlying resonance states. It is demonstrated that...

  6. Electronic structure and thermoelectric properties of half-Heusler compounds with eight electron valence count—KScX (X = C and Ge)

    Ciftci, Yasemin O.; Mahanti, Subhendra D.

    2016-04-01

    Electronic band structure and structural properties of two representative half-Heusler (HH) compounds with 8 electron valence count (VC), KScC and KScGe, have been studied using first principles methods within density functional theory and generalized gradient approximation. These systems differ from the well studied class of HH compounds like ZrNiSn and ZrCoSb which have VC = 18 because of the absence of d electrons of the transition metal atoms Ni and Co. Electronic transport properties such as Seebeck coefficient (S), electrical conductivity (σ), electronic thermal conductivity (κe) (the latter two scaled by electronic relaxation time), and the power factor (S2σ) have been calculated using semi-classical Boltzmann transport theory within constant relaxation time approximation. Both the compounds are direct band gap semiconductors with band extrema at the X point. Their electronic structures show a mixture of heavy and light bands near the valance band maximum and highly anisotropic conduction and valence bands near the band extrema, desirable features of good thermoelectric. Optimal p- or n-type doping concentrations have been estimated based on thermopower and maximum power factors. The optimum room temperature values of S are ˜1.5 times larger than that of the best room temperature thermoelectric Bi2Te3. We also discuss the impact of the band structure on deviations from Weidemann-Franz law as one tunes the chemical potential across the band gap.

  7. Extended Quantum Dimer Model and novel valence-bond phases

    Nakata, Kouki; Totsuka, Keisuke

    2011-01-01

    We extend the quantum dimer model (QDM) introduced by Rokhsar and Kivelson so as to construct a concrete example of the model which exhibits the first-order phase transition between different valence-bond solids suggested recently by Batista and Trugman and look for the possibility of other exotic dimer states. We show that our model contains three exotic valence-bond phases (herringbone, checkerboard and dimer smectic) in the ground-state phase diagram and that it realizes the phase transiti...

  8. Mn 3s exchange splitting in mixed-valence manganites.

    Galakhov, V. R.; Demeter, M.; Bartkowski, S.; Neumann, M.; Ovechkina, N. A.; Kurmaev, E. Z.; Lobachevskaya, N. I.; Mukovskii, Ya. M.; Mitchell, J.; Ederer, D. L.; Russian Academy of Sciences; Univ. of Osnabruck; Moscow State Steel and Alloys Inst.; Tulane Univ.

    2002-03-15

    We present Mn 3s x-ray photoelectron spectra of manganese oxides with the Mn formal valency from 2+ to 4+. We found that the Sr{sup 2+} doping or cation deficiency in manganites do not change the Mn 3s splitting in manganites with the Mn formal valency from 3.0+ to 3.3+. We suggest that doping holes are localized in O 2p states.

  9. Complex verbs, simple alternations: valency and verb classes in Jaminjung.

    Schultze-Berndt, Eva

    2012-01-01

    This chapter investigates valency patterns in Jaminjung, a language of the small Jaminjungan (or Western Mirndi) subgroup of the geographically discontinuous Mirndi language family of Northern Australia. Jaminjung is a typical “Non-Pama-Nyungan” language in that grammatical roles are indicated both by case markers and by pronominal indices (for subject and object) on inflecting verbs. Its most interesting property from the point of view of investigating valency, however, is the prevalence of ...

  10. Valence, arousal and cognitive control: A voluntary task switching study

    JelleDemanet

    2011-11-01

    Full Text Available The present study focused on the interplay between arousal, valence and cognitive control. To this end, we investigated how arousal and valence associated with affective stimuli influenced cognitive flexibility when switching between tasks voluntarily. Three hypotheses were tested. First, a valence hypothesis that states that the positive valence of affective stimuli will facilitate both global and task-switching performance because of increased cognitive flexibility. Second, an arousal hypothesis that states that arousal, and not valence, will specifically impair task-switching performance by strengthening the previously executed task-set. Third, an attention hypothesis that states that both cognitive and emotional control ask for limited attentional resources, and predicts that arousal will impair both global and task-switching performance. The results showed that arousal affected task-switching but not global performance, possibly by phasic modulations of the noradrenergic system that reinforces the previously executed task. In addition, positive valence only affected global performance but not task-switching performance, possibly by phasic modulations of dopamine that stimulates the general ability to perform in a multitasking environment.

  11. Valence fluctuation in CeMo{sub 2}Si{sub 2}C

    Paramanik, U.B.; Anupam [Department of Physics, Indian Institute of Technology, Kanpur 208 016 (India); Burkhardt, U. [Max-Planck Institute for Chemical Physics of Solids, 01187 Dresden (Germany); Prasad, R. [Department of Physics, Indian Institute of Technology, Kanpur 208 016 (India); Geibel, C. [Max-Planck Institute for Chemical Physics of Solids, 01187 Dresden (Germany); Hossain, Z., E-mail: zakir@iitk.ac.in [Department of Physics, Indian Institute of Technology, Kanpur 208 016 (India)

    2013-12-15

    Highlights: •Evidence for valence fluctuation of Ce ions. •XAS provides average formal LIII valence of Ce. •Kadowaki Woods ratio and Sommerfeld Wilson ratio indicate Fermi-liquid behavior. •DFT calculations reveal strong hybridization between Ce 4f and Mo 4d states. -- Abstract: We report on the valence fluctuation of Ce in CeMo{sub 2}Si{sub 2}C as studied by means of magnetic susceptibility χ(T), specific heat C(T), electrical resistivity ρ(T) and X-ray absorption spectroscopy. Powder X-ray diffraction revealed that CeMo{sub 2}Si{sub 2}C crystallizes in CeCr{sub 2}Si{sub 2}C-type layered tetragonal crystal structure (space group P4/mmm). The unit cell volume of CeMo{sub 2}Si{sub 2}C deviates from the expected lanthanide contraction, indicating non-trivalent state of Ce ions in this compound. The observed weak temperature dependence of the magnetic susceptibility and its low value indicate that Ce ions are in valence fluctuating state. The formal L{sub III} Ce valence in CeMo{sub 2}Si{sub 2}C〈ν{sup ∼}〉=3.14 as determined from X-ray absorption spectroscopy measurement is well below the value 〈ν{sup ∼}〉≃3.4 in tetravalent Ce compound CeO{sub 2}. The temperature dependence of specific heat does not show any anomaly down to 1.8 K which rules out any magnetic ordering in the system. The Sommerfeld coefficient obtained from the specific heat data is γ = 23.4 mJ/mol K{sup 2}. The electrical resistivity follows the T{sup 2} behavior in the low temperature range below 35 K confirming a Fermi liquid behavior. Accordingly both the Kadowaki Woods ratio A/γ{sup 2} and the Sommerfeld Wilson ratio χ(0)/γ are in the range expected for Fermi-liquid systems. In order to get some information on the electronic states, we calculated the band structure within the density functional theory, eventhough this approach is not able to treat 4f electrons accurately. The non-f electron states crossing the Fermi level have mostly Mo 4d character. They provide the

  12. Character Disposition and Behavior Type: Influences of Valence on Preschool Children's Social Judgments

    Jones, Elaine F.; Tobias, Marvin; Pauley, Danielle; Thomson, Nicole Renick; Johnson, Shawana Lewis

    2009-01-01

    The authors studied the influences of valence information on preschool children's (n = 47) moral (good or bad), liking (liked or disliked by a friend), and consequence-of-behavior (reward or punishment) judgments. The authors presented 8 scenarios describing the behavior valence, positive valence (help, share), negative valence (verbal insult,…

  13. Particle-phonon excitations in valence-neutron and valence-proton nuclei around 146Gd

    The present thesis deals with the one-valence-particle nuclei 147Tb and 151Er. The main purpose of the study was, to study characteristic properties of the particle-phonon excitations of these nuclei. In the one-valence-proton nucleus 147Tb from the πh11/2x3- septet only the 15/2+ and 17/2+ Yrast states were known, which underly a strong diagonal exchange interaction. At mass separators in β decay experiments of the 1/2+ and the 11/2-147Dy activities and in in-beam experiments layed out on excitation of states above the Yrast line with 6Li beams the nucleus 147Tb was spectroscoped. The combination of these three data sets made the nearly complete covering of the spin range from 1/2 to 27/2 of the low-lying states in 147Tb possible. At the whole in this nucleus more than 100 hitherto unknown states could be placed and farly characterized. The unusually manifold data allowed to identify beside the complete πh11/2x3- septet also very much further particlexphonon states. Furthermore in the excitation range between 2.5 and 4 MeV numerous three-quasiparticle excitations were observed and in very sufficient way described by parameter-free shell-model calculations. A further important result is the manifestation of a neutron-one-particle-one-hole state with I=27/2, which lies with 3.7 MeV excitation close to the Yrast line. (orig./HSI)

  14. Valence band states in Si-based p-type delta-doped field effect transistors

    Martinez-Orozco, J C; Vlaev, Stoyan J, E-mail: jcmover@correo.unam.m [Unidad Academica de Fisica, Universidad Autonoma de Zacatecas, Calzada Solidaridad esquina con Paseo la Bufa S/N, C.P. 98060, Zacatecas, Zac. (Mexico)

    2009-05-01

    We present tight-binding calculations of the hole level structure of delta-doped Field Effect Transistor in a Si matrix within the first neighbors sp{sup 3}s* semi-empirical tight-binding model including spin. We employ analytical expressions for Schottky barrier potential and the p-type delta-doped well based on a Thomas-Fermi approximation, we consider these potentials as external ones, so in the computations they are added to the diagonal terms of the tight-binding Hamiltonian, by this way we have the possibility to study the energy levels behavior as we vary the backbone parameters in the system: the two-dimensional impurity density (p{sub 2d}) of the p-type delta-doped well and the contact voltage (V{sub c}). The aim of this calculation is to demonstrate that the tight-binding approximation is suitable for device characterization that permits us to propose optimal values for the input parameters involved in the device design.

  15. Valence band states in Si-based p-type delta-doped field effect transistors

    We present tight-binding calculations of the hole level structure of δ-doped Field Effect Transistor in a Si matrix within the first neighbors sp3s* semi-empirical tight-binding model including spin. We employ analytical expressions for Schottky barrier potential and the p-type δ-doped well based on a Thomas-Fermi approximation, we consider these potentials as external ones, so in the computations they are added to the diagonal terms of the tight-binding Hamiltonian, by this way we have the possibility to study the energy levels behavior as we vary the backbone parameters in the system: the two-dimensional impurity density (p2d) of the p-type δ-doped well and the contact voltage (Vc). The aim of this calculation is to demonstrate that the tight-binding approximation is suitable for device characterization that permits us to propose optimal values for the input parameters involved in the device design.

  16. Core-level and valence-band photoemission study of granular platinum films

    Photoemission and resistivity measurements have been made on Pt clusters imbedded in an amorphous silicon dioxide matrix. No significant changes in the Pt 4f/sub 7/2/ or 5d/sub 5/2/ core-level shifts or in the density of states per Pt atom at the Fermi level are seen at the percolation threshold. Most of the Pt 4f/sub 7/2/ core-level shift can be explained as a Coulomb effect due to finite cluster size. We speculate that because of the unusually large core-level shifts there may also be charge transfer from the Pt clusters to the silica matrix

  17. Spontaneous volume magnetostriction and non-Stoner behavior of the valence band in pure hcp Gd

    Khmelevskyi, S.; Turek, Ilja; Mohn, P.

    2004-01-01

    Roč. 70, č. 13 (2004), s. 13-17. ISSN 0163-1829 R&D Projects: GA ČR GA106/02/0943 Institutional research plan: CEZ:AV0Z2041904 Keywords : volume magnetostriction * gadolinium Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.075, year: 2004

  18. Theory of valence-band and core-level photoemission from plutonium dioxide

    Kolorenč, Jindřich; Kozub, Agnieszka L.; Shick, Alexander

    Bristol: IOP Publishing Ltd,, 2015, 012054. ISSN 1742-6588. [International Conference on Strongly Correlated Electron Systems 2014 (SCES2014). Grenoble (FR), 07.07.2014-14.07.2014] R&D Projects: GA ČR(CZ) GAP204/10/0330 Institutional support: RVO:68378271 Keywords : electronic-structure calculations * dynamical mean-field theory * Mott insulators * actinides * oxides * photoemission Subject RIV: BM - Solid Matter Physics ; Magnetism

  19. Geometry of magnetic rotational (MR) band-crossing in MR phenomenon

    In this work, a schematic model base on semiclassical (SC) approach of Macchiavelli et.al was proposed to explain MR band-crossing. The MR band-crossing occurs due to the alignment of a pair of valence nucleon and the shear blades re-open to build up a new shear band. Due to the above interpretation of MR band-crossing, the B(M1) value can be calculated when the band changes its structure during crossing. In the present paper, we report semiclassical model to calculate the B(M1) value in the MR band-crossing region

  20. Space-Valence Priming with Subliminal and Supraliminal Words

    Ulrich eAnsorge

    2013-02-01

    Full Text Available To date it is unclear whether (1 awareness-independent non-evaluative semantic processes influence affective semantics and whether (2 awareness-independent affective semantics influence non-evaluative semantic processing. In the current study, we investigated these questions with the help of subliminal (masked primes and visible targets in a space-valence across-category congruence effect. In line with (1, we found that subliminal space prime words influenced valence classification of supraliminal target words (Experiment 1: Classifications were faster with a congruent prime (e.g., the prime ‘up’ before the target ‘happy’ than with an incongruent prime (e.g., the prime ‘up’ before the target ‘sad’. In contrast to (2, no influence of subliminal valence primes on the classification of supraliminal space targets into up- and down-words was found (Experiment 2. Control conditions showed that standard masked response-priming effects were found with both subliminal prime types, and that an across-category congruence effect was also found with supraliminal valence primes and spatial target words. The final Experiment 3 confirmed that the across-category congruence effect indeed reflected priming of target categorization of a relevant meaning category. Together, the data jointly confirmed prediction (1 that awareness-independent non-evaluative semantic priming influences valence judgments.

  1. Theory of Valence Transition in BiNiO3

    Naka, Makoto; Seo, Hitoshi; Motome, Yukitoshi

    2016-02-01

    Motivated by the colossal negative thermal expansion recently found in BiNiO3 , the valence transition accompanied by the charge transfer between the Bi and Ni sites is theoretically studied. We introduce an effective model for Bi -6 s and Ni -3 d orbitals taking into account the valence skipping of Bi cations, and investigate the ground-state and finite-temperature phase diagrams within the mean-field approximation. We find that the valence transition is caused by commensurate locking of the electron filling in each orbital associated with charge and magnetic orderings, and the critical temperature and the nature of the transitions are strongly affected by the relative energy between the Bi and Ni levels and the effective electron-electron interaction in the Bi sites. The obtained phase diagram well explains the temperature- and pressure-driven valence transitions in BiNiO3 and the systematic variation of valence states for a series of Bi and Pb perovskite oxides.

  2. Band-Structure of Thallium by the LMTO Method

    Holtham, P. M.; Jan, J. P.; Skriver, Hans Lomholt

    1977-01-01

    The relativistic band structure of thallium has been calculated using the linear muffin-tin orbital (LMTO) method. The positions and extents of the bands were found to follow the Wigner-Seitz rule approximately, and the origin of the dispersion of the bands was established from the canonical s and...

  3. Valence quark distributions in nucleon at low Q sup 2 in QCD

    Ioffe, B L

    2003-01-01

    Valence u- and d-quarks distributions in proton are calculated in QCD at low Q sup 2 and intermediate x, basing on the operator product expansion (OPE). The imaginary part of the virtual photon scattering amplitude on quark current with proton quantum numbers is considered. The initial and final virtualities p sup 2 sub 1 and p sup 2 sub 2 of the currents are assumed to be large, negative and different, p sup 2 sub 1 not =p sup 2 sub 2. The OPE in p sup 2 sub 1 , p sup 2 sub 2 up to dimension 6 operators was performed. Double dispersion representations in p sup 2 sub 1 , p sup 2 sub 2 of the amplitudes in terms of physical states contributions are used. Putting them to be equal to those calculated in QCD, the sum rules for quark distributions are found. The double Borel transformations are applied to the sum rules. Leading order perturbative corrections are accounted. Valence quark distributions are found: u(x) sub v at 0.15

  4. Inter-band optoelectronic properties in quantum dot structure of low band gap III-V semiconductors

    A generalized theory is developed to study inter-band optical absorption coefficient (IOAC) and material gain (MG) in quantum dot structures of narrow gap III-V compound semiconductor considering the wave-vector (k→) dependence of the optical transition matrix element. The band structures of these low band gap semiconducting materials with sufficiently separated split-off valance band are frequently described by the three energy band model of Kane. This has been adopted for analysis of the IOAC and MG taking InAs, InSb, Hg1−xCdxTe, and In1−xGaxAsyP1−y lattice matched to InP, as example of III–V compound semiconductors, having varied split-off energy band compared to their bulk band gap energy. It has been found that magnitude of the IOAC for quantum dots increases with increasing incident photon energy and the lines of absorption are more closely spaced in the three band model of Kane than those with parabolic energy band approximations reflecting the direct the influence of energy band parameters. The results show a significant deviation to the MG spectrum of narrow-gap materials having band nonparabolicity compared to the parabolic band model approximations. The results reflect the important role of valence band split-off energies in these narrow gap semiconductors

  5. Extended quantum dimer model and novel valence-bond phases

    We extend the quantum dimer model (QDM) introduced by Rokhsar and Kivelson so as to construct a concrete example of the model which exhibits the first-order phase transition between different valence-bond solids suggested recently by Batista and Trugman and look for the possibility of other exotic dimer states. We show that our model contains three exotic valence-bond phases (herringbone, checkerboard and dimer smectic) in the ground-state phase diagram and that it realizes the phase transition from the staggered valence-bond solid to the herringbone. The checkerboard phase has four-fold rotational symmetry, while the dimer smectic, in the absence of quantum fluctuations, has massive degeneracy originating from partial ordering only in one of the two spatial directions. A resonance process involving three dimers resolves this massive degeneracy and the dimer smectic becomes ordered (order from disorder)

  6. Valence Electronic Structure of Aqueous Solutions: Insights from Photoelectron Spectroscopy

    Seidel, Robert; Winter, Bernd; Bradforth, Stephen E.

    2016-05-01

    The valence orbital electron binding energies of water and of embedded solutes are crucial quantities for understanding chemical reactions taking place in aqueous solution, including oxidation/reduction, transition-metal coordination, and radiation chemistry. Their experimental determination based on liquid-photoelectron spectroscopy using soft X-rays is described, and we provide an overview of valence photoelectron spectroscopy studies reported to date. We discuss principal experimental aspects and several theoretical approaches to compute the measured binding energies of the least tightly bound molecular orbitals. Solutes studied are presented chronologically, from simple electrolytes, via transition-metal ion solutions and several organic and inorganic molecules, to biologically relevant molecules, including aqueous nucleotides and their components. In addition to the lowest vertical ionization energies, the measured valence photoelectron spectra also provide information on adiabatic ionization energies and reorganization energies for the oxidation (ionization) half-reaction. For solutes with low solubility, resonantly enhanced ionization provides a promising alternative pathway.

  7. Topological Structure of Phase Vortex in Resonating Valence Bond Superconductivity

    SHI Xu-Guang; DUAN Yi-Shi

    2006-01-01

    In this paper, based on the Schrodinger equation and the ψ-mapping theory, the accurate expression for the gradient of resonating valence bond superconducting phase Θs is found. The expression of (△→)Θs is just the velocity flow (V) without considering the coefficient. The curl of (△→)Θs is where the vortex lies, and has important relation to δ2(ψ) and an important relation to the zero points of resonating valence bond superconducting order parameter ψ. The topological structure of the vortex is characterized by the ψ-mapping topological numbers Hopf-index and Brouwer degrees. The Ginzberg-Landau equation in resonating valence bond state also is discussed in this theory. The magnetic property is discussed also.

  8. Conduction Mechanism of Valence Change Resistive Switching Memory: A Survey

    Ee Wah Lim

    2015-09-01

    Full Text Available Resistive switching effect in transition metal oxide (TMO based material is often associated with the valence change mechanism (VCM. Typical modeling of valence change resistive switching memory consists of three closely related phenomena, i.e., conductive filament (CF geometry evolution, conduction mechanism and temperature dynamic evolution. It is widely agreed that the electrochemical reduction-oxidation (redox process and oxygen vacancies migration plays an essential role in the CF forming and rupture process. However, the conduction mechanism of resistive switching memory varies considerably depending on the material used in the dielectric layer and selection of electrodes. Among the popular observations are the Poole-Frenkel emission, Schottky emission, space-charge-limited conduction (SCLC, trap-assisted tunneling (TAT and hopping conduction. In this article, we will conduct a survey on several published valence change resistive switching memories with a particular interest in the I-V characteristic and the corresponding conduction mechanism.

  9. Universality class of non-Fermi-liquid behavior in mixed-valence systems

    A generalized Anderson single-impurity model with off-site Coulomb interactions is derived from the extended three-band Hubbard model, originally proposed to describe the physics of the copper oxides. Using the Abelian bosonization technique and canonical transformations, an effective Hamiltonian is derived in the strong-coupling limit, which is essentially analogous to the Toulouse limit of the ordinary Kondo problem. In this limit, the effective Hamiltonian can be exactly solved, with a mixed-valence quantum critical point separating two different Fermi-liquid phases, i.e., the Kondo phase and the empty orbital phase. In the mixed-valence quantum critical regime, the local moment is only partially quenched and x-ray edge singularities are generated. Around the quantum critical point, a type of non-Fermi-liquid behavior is predicted with an extra specific heat Cimp∼T1/4 and a singular spin susceptibility χimp∼T-3/4. At the same time, the effective Hamiltonian under single occupancy is transformed into a resonant-level model, from which the correct Kondo physical properties (specific heat, spin susceptibility, and an enhanced Wilson ratio) are easily rederived. Finally, a brief discussion is given to relate these theoretical results to observations in UPdxCu5-x (x=1,1.5) alloys, which show single-impurity critical behavior consistent with our predictions. copyright 1996 The American Physical Society

  10. Universality class of non-Fermi liquid behaviour in mixed valence systems

    A generalized Anderson single-impurity model with off-site Coulomb interactions is derived from the extended three-band Hubbard model, originally proposed to describe the physics of the copper-oxides. Using the abelian bosonization technique and canonical transformations, an effective Hamiltonian is derived in the strong coupling limit, which is essentially analogous to the Toulouse limit of the ordinary Kondo problem. In this limit, the effective Hamiltonian can be exactly solved, with a mixed valence quantum critical point separating two different Fermi liquid phases, i.e. the Kondo phase and the empty orbital phase. In the mixed valence quantum critical regime, the local moment is only partially quenched and X-ray edge singularities are generated. Around the quantum critical point, a new type of non-Fermi liquid behaviour is predicted with an extra specific heat Cimp ∼ T1/4 and a singular spin-susceptibility χimp ∼ T-3/4. At the same time, the effective Hamiltonian under single occupancy is transformed into a resonant-level model, from which the correct Kondo physical properties (specific heat, spin susceptibility, and an enhanced Wilson ratio) are easily rederived. Finally, a brief discussion is given to relate these theoretical results to observations in U PdxCu5-x (x=1, 1.5) alloys, which show single-impurity critical behaviour consistent with our predictions. (author). 30 refs

  11. Dimensionality and its effects upon the valence electronic structure of ordered metallic systems

    The system c(10x2)Ag/Cu(001) was investigated with Angle-Resolved Photoemission (ARP), Low Energy Electron Diffraction (LEED) and Auger Electron Spectroscopy (AES). LEED and AES provided the calibration of a quartz microbalance used to measure the amount of silver evaporated onto the copper single crystal and also established the monolayer geometrical structure at one monolayer exposure. An off-normal ARP bandmapping study performed with polarized HeI and NeI radiation demonstrated the electronically two-dimensional nature of the silver d-bands at coverages of near one monolayer. The states at the surface Brillouin Zone center were assigned upon the basis of their polarization dependences and a structural model of hexagonal symmetry. A normal emission ARP experiment was performed at the Stanford Synchrotron Radiation Laboratory (SSRL) over the photon energy range of 6 to 32 eV. Data from it documented the evolution of the valence electronic structure of the silver overlayer from a two-dimensional hexagonal valence to a three-dimensional behavior converging towards that of bulk Ag(111). A structural study was attempted using the ARP technique of Normal Emission Photoelectron Diffraction over the photon energy range of 3.4 to 3.7 keV at SSRL, the results of which are inconclusive

  12. Valence state studies of CO2+ and CS2+ by photoionization with synchrotron radiation

    In the present work, we describe several types of photoelectron spectroscopy experiments for elucidating certain valence photoionization mechanisms and the spectroscopy of residual ions in the case of two linear triatomic molecules CO2 and CS2. Using synchrotron radiation, we have measured the partial cross section (σ) and angular distribution (β) associated to the ejection of an electron from the 4σg orbital of CO2. These measurements continuously performed between 25 and 55 eV photon energy have shown some evidence of the σu shape resonance. We have suggested that the bending motion may be responsible of the large disagreement between experiment and various theories. The numerous satellite bands which appear in photoelectron spectra of CO2 and CS2 in the region of inner valence ionization (20-40 eV) have been systematically studied at several photon energies and various angles. The β and σ variations have allowed to determine the symmetry of some of excited-ionized states of the ion. A comparison between the experimental and calculated spectra of CO2 and CS2 within a configuration interaction method (CIPSI) shows an excellent agreement and demonstrates the important role of 3 hole-two electrons configurations. In the CS2 case we also show the relationship between the double ionization continua and the structures observed at high binding energy. (author)

  13. Fully automated incremental evaluation of MP2 and CCSD(T) core, core-valence and valence correlation energies

    Graphical abstract: Core- and core-valence correlation contributions are often neglected in studies of larger systems with many cores. The reason is mostly the computational effort, not the insignificance of the neglected effects. The so-called incremental scheme offers a simple way to evaluate these contributions with quantum chemical standard codes. A recently proposed coupled cluster evaluation of core-core and core-valence correlation effects within the incremental scheme has been extended to perturbative treatments. The accuracy of the approach is demonstrated at the MP2 and CCSD(T) level of theory. - Abstract: A recently proposed coupled cluster evaluation of core-core and core-valence correlation effects within the incremental scheme has been extended to perturbative treatments. The accuracy of the approach is demonstrated at the MP2 and CCSD(T) level of theory for various systems from different areas of chemistry, i.e. a binuclear titanium complex, a diallylmagnesium compound, a Hg4 cluster and various hydration complexes of the sodium cation. Besides the convergence of individual correlation contributions arising from the core and/or valence electron systems the basis set dependence of the contributions was also monitored. Results within chemical accuracy of 1 kcal/mol in the total energies are typically obtained at third order of the incremental expansion. Furthermore a few reasonable simplifications of the incremental core-valence treatment are proposed, which allow a large number of individual calculations to be omitted a priori without a significant loss of accuracy.

  14. Dispersed Indeterminacy

    Fayngold, Moses

    2013-01-01

    A state of a single particle can be represented by a quantum blob in the corresponding phase space, or a patch (granule) in its 2-D subspace. Its area is frequently stated to be no less than, implying that such a granule is an indivisible quantum of the 2-D phase space. But this is generally not true, as is evident, for instance, from representation of some states in the basis of innately discrete observables like angular momentum. Here we consider some dispersed states involving the evanescent waves different from that in the total internal reflection. Such states are represented by a set of separated granules with individual areas, but with the total indeterminacy . An idealized model has a discrete Wigner function and is described by a superposition of eigenstates with eigenvalues and forming an infinite periodic array of dots on the phase plane. The question about the total indeterminacy in such state is discussed. We argue that the eigenstates corresponding to the considered EW cannot be singled out by a...

  15. Colloidal Dispersions

    Russel, W. B.; Saville, D. A.; Schowalter, W. R.

    1992-03-01

    The book covers the physical side of colloid science from the individual forces acting between submicron particles suspended in a liquid through the resulting equilibrium and dynamic properties. The relevant forces include Brownian motion, electrostatic repulsion, dispersion attraction, both attraction and repulsion due to soluble polymer, and viscous forces due to relative motion between the particles and the liquid. The balance among Brownian motion and the interparticle forces decides the questions of stability and phase behavior. Imposition of external fields produces complex effects, i.e. electrokinetic phenomena (electric field), sedimentation (gravitational field), diffusion (concentration/chemical potential gradient), and non-Newtonian rheology (shear field). The treatment aims to impart a sound, quantitative understanding based on fundamental theory and experiments with well-characterized model systems. This broad grasp of the fundamentals lends insight and helps to develop the intuitive sense needed to isolate essential features of technological problems and design critical experiments. Some exposure to fluid mechanics, statistical mechanics, and electricity and magnetism is assumed, but each subject is reintroduced in a self-contained manner.

  16. Novel Order Parameter to Characterize Valence-Bond-Solid States

    Nakamura, Masaaki; Todo, Synge

    2002-01-01

    We propose an order parameter to characterize valence-bond-solid (VBS) states in quantum spin chains, given by the ground-state expectation value of a unitary operator appearing in the Lieb-Schultz-Mattis argument. We show that the order parameter changes the sign according to the configuration of the valence bonds. This allows us to determine the phase transition point in between different VBS states accurately. We demonstrate this theory in the bond-alternating Heisenberg chain and in the f...

  17. Superconductivity mechanism in metal oxides with variable valency

    In the present paper it is shown, that the metals with the mixed valency can have the subsystem of the local electron pairs. The local pairs may appreciably change the optical elastic modulus and the lattice parameters. The additions to the elastic modulus and the lattice parameters depend on concentration of the local pairs and temperature. The peculiarity of these dependences is the extrema. The concentration and temperature dependences of the additions are determined by intercentre correlations and pair delocalisation (pair transfer) in the subsystem of the local pairs. These results were used for the construction of the high-temperature superconductivity mechanism for the metals with the mixed valency

  18. Crystal field splitting in UO2: an intermediate valence compounds

    It is reported on the first direct observation of crystalline electric field (CEF) transitions in the paramagnetic state of the actinide compound UO2 in an energy region up to 200 meV using inelastic thermal neutron scattering and time-of-flight method. A theoretical interpretation of the experimental data was possible on the basis of an intermediate valence state and valence fluctuations in the UO2 compound. The CEF parameters were found using the parametrization of Lea, Leask and Wolf (x=0.65+-0.05; W=(4+-0.5) meV the number of 5 f-electrons per uranium ion is 2.35+-0.05)

  19. Core-valence luminescence in ABX3 crystals

    The investigation of the new type of intrinsic emission caused by recombination of core holes and valence electrons, i.e., the core valence luminescence (CVL), is made for perovskite-like ABX3 crystals (A = Li, K, Rb, Cs; B = Mg, Ca, Sr, Ba; X = F, Cl, Br). For this crystals the spectra of CVL cover 9 - 2 eV region, time decay constants change in 1 - 3 ns and bound, emission intensity in some crystals exceeds the intensity in AHC in several times. The possibility of growing ABX3 crystals with different lattice parameters allows us to control spectral and kinetics parameters as well as CVL light yield

  20. Phonon anomalies at the valence transition of SmS : An inelasticX-ray scattering study under pressure

    Raymond, S.; Rueff, J. P.; D'Astuto, M.; D. Braithwaite; Krisch, M; Flouquet, J.

    2002-01-01

    The phonon dispersion curve of SmS under pressure was studied by inelastic x-ray scattering around the pressure-induced valence transition. A significant softening of the longitudinal acoustic modes propagating along the [111] direction was observed spanning a wide $q$ region from ($\\frac{2\\pi}{3a},\\frac{2\\pi}{3a},\\frac{2\\pi}{3a}$) up to the zone boundary as SmS becomes metallic. The largest softening occurs at the zone boundary and stays stable up to the highest measured pressure of 80 kbar ...

  1. Reinterpretation of bond-valence model with bond-order formalism: an improved bond-valence based interatomic potential for PbTiO$_3$

    Liu, Shi; Grinberg, Ilya; Takenaka, Hiroyuki; Rappe, Andrew M.

    2012-01-01

    We present a modified bond-valence model of PbTiO$_3$ based on the principles of bond-valence and bond-valence vector conservation. The relationship between the bond-valence model and the bond-order potential is derived analytically in the framework of a tight-binding model. A new energy term, bond-valence vector energy, is introduced into the atomistic model and the potential parameters are re-optimized. The new model potential can be applied both to canonical ensemble ($NVT$) and isobaric-i...

  2. A theoretical investigation of valence and Rydberg electronic states of acrolein

    The main features of the ultraviolet spectrum of acrolein have been studied by a multireference perturbative treatment and by a time dependent density functional approach. The valence and Rydberg transition energies have been calculated and the assignment of the experimental bands has been clarified. The different relaxation trends of the three lowest singlet and triplet excited states have been analyzed by unconstrained geometry optimizations. This has allowed, in particular, the characterization of a twisted 3(ππ*) state, which is crucial for the interesting photophysics and photochemistry of the acrolein molecule and, more generally, of the α,β-enones. Solvatochromic shifts in aqueous solution have been investigated using a combined discrete/continuum approach based on the so called polarizable continuum model. The experimental trends are well reproduced by this approach and a closer degeneracy in the triplet manifold has been detected in solution with respect to gas phase

  3. Cranked-Hartree-Fock-Bogoliubov analysis at the valence maximum: Yrast behaviour of 66170Dy104

    Cranked Hartree-Fock Bogoliubov calculations have been performed for the doubly-mid-shell, N=104, Z=66 nucleus 170Dy. Assuming the usual spherical magic shell gaps at nucleon numbers 50, 82 and 126, this represents the nucleus with the maximum number of valence nucleons below 208Pb and as such, might naively be thought to exhibit one of the largest low-lying collectivities in the entire Segre chart. The results of our calculations suggest a robust quadrupole deformation, with very little deviation from axial symmetry up to high spins. These results are compared with other recent calculations performed by us on this nucleus which suggest a favoured, K=6+ (neutron) 2-quasiparticle state which should have an extended decay lifetime (of the order of hours) into the ground state band. (author)

  4. Temperature dependence of photoinduced valence changes in rubidium manganese hexacyanoferrate probed by Raman spectroscopy

    Fukaya, R; Nakajima, M; Suemoto, T [Institute for Solid State Physics, University of Tokyo, 5-1-5 Kashiwanoha, Kashiwa, Chiba 277-8581 (Japan); Tokoro, H; Ohkoshi, S, E-mail: fukaya@issp.u-tokyo.ac.j [Department of Chemistry, School of Science, University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-0033 (Japan)

    2009-02-01

    Temperature dependence of the photoinduced charge transfer process in Rb{sub 0.94}Mn[Fe(CN){sub 6}]{sub 0.98}centre dot0.2H{sub 2}O was investigated by observing the pair valence states of adjacent metal ions by Raman spectroscopy. After irradiation by 395 nm light in resonance with ligand-to-metal charge transfer band (CN{sup -} -> Fe(III)), the photoinduced phase containing low-temperature-like phase was generated as a result of the charge transfer from Mn(II) to Fe(III). Since this process was suppressed upon cooling, it was suggested that the charge transfer process was assisted by a thermal-activated process.

  5. Compounds with mixed and intermediate sulfur valences in pyrite from the Amelia Mine, Southwest Wisconsin

    Kucha, H.; Barnes, H. L.

    1995-02-01

    Compounds with mixed and intermediate sulfur valences form cloudy small inclusions in banded pyrite and 2 4 mm large rounded aggregates in pyrite stalactites. Such areas under high magnification of SEM appear to be a mixture of FeS2 with FeS2O3. Some of the microareas of 40 50 μm are homogeneous and can be identified by reflected light microscopy, microprobe and soft X-ray spectroscopy as Fe-thiosulphate, FeS2O3 or (Fe, Pb)2S3O7 with this compound having one sulfur -2 and two sulfurs +6. The intermediate sulfur compounds are enriched in Pb, Ni, Co and As.

  6. Valence electron energy-loss spectroscopy in monochromated scanning transmission electron microscopy

    With the development of monochromators for (scanning) transmission electron microscopes, valence electron energy-loss spectroscopy (VEELS) is developing into a unique technique to study the band structure and optical properties of nanoscale materials. This article discusses practical aspects of spatially resolved VEELS performed in scanning transmission mode and the alignments necessary to achieve the current optimum performance of ∼0.15 eV energy resolution with an electron probe size of ∼1 nm. In particular, a collection of basic concepts concerning the acquisition process, the optimization of the energy resolution, the spatial resolution and the data processing are provided. A brief study of planar defects in a Y1Ba2Cu3O7-δ high-temperature superconductor illustrates these concepts and shows what kind of information can be accessed by VEELS

  7. Protected Fe valence in quasi-two-dimensional α-FeSi2

    We report the first comprehensive study of the high temperature form (α-phase) of iron disilicide. Measurements of the magnetic susceptibility, magnetization, heat capacity and resistivity were performed on well characterized single crystals. With a nominal iron d6 configuration and a quasi-two-dimensional crystal structure that strongly resembles that of LiFeAs, α-FeSi2 is a potential candidate for unconventional superconductivity. Akin to LiFeAs, α-FeSi2 does not develop any magnetic order and we confirm its metallic state down to the lowest temperatures (T = 1.8 K). However, our experiments reveal that paramagnetism and electronic correlation effects in α-FeSi2 are considerably weaker than in the pnictides. Band theory calculations yield small Sommerfeld coefficients of the electronic specific heat γ = Ce/T that are in excellent agreement with experiment. Additionally, realistic many-body calculations further corroborate that quasi-particle mass enhancements are only modest in α-FeSi2. Remarkably, we find that the natural tendency to vacancy formation in the iron sublattice has little influence on the iron valence and the density of states at the Fermi level. Moreover, Mn doping does not significantly change the electronic state of the Fe ion. This suggests that the iron valence is protected against hole doping and indeed the substitution of Co for Fe causes a rigid-band like response of the electronic properties. As a key difference from the pnictides, we identify the smaller inter-iron layer spacing, which causes the active orbitals near the Fermi level to be of a different symmetry in α-FeSi2. This change in orbital character might be responsible for the lack of superconductivity in this system, providing constraints on pairing theories in the iron based pnictides and chalcogenides. (paper)

  8. Optical properties of Eu2+/Eu3+ mixed valence, silicon nitride based materials

    Eu2SiN3, a mixed valence europium nitridosilicate, has been prepared via solid-state reaction synthesis and its oxidation behavior and optical properties have been determined. Furthermore, the stability of several isostructural compounds of the type M2+L3+SiN3 has been predicted by using the density functional theory calculations, and verified by the actual synthesis of CaLaSiN3, CaEuSiN3 and EuLaSiN3. The band gap of CaLaSiN3 was found around 3.2 eV giving the material its yellow color. Eu2SiN3 on the other hand is black due to a combination of the 4f–5d absorption band of Eu2+ and the charge transfer band of Eu3+. Thermogravimetric analysis and Raman spectroscopic study of Eu2SiN3 revealed that oxidation of this compound in dry air takes place via a nitrogen retention complex. - Graphical abstract: Energy level scheme of Eu2SiN3 showing the occupied N3− 2p band (blue rectangle), unoccupied Eu2+ 5d band (white rectangle), occupied Eu2+ 4f ground states (filled red circles) and unoccupied Eu2+ ground states (open red circles). - Highlights: • Density functional theory calculations on the stability of M2+L3+SiN3 compounds. • Solid-state reaction synthesis of Eu2SiN3, CaLaSiN3, EuLaSiN3 and CaEuSiN3. • Determination of the Eu2+ 4f–5d and Eu3+ CT transitions in M2+L3+SiN3 compounds. • Oxidation of Eu2SiN3 in dry air takes place via a nitrogen retention complex

  9. Non-linear phase dispersion spectroscopy

    Robles, Francisco E.; Satterwhite, Lisa L.; Wax, Adam

    2011-01-01

    Non-linear phase dispersion spectroscopy (NLDS) is introduced as a means to retrieve wide-band, high spectral resolution profiles of the wavelength-dependent, real part of the refractive index. The method is based on detecting dispersion effects imparted to a light field with low coherence transmitted through a thin sample and detected interferometrically in the spectral domain. The same sampled signal is also processed to yield quantitative phase maps and spectral information regarding the t...

  10. Nuclear masses and the number of valence nucleons

    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

  11. Tagging Multiple Emotional Stimuli: Negative Valence Has Little Benefit

    Watson, Derrick G.; Blagrove, Elisabeth

    2012-01-01

    Six experiments examined the influence of emotional valence on the tagging and enumeration of multiple targets. Experiments 1, 5 and 6 found that there was no difference in the efficiency of tagging/enumerating multiple negative or positive stimuli. Experiment 2 showed that, when neutral-expression face distractors were present, enumerating…

  12. Regional versus Global Entanglement in Resonating-Valence-Bond states

    Chandran, A; Sen, A; Sen, U; Vedral, V; Chandran, Anushya; Kaszlikowski, Dagomir; Sen, Aditi; Sen, Ujjwal; Vedral, Vlatko

    2007-01-01

    We investigate the entanglement properties of resonating valence bond states on two and higher dimensional lattices, which play an important role in the theory of conductivity. We show that these states are genuinely multipartite entangled, while there is only a negligible amount of two-site entanglement. We comment on possible physical implications of our findings.

  13. Recognizing the Emotional Valence of Names: An ERP Study

    Wang, Lin; Zhu, Zude; Bastiaansen, Marcel; Hagoort, Peter; Yang, Yufang

    2013-01-01

    Unlike common nouns, person names refer to unique entities and generally have a referring function. We used event-related potentials to investigate the time course of identifying the emotional meaning of nouns and names. The emotional valence of names and nouns were manipulated separately. The results show early N1 effects in response to emotional…

  14. Valence orbital momentum distributions in s-triazine

    Valence orbital momentum distributions, rho(q), are obtained for s-triazine, C3H3N3, from (e,2e) spectroscopy and split valence SCFMO calculations. The separation energy spectrum simulated using the calculated rho(q) and ionization energies from Green's function calculations is in good agreement with experiment from 9--20 eV, but at higher energy the simulated spectrum has higher intensity than experiment, indicating that the Green's function calculation underestimates the complexity of the inner valence region. The calculated momentum distributions have their maxima at higher values than observed experimentally for the outermost valence orbitals, but the difference in momentum distributions between the antisymmetric 4e' N2p lone pair orbital of s-triazine and the N2p lone pair orbital of ammonia is reproduced well by the calculations. Similarly, calculated and experimental differences of Fourier transformed rho(q) for the 4e' and 3a/sup prime/1 N2p lone pair orbitals of triazine are in agreement and can be interpreted using plots of 4e' and 3a/sup /1 orbital averages and differences from the SCFMO calculations. The Fourier transformed momentum distribution of the 4e' orbital clearly shows the presence of both nearest-neighbor C and second-nearest-neighbor N interactions

  15. Raman Sideband Cooling of Two-Valence-Electron Fermionic Atoms

    LI Guo-Hui; XU Xin-Ye

    2011-01-01

    We propose a method for laser cooling two-valence-electron fermionic atoms. Our protocol employs resolved-sideband cooling on the stimulated Raman transition between the two magnetic sublevels (m = F and m = F - 1) of the ground state with total anguiar momentum F. The optical pumping from m = F - 1 to 1 Pi are used to decouple atoms in the m = F - 1 state. We calculate the Raman coupling generated by an engineered optical lattice. The result shows that it is possible to laser cool the two-valence-electron fermionic atoms to the ground state. The atoms in the ground state provide a new system for quantum optics.%@@ We propose a method for laser cooling two-valence-electron fermionic atoms.Our protocol employs resolved- sideband cooling on the stimulated Raman transition between the two magnetic sublevels (m=F and m = F- 1) of the ground state with total angular momentum F.The optical pumping from m = F - 1 to p are used to decouple atoms in the m = F - 1 state.We calculate the Raman coupling generated by an engineered optical lattice.The result shows that it is possible to laser cool the two-valence-electron fermionic atoms to the ground state.The atoms in the ground state provide a new system for quantum optics.

  16. Valence mixing in YbCuAl: a case study

    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.)

  17. Electronic Band Structures of TiO2 with Heavy Nitrogen Doping

    XUE Jinbo; LI Qi; LIANG Wei; SHANG Jianku

    2008-01-01

    The first-principles density-functional calculation was conducted to investigate the electronic band structures of titanium dioxide with heavy nitrogen doping (TiO2-xNx).The calculation results indicate that when x≤0.25,isolated N 2p states appear above the valence-band maximum of TiO2 without a band-gap narrowing between O 2p and Ti 3d states.When x≥0.50,an obvious band gap narrowing between O 2p and Ti 3d states was observed along with the existence of isolated N 2p states above the valence-band of TiO2,indicating that the mechanism proposed by Asahi et al operates under heavy nitrogen doping condition.

  18. Band-Gap and Band-Edge Engineering of Multicomponent Garnet Scintillators from First Principles

    Yadav, Satyesh K.; Uberuaga, Blas P.; Nikl, Martin; Jiang, Chao; Stanek, Christopher R.

    2015-11-01

    Complex doping schemes in R3 Al5 O12 (where R is the rare-earth element) garnet compounds have recently led to pronounced improvements in scintillator performance. Specifically, by admixing lutetium and yttrium aluminate garnets with gallium and gadolinium, the band gap is altered in a manner that facilitates the removal of deleterious electron trapping associated with cation antisite defects. Here, we expand upon this initial work to systematically investigate the effect of substitutional admixing on the energy levels of band edges. Density-functional theory and hybrid density-functional theory (HDFT) are used to survey potential admixing candidates that modify either the conduction-band minimum (CBM) or valence-band maximum (VBM). We consider two sets of compositions based on Lu3 B5O12 where B is Al, Ga, In, As, and Sb, and R3Al5 O12 , where R is Lu, Gd, Dy, and Er. We find that admixing with various R cations does not appreciably affect the band gap or band edges. In contrast, substituting Al with cations of dissimilar ionic radii has a profound impact on the band structure. We further show that certain dopants can be used to selectively modify only the CBM or the VBM. Specifically, Ga and In decrease the band gap by lowering the CBM, while As and Sb decrease the band gap by raising the VBM, the relative change in band gap is quantitatively validated by HDFT. These results demonstrate a powerful approach to quickly screen the impact of dopants on the electronic structure of scintillator compounds, identifying those dopants which alter the band edges in very specific ways to eliminate both electron and hole traps responsible for performance limitations. This approach should be broadly applicable for the optimization of electronic and optical performance for a wide range of compounds by tuning the VBM and CBM.

  19. Increasing efficiency in intermediate band solar cells with overlapping absorptions

    Krishna, Akshay; Krich, Jacob J.

    2016-07-01

    Intermediate band (IB) materials are promising candidates for realizing high efficiency solar cells. In IB photovoltaics, photons are absorbed in one of three possible electronic transitions—valence to conduction band, valence to intermediate band, or intermediate to conduction band. With fully concentrated sunlight, when the band gaps have been chosen appropriately, the highest efficiency IB solar cells require that these three absorptions be non-overlapping, so absorbed photons of fixed energy contribute to only one transition. The realistic case of overlapping absorptions, where the transitions compete for photons, is generally considered to be a source of loss. We show that overlapping absorptions can in fact lead to significant improvements in IB solar cell efficiencies, especially for IB that are near the middle of the band gap. At low to moderate concentration, the highest efficiency requires overlapping absorptions. We use the detailed-balance method and indicate how much overlap of the absorptions is required to achieve efficiency improvements, comparing with some known cases. These results substantially broaden the set of materials that can be suitable for high-efficiency IB solar cells.

  20. Role of d-d and p-d hybridization in CoTi-based magnetic semiconductors with 21 and 26 valence electrons

    We have found that CoTiFeP, CoTiFeAs and CoTiFeSb with 26 valence electrons are magnetic semiconductors by first-principles calculations. The electronic structure, magnetic propeties and origin of the band gap are investigated and compared with the magnetic semiconductor CoTiVAl with 21 valence electrons. It has been found that the magnetic moment in CoTiVAl mainly originates from the large exchange splitting effect of the V atom, which carries the largest magnetic moment of 2.14 μ B, parallel to those of Co and Ti, while in CoTiFeZ (Z = P, As, Sb) compounds, the moments mainly originate from Co and Fe atoms. The atomic moments of Co and Fe are in an antiparallel arrangement with the moments of their nearest neighbors’ Ti atoms at the B site due to the strong hybridization between Co-3d, Fe-3d and Ti-3d electrons. Based on the classical molecular orbital hybridization theory, different origins of the gap in 21 and 26 valence electrons are analyzed. It is confirmed that p-d hybridization is significant for opening up the band gap, for adjusting the position of the Fermi level and the width of the band gap in our magnetic semiconductors. This will provide practical guidance for searching for new magnetic semiconducting materials. (paper)

  1. The anatomy of th e relatedness means:Valency theory revisited and compared

    Med HAFSI

    2013-01-01

    The purpose of the present study was to review the author's valency theory inorder toclarify some important issues neglected in previous studies. First I have discussed therelationship between valency theory and drive theory. Drives were integrated asindependent elements whose role is to energize and activate the valency structure.Their content and goal is determined by the nature of valency structure. Unlike Freud,I do not thus conceive of them as the ultimate or primary motivational force. ...

  2. Perceived valence of sounds is represented non-linearly in the human amygdala and auditory cortex

    M. Viinikainen

    2009-01-01

    Background: Valence and intensity are assumed to be the cardinal dimensions in emotional space. However, very little is known about the neural basis of perceived emotional valence. Our previous fMRI studies with visual stimuli have suggested separate representations for negative and positive valences in many cortical areas. Aims: We wanted to find out how valence of emotionally evocative sounds is represented in the human brain. Methods: Seventeen subjects were scanned with fMRI and ana...

  3. Simulations with different lattice Dirac operators for valence and sea quarks

    Baer, O.; Rupak, G.; Shoresh, N

    2002-01-01

    We discuss simulations with different lattice Dirac operators for sea and valence quarks. A goal of such a "mixed" action approach is to probe deeper the chiral regime of QCD by enabling simulations with light valence quarks. This is achieved by using chiral fermions as valence quarks while computationally inexpensive fermions are used in the sea sector. Specifically, we consider Wilson sea quarks and Ginsparg-Wilson valence quarks. The local Symanzik action for this mixed theory is derived t...

  4. Electronic band structure of ZnO-rich highly mismatched ZnO1−xTex alloys

    We synthesized ZnO1−xTex alloys with Te composition x < 0.23 by using pulsed laser deposition. Alloys with x < 0.06 are crystalline with a columnar growth structure while samples with higher Te content are polycrystalline with random grain orientation. Electron microscopy images show a random distribution of Te atoms with no observable clustering. We found that the incorporation of a small concentration of Te (x ∼ 0.003) redshifts the ZnO optical absorption edge by more than 1 eV. The minimum band gap obtained in this work is 1.8 eV for x = 0.23. The optical properties of the alloys are explained by the modification of the valence band of ZnO, due to the anticrossing interactions of the localized Te states with the ZnO valence band extended states. Hence, the observed large band gap reduction is primarily originating from the upward shift of the valence band edge. We show that the optical data can be explained by the band anticrossing model with the localized level of Te located at 0.95 eV above the ZnO valence band and the band anticrossing coupling constant of 1.35 eV. These parameters allow the prediction of the compositional dependence of the band gap as well as the conduction and the valence band offsets in the full composition range of ZnO1−xTex alloys

  5. Developmental Reversals in False Memory: Effects of Emotional Valence and Arousal

    Brainerd, C. J.; Holliday, R. E.; Reyna, V. F.; Yang, Y.; Toglia, M. P.

    2010-01-01

    Do the emotional valence and arousal of events distort children's memories? Do valence and arousal modulate counterintuitive age increases in false memory? We investigated those questions in children, adolescents, and adults using the Cornell/Cortland Emotion Lists, a word list pool that induces false memories and in which valence and arousal can…

  6. Extended Composite Right/Left-Handed Transmission Line and Dual-Band Reactance Transformation

    Yuming Zhang; Barry Spielman

    2010-01-01

    An extended composite right/left-handed transmission line is introduced, and its dual-band bandpass filter characteristics are explored. Novel reactance transformations, derived from this transmission line, are formulated to transform a low-pass prototype filter into a dual-band bandpass filter with arbitrary dual pass bands, well-defined in-band attenuation ripples, and high out-of-band rejection. The physical insight into such a dual-band bandpass filter is provided with a dispersion analys...

  7. Band Structure Modifications in Deformed InP Quantum Wires

    V.V. Kuryliuk

    2014-11-01

    Full Text Available The work describes the features of the band structure of deformed InP nanowires with different diameters. It is shown that the bending of quantum wires is capable of creating local minima in the conduction and valence bands which are separated from the surface of the cylindrical wire. This result opens up new possibilities for controlling both the lifetime of photoexcited carriers by keeping them at these minima and the magnitude of the photovoltage in solar energy conversion devices based on quantum wires. The work lies within a common goal aiming to develop new methods of functionalization of nanostructured surfaces using mechanical deformations.

  8. Multicenter bonds, bond valence and bond charge apportion

    In the same way that the valence of an atom issues from the definition of bond index, we shoe here that the three-center bond index lends itself to the definition of a bond valence. Within the charge of a bond, we show that its self-charge (i.e., the amount of electron kept by the atoms involved in the bond) is parted in a such a way that the more electronegative atom tends to allot more electronic charge than the other atom. We give examples of these quantities and discuss the results for different kinds of chemical systems. We also show some results for four-center indices and report six-center indices for hexagonal rings. (author). 54 refs., 4 figs., 8 tabs

  9. Theoretical calculations of valence states in Fe-Mo compounds

    The half-metallic ferromagnetic double perovskite compound Sr2FeMoO6 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 Sr2Fe1+xMo1−xO6 (−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

  10. Interchannel coupling effects in the valence photoionization of SF6

    Jose, Jobin; Lucchese, Robert; Rescigno, Tom

    2014-05-01

    The complex Kohn and polyatomic Schwinger variational techniques have been employed to illustrate the interchannel coupling correlation effects in the valence photoionization dynamics of SF6. Partial photoionization cross sections and asymmetry parameters of six valence subshells (1t1 g, 5t1 u, 1t2 u, 3eg, 1t2 g, 4t1 u) are discussed in the framework of several theoretical and experimental studies. The complex Kohn results are in rather good agreement with experimental results, indicative of the fact that the interchannel coupling effects alter the photoionization dynamics significantly. We find that the dominant effect of interchannel coupling is to reduce the magnitude of shape resonant cross sections near threshold and to induce resonant features in other channels to which resonances are coupled.

  11. Bond charge approximation for valence electron density in elemental semiconductors

    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)

  12. Tunable Band Alignment with Unperturbed Carrier Mobility of On-Surface Synthesized Organic Semiconducting Wires.

    Basagni, Andrea; Vasseur, Guillaume; Pignedoli, Carlo A; Vilas-Varela, Manuel; Peña, Diego; Nicolas, Louis; Vitali, Lucia; Lobo-Checa, Jorge; de Oteyza, Dimas G; Sedona, Francesco; Casarin, Maurizio; Ortega, J Enrique; Sambi, Mauro

    2016-02-23

    The tunable properties of molecular materials place them among the favorites for a variety of future generation devices. In addition, to maintain the current trend of miniaturization of those devices, a departure from the present top-down production methods may soon be required and self-assembly appears among the most promising alternatives. On-surface synthesis unites the promises of molecular materials and of self-assembly, with the sturdiness of covalently bonded structures: an ideal scenario for future applications. Following this idea, we report the synthesis of functional extended nanowires by self-assembly. In particular, the products correspond to one-dimensional organic semiconductors. The uniaxial alignment provided by our substrate templates allows us to access with exquisite detail their electronic properties, including the full valence band dispersion, by combining local probes with spatial averaging techniques. We show how, by selectively doping the molecular precursors, the product's energy level alignment can be tuned without compromising the charge carrier's mobility. PMID:26841052

  13. Fast dispersive beam deflectors and modulators

    Filinski, Ignacy; Skettrup, Torben

    1982-01-01

    A new method for one-dimensional light scanning is proposed. It is based on the use of ordinary dispersive optical components like prisms, gratings, etc. By electrooptic tuning of the output wavelength of broad-band lasers, fast scanners (up to 10 gigapixels/s) can be constructed. Deflection angl...

  14. Complexing of variable-valence metals with alcohols

    Labile paramagnetic complexes of the compounds of metals of variable valence (Mo, W, V) with methanol, ethanol, and tret-butanol have been investigated by the PMR method. The data on the structure and thermodynamics of the complexes make possible the assumption that alcohol molecules can compete with hydroperoxides as far as complexing is concerned and hinder the reaction of epoxidation at the stage of deep hydroperoxide conversion

  15. Entanglement in a Valence-Bond-Solid State

    Fan, Heng; Korepin, Vladimir; Roychowdhury, Vwani

    2004-01-01

    We study entanglement in Valence-Bond-Solid state. It describes the ground state of Affleck, Kennedy, Lieb and Tasaki quantum spin chain. The AKLT model has a gap and open boundary conditions. We calculate an entropy of a subsystem (continuous block of spins). It quantifies the entanglement of this block with the rest of the ground state. We prove that the entanglement approaches a constant value exponentially fast as the size of the subsystem increases. Actually we proved that the density ma...

  16. Nuclear effects on valence quark distributions and sea quark distributions

    A method is presented to get nuclear effect functions RvA(xt) and Rsa(xt) on valence quark distributions and sea quark distributions from the data of 1-A DIS process and nuclear Drell-Yan process. Both the functions may be used to test the theoretical models explaining the nuclear effects. As a example, RvFe(xt) and RsFe(xt) of the iron nucleus were obtained by this method

  17. Effects of musical valence on the cognitive processing of lyrics

    Fiveash, Anna

    2014-01-01

    The effects of music on the brain have been extensively researched, and numerous connections have been found between music and language, music and emotion, and music and cognitive processing. Despite this work, these three research areas have never before been drawn together in a single research paradigm. This is significant as their combination could lead to valuable insights into the effects of musical valence on the cognitive processing of lyrics. Based on the feelings-as-information theor...

  18. Energy-band diagram configuration of Al2O3/oxygen-terminated p-diamond metal-oxide-semiconductor

    Maréchal, A.; Aoukar, M.; Vallée, C.; Rivière, C.; Eon, D.; Pernot, J.; Gheeraert, E.

    2015-10-01

    Diamond metal-oxide-semiconductor capacitors were prepared using atomic layer deposition at 250 °C of Al2O3 on oxygen-terminated boron doped (001) diamond. Their electrical properties were investigated in terms of capacitance and current versus voltage measurements. Performing X-ray photoelectron spectroscopy based on the measured core level energies and valence band maxima, the interfacial energy band diagram configuration of the Al2O3/O-diamond is established. The band diagram alignment is concluded to be of type I with valence band offset Δ E v of 1.34 ± 0.2 eV and conduction band offset Δ E c of 0.56 ± 0.2 eV considering an Al2O3 energy band gap of 7.4 eV. The agreement with electrical measurement and the ability to perform a MOS transistor are discussed.

  19. Effects of valence-valence, core-valence, and core-core correlations on the fine-structure energy levels in Al-like ions

    This paper reports on multiconfiguration Dirac-Hartree-Fock calculations for both allowed and intercombination transitions and fine structure referring to the levels of a term in highly charged aluminum like ions. Results for fine-structure energy levels, the term splitting, the wavelengths, transition rates, and thereby the branching ratios and lifetimes for the Al-like 3s23p-3s3p2 transitions in the ions Fe XIV-Au LXVII are reported and compared with other theories and experiments, using the codes GRASP2K. Our calculated fine-structure energy levels are in excellent agreement with the experimental results and the experimentally compiled energy values of the National Institute for Standards and Technology wherever available. The calculated values including core-valence correlation are found to be similar and to compare very well with other theoretical and experimental values for medium-Z ions. For higher Z the inclusion of the valence correlation gives results in excellent agreement with those from many-body perturbation theory. We believe that our extensive calculated values can guide experimentalists in identifying the fine-structure levels in their future work. From our radiative decay rates we have also calculated radiative lifetimes of some fine-structure levels. In this calculation we also predict new data for several fine-structure levels where no other theoretical and/or experimental results are available.

  20. Charge density waves and local states in quasi-one-dimensional mixed valence inorganic complexes

    The ground state structures and local states associated with chemical defects in quasi-one-dimensional halogen (X) bridged transition metal (M) mixed valence solids of MX and MMX type have been studied. An adiabatic Hartree-Fock theoretical framework is presented and representative members are classified. The MX materials provide a class whose strong electron-phonon coupling usually favors a charge-density-wave (CDW) ground state. However, the coupling strength can be chemically tuned (e.g., by extension to MMX systems) or altered by pressure, driving the ground state structures towards, e.g., a bond-order-wave (BOW) phase. Electron-phonon driven self-trapped states are expected in both the CDW or BOW regimes. Resonance Raman spectra of the MMX solid K4(Pt2(P2O5H2)4Cl)·H2O show, in addition to the homogeneous ground state modes, sharp new features with excitation profiles shifted to the red of the intervalence-charge-transfer (IVCT) band. We attribute these new bands to a local polaron state formed by oxidation of the Pt2 Cl chain by a chemical defect. The observed spectral characteristics of this local state are in good agreement with theoretical predictions. (author). 28 refs, 4 figs, 1 tab

  1. Valence-dependent bond-order potentials for modeling Ni-based superalloys

    The creep properties of Ni-based superalloys degrade with time due to precipitation of topologically close-packed (tcp) phases. We have compiled a structure map of the occurrence of tcp phases for binary transition-metal (TM) compounds from experimental databases. The structure map highlights the well-known role of the average d-band filling for the stability of tcp phases. Atomistic modelling of tcp stability requires extending the second-moment approximation to the electronic density of states (DOS) by including up to at least the sixth moment. We have developed an analytic bond-order potential (BOP) that systematically takes into account higher moment contributions to the DOS and depends explicitly on the valence of the TM elements. By including up to sixth-moment terms the analytic BOP is able to reproduce the structural trend across the non-magnetic 4d and 5d TM series. For the parameterization of the new BOP, we performed extensive density functional theory (DFT) calculations of the elemental and binary compound phases of Ni, the technologically important alloying element Cr, and the refractory metals Mo, Re, and W. In particular, we investigated the tcp phases A15, C14, C15, C36, μ, σ, and χ for the Ni-Cr, Re-W, Mo-Re, and Mo-W binary systems. We discuss the structural trends of the DFT calculations and compare to the predictions of the analytic BOP within the canonical d-band model

  2. Valence state change and defect centers induced by infrared femtosecond laser in Yb:YAG crystals

    Wang, Xinshun, E-mail: xinshunwang@hitwh.edu.cn; Liu, Yang; Zhao, Panjuan; Guo, Zhongyi; Li, Yan; Qu, Shiliang [School of Science, Harbin Institute of Technology at Weihai, Weihai 264209 (China)

    2015-04-21

    The broad band upconversion luminescence in Yb{sup 3+}:YAG crystal has been observed in experiments under the irradiation of focused infrared femtosecond laser. The dependence of the fluorescence intensity on the pump power shows that the upconversion luminescence is due to simultaneous two-photon absorption process, which indicates that the broad emission bands at 365 and 463 nm could be assigned to the 5d → 4f transitions of Yb{sup 2+} ions and the one at 692 nm could be attributed to the electron-hole recombination process on (Yb{sup 2+}-F{sup +}) centers. The absorption spectra of the Yb:YAG crystal samples before and after femtosecond laser irradiation, and after further annealing reveal that permanent valence state change of Yb ions from Yb{sup 3+} to Yb{sup 2+} and (Yb{sup 2+}-F{sup +}) centers have been induced by infrared femtosecond laser irradiation in Yb{sup 3+}:YAG crystal.

  3. EEG study on affective valence elicited by novel and familiar pictures using ERD/ERS and SVM-RFE.

    Hidalgo-Muñoz, A R; López, M M; Galvao-Carmona, A; Pereira, A T; Santos, I M; Vázquez-Marrufo, M; Tomé, A M

    2014-02-01

    EEG signals have been widely explored in emotional processing analyses, both in time and frequency domains. However, in such studies, habituation phenomenon is barely considered in the discrimination of different emotional responses. In this work, spectral features of the event-related potentials (ERPs) are studied by means of event-related desynchronization/synchronization computation. In order to determine the most relevant ERP features for distinguishing how positive and negative affective valences are processed within the brain, support vector machine-recursive feature elimination is employed. The proposed approach was applied for investigating in which way the familiarity of stimuli affects the affective valence processing as well as which frequency bands and scalp regions are more involved in this process. In a group composed of young adult women, results prove that parietooccipital region and theta band are especially involved in the processing of novelty in emotional stimuli. Furthermore, the proposed method has shown to perform successfully using a moderated number of trials. PMID:24257836

  4. Basic features of the pion valence-quark distribution function

    Chang, Lei [CSSM, School of Chemistry and Physics, University of Adelaide, Adelaide, SA 5005 (Australia); Mezrag, Cédric; Moutarde, Hervé [Centre de Saclay, IRFU/Service de Physique Nucléaire, F-91191 Gif-sur-Yvette (France); Roberts, Craig D. [Physics Division, Argonne National Laboratory, Argonne, IL 60439 (United States); Rodríguez-Quintero, Jose [Departamento de Física Aplicada, Facultad de Ciencias Experimentales, Universidad de Huelva, Huelva E-21071 (Spain); Tandy, Peter C. [Center for Nuclear Research, Department of Physics, Kent State University, Kent, OH 44242 (United States)

    2014-10-07

    The impulse-approximation expression used hitherto to define the pion's valence-quark distribution function is flawed because it omits contributions from the gluons which bind quarks into the pion. A corrected leading-order expression produces the model-independent result that quarks dressed via the rainbow–ladder truncation, or any practical analogue, carry all the pion's light-front momentum at a characteristic hadronic scale. Corrections to the leading contribution may be divided into two classes, responsible for shifting dressed-quark momentum into glue and sea-quarks. Working with available empirical information, we use an algebraic model to express the principal impact of both classes of corrections. This enables a realistic comparison with experiment that allows us to highlight the basic features of the pion's measurable valence-quark distribution, q{sup π}(x); namely, at a characteristic hadronic scale, q{sup π}(x)∼(1−x){sup 2} for x≳0.85; and the valence-quarks carry approximately two-thirds of the pion's light-front momentum.

  5. Basic features of the pion valence-quark distribution function

    The impulse-approximation expression used hitherto to define the pion's valence-quark distribution function is flawed because it omits contributions from the gluons which bind quarks into the pion. A corrected leading-order expression produces the model-independent result that quarks dressed via the rainbow–ladder truncation, or any practical analogue, carry all the pion's light-front momentum at a characteristic hadronic scale. Corrections to the leading contribution may be divided into two classes, responsible for shifting dressed-quark momentum into glue and sea-quarks. Working with available empirical information, we use an algebraic model to express the principal impact of both classes of corrections. This enables a realistic comparison with experiment that allows us to highlight the basic features of the pion's measurable valence-quark distribution, qπ(x); namely, at a characteristic hadronic scale, qπ(x)∼(1−x)2 for x≳0.85; and the valence-quarks carry approximately two-thirds of the pion's light-front momentum

  6. Sketching the pion's valence-quark generalised parton distribution

    C. Mezrag

    2015-02-01

    Full Text Available In order to learn effectively from measurements of generalised parton distributions (GPDs, it is desirable to compute them using a framework that can potentially connect empirical information with basic features of the Standard Model. We sketch an approach to such computations, based upon a rainbow-ladder (RL truncation of QCD's Dyson–Schwinger equations and exemplified via the pion's valence dressed-quark GPD, Hπv(x,ξ,t. Our analysis focuses primarily on ξ=0, although we also capitalise on the symmetry-preserving nature of the RL truncation by connecting Hπv(x,ξ=±1,t with the pion's valence-quark parton distribution amplitude. We explain that the impulse-approximation used hitherto to define the pion's valence dressed-quark GPD is generally invalid owing to omission of contributions from the gluons which bind dressed-quarks into the pion. A simple correction enables us to identify a practicable improvement to the approximation for Hπv(x,0,t, expressed as the Radon transform of a single amplitude. Therewith we obtain results for Hπv(x,0,t and the associated impact-parameter dependent distribution, qπv(x,|b→⊥|, which provide a qualitatively sound picture of the pion's dressed-quark structure at a hadronic scale. We evolve the distributions to a scale ζ=2 GeV, so as to facilitate comparisons in future with results from experiment or other nonperturbative methods.

  7. Shell structure, emerging collectivity, and valence p-n interactions

    Cakirli R.B.

    2014-03-01

    Full Text Available The structure of atomic nuclei depends on the interactions of its constituents, protons and neutrons. These interactions play a key role in the development of configuration mixing and in the onset of collectivity and deformation, in changes to the single particle energies and magic numbers, and in the microscopic origins of phase transitional behavior. Particularly important are the valence proton-neutron interactions which can be studied experimentally using double differences of binding energies extracted from high-precision mass measurements. The resulting quantities, called δVpn, are average interaction strengths between the last two protons and the last two neutrons. Focusing on the Z=50-82, N=82-126 shells, we have considered a number of aspects of these interactions, ranging from their relation to the underlying orbits, their behaviour near close shells and throughout major shells, their relation to the onset of collectivity and deformation, and the appearance of unexpected spikes in δVpn values for a special set of heavy nuclei with nearly equal numbers of valence protons and neutrons. We have calculated spatial overlaps between proton and neutron Nilsson orbits and compared these with the experimental results. Finally we also address the relation between masses (separation energies, changes in structure and valence nucleon number.

  8. Comment on ''Valence QCD: Connecting QCD to the quark model''

    The author criticize certain conclusions about the physics of hadrons drawn from a ''valence QCD'' approximation to QCD. Lattice QCD is not just useful as a technique for calculating strong interaction observables like the proton mass: it can also be used to help understand QCD. This is the goal of the work described in reference 1. Its authors present a field theory which they call valence QCD (vQCD) which they hope can be identified with the valence quark model. The key feature built into vQCD is a form of suppression of Z-graphs, i.e., of quarks propagating backward in time. The authors make sound arguments for the importance of trying to capture the essence of the quark model in a field-theoretic framework, and present some interesting results (both theoretical and numerical) on vQCD. This comment is not directed at the goals of vQCD but rather at certain conclusions about the physics of hadrons which the authors have drawn from their work which the author considers unjustified. Foremost among these is the claim highlighted in their abstract that baryon hyperfine interactions are ''largely attributed to the Goldstone boson exchanges between the quarks'' and not to standard one-gluon-exchange (OGE) forces

  9. Chromium valences in ureilite olivine and implications for ureilite petrogenesis

    Goodrich, C. A.; Sutton, S. R.; Wirick, S.; Jercinovic, M. J.

    2013-12-01

    Ureilites are a group of ultramafic achondrites commonly thought to be residues of partial melting on a carbon-rich asteroid. They show a large variation in FeO content (olivine Fo values ranging from ∼74 to 95) that cannot be due to igneous fractionation and suggests instead variation in oxidation state. The presence of chromite in only a few of the most ferroan (Fo 75-76) samples appears to support such a model. MicroXANES analyses were used in this study to determine the valence states of Cr (previously unknown) in olivine cores of 11 main group ureilites. The goal of this work was to use a method that is independent of Fo to determine the oxidation conditions under which ureilites formed, in order to evaluate whether the ureilite FeO-variation is correlated with oxidation state, and whether it is nebular or planetary in origin. Two of the analyzed samples, LEW 88774 (Fo 74.2) and NWA 766 (Fo 76.7) contain primary chromite; two others, LAP 03587 (Fo 74.4) and CMS 04048 (Fo 76.2) contain sub-micrometer-sized exsolutions of chromite + Ca-rich pyroxene in olivine; and one, EET 96328 (Fo 85.2) contains an unusual chromite grain of uncertain origin. No chromite has been observed in the remaining six samples (Fo 77.4-92.3). Chromium in olivine in all eleven samples was found to be dominated by the divalent species, with valences ranging from 2.10 ± 0.02 (1σ) to 2.46 ± 0.04. The non-chromite-bearing ureilites have the most reduced Cr, with a weighted mean valence of 2.12 ± 0.01, i.e., Cr2+/Cr3+ = 7.33. All low-Fo chromite-bearing ureilites have more oxidized Cr, with valences ranging from 2.22 ± 0.03 to 2.46 ± 0.04. EET 96328, whose chromite grain we interpret as a late-crystallizing phase, yielded a reduced Cr valence of 2.15 ± 0.07, similar to the non-chromite-bearing samples. Based on the measured Cr valences, magmatic (1200-1300 °C) oxygen fugacities (fO2) of the non-chromite-bearing samples were estimated to be in the range IW-1.9 to IW-2.8 (assuming

  10. Optoelectronic properties of valence-state-controlled amorphous niobium oxide

    Onozato, Takaki; Katase, Takayoshi; Yamamoto, Akira; Katayama, Shota; Matsushima, Koichi; Itagaki, Naho; Yoshida, Hisao; Ohta, Hiromichi

    2016-06-01

    In order to understand the optoelectronic properties of amorphous niobium oxide (a-NbO x ), we have investigated the valence states, local structures, electrical resistivity, and optical absorption of a-NbO x thin films with various oxygen contents. It was found that the valence states of Nb ion in a-NbO x films can be controlled from 5+  to 4+  by reducing oxygen pressure during film deposition at room temperature, together with changing the oxide-ion arrangement around Nb ion from Nb2O5-like to NbO2-like local structure. As a result, a four orders of magnitude reduction in the electrical resistivity of a-NbO x films was observed with decreasing oxygen content, due to the carrier generation caused by the appearance and increase of an oxygen-vacancy-related subgap state working as an electron donor. The tunable optoelectronic properties of a-NbO x films by valence-state-control with oxygen-vacancy formation will be useful for potential flexible optoelectronic device applications.

  11. The valence and spectral properties of rare-earth clusters

    Peters, L; Litsarev, M S; Katsnelson, A Delin M I; Kirilyuk, A; Johansson, B; Sanyal, B; Eriksson, O

    2016-01-01

    The rare-earths are known to have intriguing changes of the valence, depending on chemical surrounding or geometry. Here we make predictions from theory that combines density functional theory with atomic multiplet-theory, on the transition of valence when transferring from the atomic divalent limit to the trivalent bulk, passing through different sized clusters, of selected rare-earths. We predict that Tm clusters show an abrupt change from pure divalent to pure trivalent at a size of 6 atoms, while Sm and Tb clusters are respectively pure divalent and trivalent up to 8 atoms. Larger Sm clusters are argued to likely make a transition to a mixed valent, or trivalent, configuration. The valence of all rare-earth clusters, as a function of size, is predicted from interpolation of our calculated results. We argue that the here predicted behavior is best analyzed by spectroscopic measurements, and provide theoretical spectra, based on dynamical mean field theory, in the Hubbard-I approximation, to ease experiment...

  12. Predicting the Valence of a Scene from Observers' Eye Movements.

    R-Tavakoli, Hamed; Atyabi, Adham; Rantanen, Antti; Laukka, Seppo J; Nefti-Meziani, Samia; Heikkilä, Janne

    2015-01-01

    Multimedia analysis benefits from understanding the emotional content of a scene in a variety of tasks such as video genre classification and content-based image retrieval. Recently, there has been an increasing interest in applying human bio-signals, particularly eye movements, to recognize the emotional gist of a scene such as its valence. In order to determine the emotional category of images using eye movements, the existing methods often learn a classifier using several features that are extracted from eye movements. Although it has been shown that eye movement is potentially useful for recognition of scene valence, the contribution of each feature is not well-studied. To address the issue, we study the contribution of features extracted from eye movements in the classification of images into pleasant, neutral, and unpleasant categories. We assess ten features and their fusion. The features are histogram of saccade orientation, histogram of saccade slope, histogram of saccade length, histogram of saccade duration, histogram of saccade velocity, histogram of fixation duration, fixation histogram, top-ten salient coordinates, and saliency map. We utilize machine learning approach to analyze the performance of features by learning a support vector machine and exploiting various feature fusion schemes. The experiments reveal that 'saliency map', 'fixation histogram', 'histogram of fixation duration', and 'histogram of saccade slope' are the most contributing features. The selected features signify the influence of fixation information and angular behavior of eye movements in the recognition of the valence of images. PMID:26407322

  13. Sketching the pion's valence-quark generalised parton distribution

    Mezrag, C; Moutarde, H; Roberts, C D; Rodriguez-Quintero, J; Sabatie, F; Schmidt, S M

    2014-01-01

    In order to learn effectively from measurements of generalised parton distributions (GPDs), it is desirable to compute them using a framework that can potentially connect empirical information with basic features of the Standard Model. We sketch an approach to such computations, based upon a rainbow-ladder (RL) truncation of QCD's Dyson-Schwinger equations and exemplified via the pion's valence dressed-quark GPD, $H_\\pi^{\\rm v}(x,\\xi,t)$. Our analysis focuses primarily on $\\xi=0$, although we also capitalise on the symmetry-preserving nature of the RL truncation by connecting $H_\\pi^{\\rm v}(x,\\xi=\\pm 1,t)$ with the pion's valence-quark parton distribution amplitude. We explain that the impulse-approximation used hitherto to define the pion's valence dressed-quark GPD is generally invalid owing to omission of contributions from the gluons which bind dressed-quarks into the pion. A simple correction enables us to identify a practicable improvement to the approximation for $H_\\pi^{\\rm v}(x,0,t)$, expressed as th...

  14. Optoelectronic properties of valence-state-controlled amorphous niobium oxide.

    Onozato, Takaki; Katase, Takayoshi; Yamamoto, Akira; Katayama, Shota; Matsushima, Koichi; Itagaki, Naho; Yoshida, Hisao; Ohta, Hiromichi

    2016-06-29

    In order to understand the optoelectronic properties of amorphous niobium oxide (a-NbO x ), we have investigated the valence states, local structures, electrical resistivity, and optical absorption of a-NbO x thin films with various oxygen contents. It was found that the valence states of Nb ion in a-NbO x films can be controlled from 5+  to 4+  by reducing oxygen pressure during film deposition at room temperature, together with changing the oxide-ion arrangement around Nb ion from Nb2O5-like to NbO2-like local structure. As a result, a four orders of magnitude reduction in the electrical resistivity of a-NbO x films was observed with decreasing oxygen content, due to the carrier generation caused by the appearance and increase of an oxygen-vacancy-related subgap state working as an electron donor. The tunable optoelectronic properties of a-NbO x films by valence-state-control with oxygen-vacancy formation will be useful for potential flexible optoelectronic device applications. PMID:27168317

  15. Band Structure Analysis of La0.7Sr0.3MnO3 Perovskite Manganite Using a Synchrotron

    Hong-Sub Lee

    2015-01-01

    Full Text Available Oxide semiconductors and their application in next-generation devices have received a great deal of attention due to their various optical, electric, and magnetic properties. For various applications, an understanding of these properties and their mechanisms is also very important. Various characteristics of these oxides originate from the band structure. In this study, we introduce a band structure analysis technique using a soft X-ray energy source to study a La0.7Sr0.3MnO3 (LSMO oxide semiconductor. The band structure is formed by a valence band, conduction band, band gap, work function, and electron affinity. These can be determined from secondary electron cut-off, valence band spectrum, O 1s core electron, and O K-edge measurements using synchrotron radiation. A detailed analysis of the band structure of the LSMO perovskite manganite oxide semiconductor thin film was established using these techniques.

  16. Determination of band alignment in the single-layer MoS2/WSe2 heterojunction

    Chiu, Ming-Hui

    2015-07-16

    The emergence of two-dimensional electronic materials has stimulated proposals of novel electronic and photonic devices based on the heterostructures of transition metal dichalcogenides. Here we report the determination of band offsets in the heterostructures of transition metal dichalcogenides by using microbeam X-ray photoelectron spectroscopy and scanning tunnelling microscopy/spectroscopy. We determine a type-II alignment between MoS2 and WSe2 with a valence band offset value of 0.83 eV and a conduction band offset of 0.76 eV. First-principles calculations show that in this heterostructure with dissimilar chalcogen atoms, the electronic structures of WSe2 and MoS2 are well retained in their respective layers due to a weak interlayer coupling. Moreover, a valence band offset of 0.94 eV is obtained from density functional theory, consistent with the experimental determination.

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

    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.

  18. Excitations of one-valence-proton, one-valence-neutron nucleus 210Bi from cold-neutron capture

    The low-spin structure of one-proton, one-neutron 210Bi nucleus was investigated in cold-neutron capture reaction on 209Bi. 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 210Bi 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− octupole vibration in 208Pb which provides also the possibility of testing the calculations involving the core excitations

  19. Influence of the sequence on the ab initio band structures of single and double stranded DNA models

    The solid state physical approach is widely used for the characterization of electronic properties of DNA. In the simplest case the helical symmetry is explicitly utilized with a repeat unit containing only a single nucleotide or nucleotide pair. This model provides a band structure that is easily interpretable and reflects the main characteristic features of the single nucleotide or a nucleotide pair chain, respectively. The chemical variability of the different DNA chains is, however, almost completely neglected in this way. In the present work we have investigated the effect of the different sequences on the band structure of periodic DNA models. For this purpose we have applied the Hartree–Fock crystal orbital method for single and double stranded DNA chains with two different subsequent nucleotides in the repeat unit of former and two different nucleotide pairs in the latter case, respectively. These results are compared to simple helical models with uniform sequences. The valence and conduction bands related to the stacked nucleotide bases of single stranded DNA built up only from guanidine as well as of double stranded DNA built up only from guanidine–cytidine pairs showed special properties different from the other cases. Namely, they had higher conduction and lower valence band positions and this way larger band gaps and smaller widths of these bands. With the introduction of non-uniform guanidine containing sequences band structures became more similar to each other and to the band structures of other sequences without guanidine. The maximal bandwidths of the non-uniform sequences are considerably smaller than in the case of uniform sequences implying smaller charge carrier mobilities both in the conduction and valence bands. - Highlights: • HF Energy bands in DNA. • The role of aperiodicity in the DNA band structure. • Hole mobilities in quasi-periodic DNA with broader valence bands

  20. Identification of the 0.95 eV luminescence band in n-type GaAs:Si

    The luminescence band at 0.95 eV has been identified as originating from the transition within (SiGaVGaSiGa) complexes by comparing cathodoluminescence and positron annihilation spectra. The upper and lower energy levels of the molecule-like defect complexes are suggested to lie at 22 meV below the conduction band and at about 0.5 eV above the valence band, respectively

  1. On valence electron density, energy dissipation and plasticity of bulk metallic glasses

    Highlights: ► Relationship between valence electron density and plasticity of metallic glasses. ► Poisson's ratio increases as electron density decreases. ► Energy dissipation proposed to understand plasticity. ► Low electron density indicates small activation energy. -- Abstract: In conventional crystalline alloys, valence electron density (VED) is one of the most significant factors in determining their phase stability and mechanical properties. Extending the concept to metallic glasses (MGs), it is found, not totally surprisingly, that their mechanical properties are VED-dependent as in crystalline alloys. Interestingly, the whole VED region can be separated into two zones: Zone 1 consists of Mg-, Ca-, and RE-based (RE for rare earth) alloys; Zone 2 consists of the rest of MGs. In either zone, for each type of MGs, Poisson's ratio generally decreases as VED increases. From the energy dissipation viewpoint proposed recently, the amorphous plasticity is closely related to the activation energy for the operation of shear-transformation-zones (STZs). Smaller STZ activation energy suggests higher ductility because STZs with lower activation energy are able to convert deformation work more efficiently into configurational energy rather than heat, which yields mechanical softening and advances the growth of shear bands (SBs). Following this model, it is revealed that the activation energies for STZ operation and crystallization are certainly proportional to VED. Thus, it is understood that, in Zone 2, MGs have a smaller VED and hence lower activation energies which are favorable for ductility and Poisson's ratio. In Zone 1, MGs have the lowest VED but apparent brittleness because either of low glass transition temperature and poor resistance to oxidation or of a large fraction of covalent bonds

  2. Spectroscopic investigation of the Dergaon meteorite with reference to 10 m and 20 m bands

    A Gohain Barua; B R Boruah; S Bhattacharyya; G D Baruah

    2003-01-01

    Analysis of a part of the meteorite which fell at Dergaon (India) on March 2, 16.40 local time (2001) is presented with the help of FTIR, absorption and atomic spectra. The FTIR spectrum exhibits prominent absorption bands in the region 800–1100 cm-1, originating from the valence vibration of SiO4, a basic component of the silicate lattice.

  3. Crystal structure and band gap determination of HfO2 thin films

    Cheynet, M.C.; Pokrant, S.; Tichelaar, F.D.; Rouvière, J.L.

    2007-01-01

    Valence electron energy loss spectroscopy (VEELS) and high resolution transmission electron microscopy (HRTEM) are performed on three different HfO2 thin films grown on Si (001) by chemical vapor deposition (CVD) or atomic layer deposition (ALD). For each sample the band gap (Eg) is determined by lo

  4. Temperature dependent band offsets in PbSe/PbEuSe quantum well heterostructures

    Simma, M.; Bauer, G.; Springholz, G. [Institut fuer Halbleiter und Festkoerperphysik, Johannes Kepler Universitaet, A-4040 Linz (Austria)

    2012-10-22

    The band offsets of PbSe/Pb{sub 1-x}Eu{sub x}Se multi-quantum wells grown by molecular beam epitaxy are determined as a function of temperature and europium content using temperature-modulated differential transmission spectroscopy. The confined quantum well states in the valence and conduction bands are analyzed using a k{center_dot}p model with envelope function approximation. From the fit of the experimental data, the normalized conduction band offset is determined as 0.45{+-}0.15 of the band gap difference, independently of Eu content up to 14% and temperature from 20 to 300 K.

  5. Compositional dependence of the band gap in Ga(NAsP) quantum well heterostructures

    We present experimental and theoretical studies of the composition dependence of the direct band gap energy in Ga(NAsP)/GaP quantum well heterostructures grown on either (001) GaP- or Si-substrates. The theoretical description takes into account the band anti-crossing model for the conduction band as well as the modification of the valence subband structure due to the strain resulting from the pseudomorphic epitaxial growth on the respective substrate. The composition dependence of the direct band gap of Ga(NAsP) is obtained for a wide range of nitrogen and phosphorus contents relevant for laser applications on Si-substrate

  6. The complex band structure for armchair graphene nanoribbons

    Zhang Liu-Jun; Xia Tong-Sheng

    2010-01-01

    Using a tight binding transfer matrix method, we calculate the complex band structure of armchair graphene nanoribbons. The real part of the complex band structure calculated by the transfer matrix method fits well with the bulk band structure calculated by a Hermitian matrix. The complex band structure gives extra information on carrier's decay behaviour. The imaginary loop connects the conduction and valence band, and can profoundly affect the characteristics of nanoscale electronic device made with graphene nanoribbons. In this work, the complex band structure calculation includes not only the first nearest neighbour interaction, but also the effects of edge bond relaxation and the third nearest neighbour interaction. The band gap is classified into three classes. Due to the edge bond relaxation and the third nearest neighbour interaction term, it opens a band gap for N= 3M-1. The band gap is almost unchanged for N = 3M + 1, but decreased for N = 3M. The maximum imaginary wave vector length provides additional information about the electrical characteristics of graphene nmaoribbons, and is also classified into three classes.

  7. Dispersion in optical fibers and timing for particle identification

    Paleari, Fabio

    2002-01-01

    In the framework of the TOF Wall laser calibration system of the HARP experiment, a study of time dispersion properties of mono-mode and multi-mode optical fibers in the green band (532 nm) has been carried out. Dispersion less than 4 ps/m has been obtained with $\\approx$10 $\\mu$m core diameter fibers.

  8. First-principles band-structure calculations and X-ray photoelectron spectroscopy studies of the electronic structure of TlPb{sub 2}Cl{sub 5}

    Khyzhun, O.Y., E-mail: khyzhun@ipms.kiev.ua [Institute for Problems of Materials Science, National Academy of Sciences of Ukraine, 3 Krzhyzhanivsky Street, Kyiv 03142 (Ukraine); Bekenev, V.L.; Denysyuk, N.M. [Institute for Problems of Materials Science, National Academy of Sciences of Ukraine, 3 Krzhyzhanivsky Street, Kyiv 03142 (Ukraine); Parasyuk, O.V. [Department of Inorganic and Physical Chemistry, Eastern European National University, 13 Voli Avenue, Lutsk 43025 (Ukraine); Fedorchuk, A.O. [Department of Inorganic and Organic Chemistry, Lviv National University of Veterinary Medicine and Biotechnologies, Pekarska St., 50, 79010 Lviv (Ukraine)

    2014-01-05

    Highlights: • Electronic structure of TlPb{sub 2}Cl{sub 5} is calculated by the FP-LAPW method. • The valence band is dominated by contributions of Cl 3p states. • Contributions of Pb 6p{sup *} states dominate at the bottom of the conduction band. • The FP-LAPW data allow concluding that TlPb{sub 2}Cl{sub 5} is an indirect-gap material. • XPS core-level and valence-band spectra of polycrystalline TlPb{sub 2}Cl{sub 5} are measured. -- Abstract: We report on first-principles calculations of total and partial densities of states of atoms constituting TlPb{sub 2}Cl{sub 5} using the full potential linearized augmented plane wave (FP-LAPW) method. The calculations reveal that the valence band of TlPb{sub 2}Cl{sub 5} is dominated by contributions of the Cl 3p-like states, which contribute mainly at the top of the valence band with also significant contributions throughout the whole valence-band region. In addition, the bottom of the conduction band of TlPb{sub 2}Cl{sub 5} is composed mainly of contributions of the unoccupied Pb 6p-like states. Our FP-LAPW data indicate that the TlPb{sub 2}Cl{sub 5} compound is an indirect-gap material with band gap of 3.42 eV. The X-ray photoelectron core-level and valence-band spectra for pristine and Ar{sup +} ion-irradiated surfaces of a TlPb{sub 2}Cl{sub 5} polycrystalline sample were measured. The measurements reveal high chemical stability and confirm experimentally the low hygroscopicity of TlPb{sub 2}Cl{sub 5} surface.

  9. Relaxation of femtosecond photoexcited electrons in a polar indirect band-gap semiconductor nanoparticle

    Navinder Singh

    2005-01-01

    A model calculation is given for the energy relaxation of a non-equilibrium distribution of hot electrons (holes) prepared in the conduction (valence) band of a polar indirect band-gap semiconductor, which has been subjected to homogeneous photoexcitation by a femtosecond laser pulse. The model assumes that the pulsed photoexcitation creates two distinct but spatially interpenetrating electron and hole non-equilibrium subsystems that initially relax non-radiatively through the electron (hole)–phonon processes towards the conduction (valence) band minimum (maximum), and finally radiatively through the phonon-assisted electron–hole recombination across the band-gap, which is a relatively slow process. This leads to an accumulation of electrons (holes) at the conduction (valence) band minimum (maximum). The resulting peaking of the carrier density and the entire evolution of the hot electron (hole) distribution has been calculated. The latter may be time resolved by a pump-probe study. The model is particularly applicable to a divided (nanometric) polar indirect band-gap semiconductor with a low carrier concentration and strong electron–phonon coupling, where the usual two-temperature model [1–4] may not be appropriate.

  10. Spectroscopic Study of Band Alignment in Alternative High-k MOS Dielectric Stacks

    Bersch, E.; Rangan, S.; Garfunkel, E.; Bartynski, R. A.

    2007-03-01

    The study of high-k dielectrics and metal gate electrodes is critical to next generation MOSFETs. We have measured the band offsets of alternative MOS stacks using photoemission and inverse photoemission in the same chamber as well as synchrotron photoemission. At Rutgers, we have measured the valence and conduction band densities of states (DOS) and edges with UV photoemission and inverse photoemission, respectively, in situ. Using synchrotron photoemission we have measured the core level positions as well as the valence band DOS of clean and metallized dielectric/Si systems. The measurement of the chemical shifts of the core levels upon metallization enables us to evaluate the conduction band offset at the metal/dielectric interface. For Hf(x)Si(1-x)O(2), we find the conduction band offset (CBO) does not change as x is varied from 1 to 0.8, but the valence band offset increases by 0.4 eV. Titanium, aluminum and ruthenium were chosen as gate metals because of their prospective use as low and high workfunction metals in dual metal gate CMOS devices. We measured the CBO for the Ti, Al and Ru/Hf(x)Si(1-x)O(2) interfaces and found barriers involving Ti and Ru to be in good agreement with the interface gap state model, whereas the barrier involving Al deviated substantially from it due to the formation of an AlO(X) layer at the interface.

  11. Valence-quark distribution functions in the kaon and pion

    Chen, Chen; Chang, Lei; Roberts, Craig D.; Wan, Shaolong; Zong, Hong-Shi

    2016-04-01

    We describe expressions for pion and kaon dressed-quark distribution functions that incorporate contributions from gluons which bind quarks into these mesons and hence overcome a flaw of the commonly used handbag approximation. The distributions therewith obtained are purely valence in character, ensuring that dressed quarks carry all the meson's momentum at a characteristic hadronic scale and vanish as (1 -x )2 when Bjorken-x →1 . Comparing such distributions within the pion and kaon, it is apparent that the size of S U (3 ) -flavor symmetry breaking in meson parton distribution functions is modulated by the flavor dependence of dynamical chiral symmetry breaking. Corrections to these leading-order formulas may be divided into two classes, responsible for shifting dressed-quark momentum into glue and sea quarks. Working with available empirical information, we build an algebraic framework that is capable of expressing the principal impact of both classes of corrections. This enables a realistic comparison with experiment which allows us to identify and highlight basic features of measurable pion and kaon valence-quark distributions. We find that whereas roughly two thirds of the pion's light-front momentum is carried by valence dressed quarks at a characteristic hadronic scale; this fraction rises to 95% in the kaon; evolving distributions with these features to a scale typical of available Drell-Yan data produces a kaon-to-pion ratio of u -quark distributions that is in agreement with the single existing data set, and predicts a u -quark distribution within the pion that agrees with a modern reappraisal of π N Drell-Yan data. Precise new data are essential in order to validate this reappraisal and because a single modest-quality measurement of the kaon-to-pion ratio cannot be considered definitive.

  12. Dispersion, Controlled Dispersion, and Three Applications

    Bradshaw, Douglas H

    2010-01-01

    Over the past 15 years, several groups have engineered media that are both strongly dispersive and roughly transparent for some finite bandwidth. Relationships and intuitive models that are satisfactory when it is reasonable to neglect dispersion may then fail. We analyze three such cases of failure. First, a simple generalization of the Abraham and Minkowski momenta to dispersive media entails multiplying each per-photon momentum by $n/n_g$, where $n$ is the refractive index and $n_g$ is the group index. The resulting forms are experimentally relevant for the case of the Abraham momentum, but not for the Minkowski momentum. We show how dispersion modulates the displacement of a sphere embedded in a dispersive medium by a pulse. Second, pulse transformation in a nonstationary medium is modulated by the presence of dispersion. Using an explicit description of the kinetics of dispersive nonstationary inhomogeneous media, we show how the group velocity can modulate pulse response to a change in the refractive in...

  13. Valence-to-core-detected X-ray absorption spectroscopy

    Hall, Eleanor R.; Pollock, Christopher J.; Bendix, Jesper;

    2014-01-01

    transitions from filled ligand orbitals to the metal 1s core hole, with distinct energetic shifts for ligands of differing ionization potentials. VtC-detected XAS data were obtained from multiple valence emission features for a series of well-characterized Mn model compounds; taken together, these data...... XAS, nonresonant XES, and VtC RXES data were all modeled within a density functional theory approach. While the TFY XAS and nonresonant XES data are readily interpreted by theory, the VtC RXES cannot be reproduced within such a simplified model. Nonetheless, dramatic changes in the experimental...

  14. Electronic structure of MoSe2, MoS2, and WSe2. I. Band-structure calculations and photoelectron spectroscopy

    Coehoorn, R.; Haas, C.; Dijkstra, J.; Flipse, C.J.F.; de Groot, R. A.; Wold, A.

    1987-01-01

    The band structures of the semiconducting layered compounds MoSe2, MoS2, and WSe2 have been calculated self-consistently with the augmented-spherical-wave method. Angle-resolved photoelectron spectroscopy of MoSe2 using He I, He II, and Ne I radiation, and photon-energy-dependent normal-emission photoelectron spectroscopy using synchrotron radiation, show that the calculational results give a good description of the valence-band structure. At about 1 eV below the top of the valence band a dis...

  15. Dispersing powders in liquids

    Nelson, RD

    1988-01-01

    This book provides powder technologists with laboratory procedures for selecting dispersing agents and preparing stable dispersions that can then be used in particle size characterization instruments. Its broader goal is to introduce industrial chemists and engineers to the phenomena, terminology, physical principles, and chemical considerations involved in preparing and handling dispersions on a commercial scale. The book introduces novices to: - industrial problems due to improper degree of dispersion; - the nomenclature used in describing particles; - the basic physica

  16. Quantitative dispersion microscopy

    Fu, Dan; Choi, Wonshik; Sung, Yongjin; Yaqoob, Zahid; Dasari, Ramachandra R.; Feld, Michael

    2010-01-01

    Refractive index dispersion is an intrinsic optical property and a useful source of contrast in biological imaging studies. In this report, we present the first dispersion phase imaging of living eukaryotic cells. We have developed quantitative dispersion microscopy based on the principle of quantitative phase microscopy. The dual-wavelength quantitative phase microscope makes phase measurements at 310 nm and 400 nm wavelengths to quantify dispersion (refractive index increment ratio) of live...

  17. $^{16}$O + $^{16}$O molecular structures of positive- and negative-parity superdeformed bands in $^{34}$S

    Taniguchi, Yasutaka

    2014-01-01

    The structures of excited states in $^{34}$S are investigated using the antisymmetrized molecular dynamics and generator coordinate method (GCM). The GCM basis wave functions are calculated via energy variation with a constraint on the quadrupole deformation parameter $\\beta$. By applying the GCM after parity and angular momentum projections, the coexistence of two positive- and one negative-parity superdeformed (SD) bands are predicted, and low-lying states and other deformed bands are obtained. The SD bands have structures of $^{16}$O + $^{16}$O + two valence neutrons in molecular orbitals around the two $^{16}$O cores in a cluster picture. The configurations of the two valence neutrons are $\\delta^2$ and $\\pi^2$ for the positive-parity SD bands and $\\pi^1\\delta^1$ for the negative-parity SD band. The structural changes of the yrast states are also discussed.

  18. 16O + 16O molecular structures of positive- and negative-parity superdeformed bands in 34S

    Taniguchi Yasutaka

    2016-01-01

    Full Text Available The structures of excited states in 34S are investigated using the antisymmetrized molecular dynamics and generator coordinate method(GCM. The GCM basis wave functions are calculated via energy variation with a constraint on the quadrupole deformation parameter β. By applying the GCM after parity and angular momentum projections, the coexistence of two positive- and one negative-parity super de formed(SD bands are predicted, and low-lying states and other deformed bands are obtained. The SD bands have structures of 16O + 16O + two valence neutrons in molecular orbitals around the two 16O cores in a cluster picture. The configurations of the two valence neutrons are δ2 and π2 for the positive-parity SD bands and π1δ1 for the negative parity SD band.

  19. Band alignment of vanadium oxide as an interlayer in a hafnium oxide-silicon gate stack structure

    Zhu, Chiyu; Kaur, Manpuneet; Tang, Fu; Liu, Xin; Smith, David J.; Nemanich, Robert J.

    2012-10-01

    Vanadium oxide (VO2) is a narrow band gap material (Eg = 0.7 eV) with a thermally induced insulator-metal phase transition at ˜343 K and evidence of an electric field induced transition at T oxidized Si(100) surface and a 2 nm hafnium oxide (HfO2) layer. The layer structure was confirmed with high resolution transmission electron microscopy. The electronic properties were characterized with x-ray and ultraviolet photoemission spectroscopy, and the band alignment was deduced on both n-type and p-type Si substrates. The valence band offset between VO2 and SiO2 is measured to be 4.0 eV. The valence band offset between HfO2 and VO2 is measured to be ˜3.4 eV. The band relation developed from these results demonstrates the potential for charge storage and switching for the embedded VO2 layer.

  20. Band structure of semiconductors

    Tsidilkovski, I M

    2013-01-01

    Band Structure of Semiconductors provides a review of the theoretical and experimental methods of investigating band structure and an analysis of the results of the developments in this field. The book presents the problems, methods, and applications in the study of band structure. Topics on the computational methods of band structure; band structures of important semiconducting materials; behavior of an electron in a perturbed periodic field; effective masses and g-factors for the most commonly encountered band structures; and the treatment of cyclotron resonance, Shubnikov-de Haas oscillatio

  1. Band structures of TiO2 doped with N, C and B

    2006-01-01

    This study on the band structures and charge densities of nitrogen (N)-, carbon (C)- and boron (B)-doped titanium dioxide (TiO2) by first-principles simulation with the CASTEP code (Segall et al., 2002) showed that the three 2p bands of impurity atom are located above the valence-band maximum and below the Ti 3d bands, and that along with the decreasing of impurity atomic number, the fluctuations become more intensive. We cannot observe obvious band-gap narrowing in our result.Therefore, the cause of absorption in visible light might be the isolated impurity atom 2p states in band-gap rather than the band-gap narrowing.

  2. Coupled-cluster based basis sets for valence correlation calculations

    Claudino, Daniel; Gargano, Ricardo; Bartlett, Rodney J.

    2016-03-01

    Novel basis sets are generated that target the description of valence correlation in atoms H through Ar. The new contraction coefficients are obtained according to the Atomic Natural Orbital (ANO) procedure from CCSD(T) (coupled-cluster singles and doubles with perturbative triples correction) density matrices starting from the primitive functions of Dunning et al. [J. Chem. Phys. 90, 1007 (1989); ibid. 98, 1358 (1993); ibid. 100, 2975 (1993)] (correlation consistent polarized valence X-tuple zeta, cc-pVXZ). The exponents of the primitive Gaussian functions are subject to uniform scaling in order to ensure satisfaction of the virial theorem for the corresponding atoms. These new sets, named ANO-VT-XZ (Atomic Natural Orbital Virial Theorem X-tuple Zeta), have the same number of contracted functions as their cc-pVXZ counterparts in each subshell. The performance of these basis sets is assessed by the evaluation of the contraction errors in four distinct computations: correlation energies in atoms, probing the density in different regions of space via (-3 ≤ n ≤ 3) in atoms, correlation energies in diatomic molecules, and the quality of fitting potential energy curves as measured by spectroscopic constants. All energy calculations with ANO-VT-QZ have contraction errors within "chemical accuracy" of 1 kcal/mol, which is not true for cc-pVQZ, suggesting some improvement compared to the correlation consistent series of Dunning and co-workers.

  3. Energetics and thermodynamic stability of the mixed valence ytterbium germanides.

    Balducci, G; Brutti, S; Ciccioli, A; Gigli, G; Palenzona, A; Pani, M

    2007-05-17

    The results of an experimental study concerning the thermodynamic stability of the Yb germanides, described as intermediate valence compounds, complemented by a computational investigation for the Yb3Ge5 compound are reported. These compounds belong to the rare earth (RE) tetrelides (tetrel = Si, Ge, i.e., group 14 elements), a class of intermetallic materials showing unusual and promising physical properties (giant magnetocaloric effect, magnetostriction, and magnetoresistence). The high-temperature decomposition reactions of the Yb-Ge intermediate phases were studied experimentally by means of the KEMS (Knudsen effusion mass spectrometry) and KEWL (Knudsen effusion weight loss) techniques. From the reaction enthalpies derived by measuring the Yb(g) decomposition pressures as a function of temperature, the heats of formation of five out of six of the intermediate phases in the Yb-Ge system were calculated. From the computational side, the stability of the Yb3Ge5(s) compound has been investigated by DFT-LCAO-B3LYP (density functional theory-linear combination of atomic orbitals-hybrid b3lyp exchange-correlation functional) first principles calculations deriving its equilibrium geometry and the enthalpy of formation at 0 K in relation to the intermediate valence state of Yb in the lattice. PMID:17444673

  4. Photonic band gap materials

    An overview of the theoretical and experimental efforts in obtaining a photonic band gap, a frequency band in three-dimensional dielectric structures in which electromagnetic waves are forbidden, is presented

  5. Processing negative valence of word pairs that include a positive word.

    Itkes, Oksana; Mashal, Nira

    2016-09-01

    Previous research has suggested that cognitive performance is interrupted by negative relative to neutral or positive stimuli. We examined whether negative valence affects performance at the word or phrase level. Participants performed a semantic decision task on word pairs that included either a negative or a positive target word. In Experiment 1, the valence of the target word was congruent with the overall valence conveyed by the word pair (e.g., fat kid). As expected, response times were slower in the negative condition relative to the positive condition. Experiment 2 included target words that were incongruent with the overall valence of the word pair (e.g., fat salary). Response times were longer for word pairs whose overall valence was negative relative to positive, even though these word pairs included a positive word. Our findings support the Cognitive Primacy Hypothesis, according to which emotional valence is extracted after conceptual processing is complete. PMID:26008637

  6. Virtual Distance and Soundstage, and their Impacts on Experienced Emotional Valence

    Christensen, Justin

    2015-01-01

    Research from animal ethology and affective neuroscience suggest that a listener’s perceived distance from a signal source can alter their experienced emotional valence of the music. Furthermore, appraisal theories of emotion suggest that emotionally valenced responses will diverge according...... to the type of emotion presented. For these exploratory investigations, subjects listen to selected musical excerpts on speakers in combination with a tactile transducer attached to their chair. The listening sessions are recorded on EEG supported by subject feedback responses. My hypothesis is that musical...... stimuli should cause stronger valenced responses in the nearfield than at a distance. Thus, music experienced as being negatively valenced at a distance should be more negatively valenced in nearfield, and music that is experienced as having a positive valence at a distance should be more positively...

  7. First-Order Structural Change Accompanied by Yb Valence Transition in YbInCu4

    Tsutsui, Satoshi; Sugimoto, Kunihisa; Tsunoda, Ryoma; Hirose, Yusuke; Mito, Takeshi; Settai, Rikio; Mizumaki, Masaichiro

    2016-06-01

    A diffraction experiment using high-energy X-rays was carried out on YbInCu4. Below the Yb valence transition temperature, the splitting of Bragg peaks was detected in high-order reflections. No superlattice reflections accompanying the valence ordering were found below the transition temperature. These experimental findings indicate that a structural change from a cubic structure to a tetragonal structure without valence ordering occurs at the transition temperature. Such a structural change free from any valence ordering is difficult to understand only in terms of Yb valence degrees of freedom. This means that the structural change may be related to electronic symmetries such as quadrupolar degrees of freedom as well as to the change in Yb valence.

  8. X-ray absorption study of intermediate valence in Sm1-xGdxS alloys

    X-ray absorption near edge structure (XANES) measurements above LH edge of Sm are employed to study the intermediate valence in Sm1-xGdxS(0.05 ≤ x ≤ 0.30) alloys. The split white lines at the LH edge of Sm are used to determine the average valence of SM in these alloys. The internal chemical pressure generated by substitution of smaller trivalent cation, Gd, for Sm drives the latter to a higher valence. Sm valence increases smoothly first and then undergoes an abrupt increment at a critical concentration of 16 at.% of Gd. At concentration of Gd higher than 16 at. % the increase in Sm valence is smooth and small. The data for Sm average valence for Sm1-xGdxS alloys obtained by LH absorption edges shows fair agreement with other techniques

  9. A continuous mapping between space and valence with left- and right-handers.

    Freddi, Sébastien; Brouillet, Thibaut; Cretenet, Joël; Heurley, Loïc P; Dru, Vincent

    2016-06-01

    In this research, we examined whether emotional valence could correspond to a continuous lateral bias in space, according to a mental metaphor that establishes the mapping between a concrete domain (space) and an abstract one (valence). Because acting with one's dominant hand is associated with fluency and positive valence (the bodily specificity hypothesis, or BSH), we asked strong right- and left-handers to perform two spatial location tasks using emotional faces with seven levels of valence. We hypothesized and showed through two studies that, according to the BSH, extreme valenced stimuli (as compared to moderate and weak ones) would be located more at the extremity of a horizontal line, according to the correspondences between handedness and the different valences of the stimuli. This research establishes that spatial and continuous mapping of emotions was obtained while controlling for motivational direction. PMID:26428669

  10. Dispersion analysis with inverse dielectric function modelling.

    Mayerhöfer, Thomas G; Ivanovski, Vladimir; Popp, Jürgen

    2016-11-01

    We investigate how dispersion analysis can profit from the use of a Lorentz-type description of the inverse dielectric function. In particular at higher angles of incidence, reflectance spectra using p-polarized light are dominated by bands from modes that have their transition moments perpendicular to the surface. Accordingly, the spectra increasingly resemble inverse dielectric functions. A corresponding description can therefore eliminate the complex dependencies of the dispersion parameters, allow their determination and facilitate a more accurate description of the optical properties of single crystals. PMID:27294550

  11. The determination of the acoustical phonon dispersion branches of CePd3 by inelastic neutron diffraction

    The result of this thesis is, that the phonon dispersion of CePd3, measured by inelastic neutron scattering, does not show any phonon softening effects due to valence fluctuations as it is observed in the phonon dispersion spectra of TmSe, SmS under pressure and SMsub(.75)Ysub(.25)S in dependence of the temperature. Even at low temperature no softening effects could be detected in comparison to the room temperature data. However we see indications for the existence of intermediate valence induced electron-phonon couplings in the linewidth of the longitudinal acoustic phonon in -direction with reduced wavevector xi=0.2. This phonon seems to be broadened at 135 K. If this broadening is a real intermediate valence effect, this effects manifest themselves much weaker in CePd3 than in the substances with NaCl-structure. The question whether such couplings realy exist can only be answered by further measurements. (orig.)

  12. Band parameters of phosphorene

    Lew Yan Voon, L. C.; Wang, J.; Zhang, Y.;

    2015-01-01

    Phosphorene is a two-dimensional nanomaterial with a direct band-gap at the Brillouin zone center. In this paper, we present a recently derived effective-mass theory of the band structure in the presence of strain and electric field, based upon group theory. Band parameters for this theory are co...

  13. Flat Band Quastiperiodic Lattices

    Bodyfelt, Joshua; Flach, Sergej; Danieli, Carlo

    2014-03-01

    Translationally invariant lattices with flat bands (FB) in their band structure possess irreducible compact localized flat band states, which can be understood through local rotation to a Fano structure. We present extension of these quasi-1D FB structures under incommensurate lattices, reporting on the FB effects to the Metal-Insulator Transition.

  14. Neural correlates of emotion word processing: the interaction between emotional valence and arousal

    Citron, Francesca M. M.

    2011-01-01

    Emotion is characterised by two-dimensions: emotional valence describes the extent to which an emotion is positive or negative, and arousal represents its intensity. Emotional content of verbal material affects cognitive processing, although research on word recognition has only recently taken emotion into account, primarily focusing on valence, while neglecting arousal. The present work aimed to disentangle the effects of valence and arousal during a lexical decision ta...

  15. In-Medium Pion Valence Distributions in a Light-Front Model

    de Melo, J P B C; Ahmed, I

    2016-01-01

    Pion valence distributions in nuclear medium and vacuum are studied in a light-front constituent quark model. The in-medium input for studying the pion properties is calculated by the quark-meson coupling model. We find that the in-medium pion valence distribution, as well as the in-medium pion valence wave function, are substantially modified at normal nuclear matter density, due to the reduction in the pion decay constant.

  16. Developmental changes in effects of risk and valence on adolescent decision-making

    Wolf, L.K.; Kilford, E. J.; Blakemore, S-J; Wright, N. D.; Dolan, R. J.

    2013-01-01

    Recent research on risky decision-making in adults has shown that both the risk in potential outcomes and their valence (i.e., whether those outcomes involve gains or losses) exert dissociable influences on decisions. We hypothesised that the influences of these two crucial decision variables (risk and valence) on decision-making would vary developmentally during adolescence. We adapted a risk-taking paradigm that provides precise metrics for the impacts of risk and valence. Decision-making i...

  17. Developmental Reversals in False Memory: Effects of Emotional Valence and Arousal

    Brainerd, C. J.; Holliday, R. E.; Reyna, V. F.; Yang, Y.; Toglia, M. P.

    2010-01-01

    Do the emotional valence and arousal of events distort children’s memories? Do valence and arousal modulate counterintuitive age increases in false memory? We investigated those questions in children, adolescents, and adults using the Cornell/Cortland Emotion Lists, a word list pool that induces false memories and in which valence and arousal can be manipulated factorially. False memories increased with age for unpresented semantic associates of word lists, and net accuracy (the ratio of true...

  18. Band structure of ZrS{sub x}Se{sub 2-x} by ARPES

    Moustafa, Mohamed; Paulheim, Alexander; Janowitz, Christoph; Manzke, Recardo [Institut fuer Physik, Humboldt-Universitaet Berlin, Berlin (Germany)

    2011-07-01

    The valence band structure of mixed samples of ZrS{sub x} Se{sub 2-x} single crystals, where x varies from 0 to 2, has been studied by means of high-resolution angle-resolved photoelectron spectroscopy (ARPES) using synchrotron radiation. The crystals were found to be extrinsic n-type semiconductors with indirect bandgap. The composition dependence of the band structure is presented and discussed. A characteristic splitting of the chalcogen p-derived valence bands at the symmetric point A is observed. The size of the splitting shows to increases almost linearly as progressing from ZrS{sub 2} to ZrSe{sub 2} reaching 320 meV. Further, the energy gap values are estimated from the valence band maximum to the observed emission close to the conduction band minimum. The gaps are found to vary from 1.78 eV to 1.16 eV for ZrS{sub 2} to ZrSe{sub 2}, respectively, and are compared to our previously reported optical values.

  19. Theoretical Magnon Dispersion Curves for Gd

    Lindgård, Per-Anker; Harmon, B. N.; Freeman, A. J.

    1975-01-01

    The magnon dispersion curve of Gd metal has been determined from first principles by use of augmented-plane-wave energy bands and wave functions. The exchange matrix elements I(k⃗, k⃗′) between the 4f electrons and the conduction electrons from the first six energy bands were calculated under the...... assumption of an unscreened Coulomb interaction. The results are in good overall agreement with experiment provided the I(k⃗, k⃗′) are diminished by a constant scale factor of about 2 which may be caused by screening....

  20. Relationship between irradiation swelling behaviour of alloys and their valence electron structure

    The relationship between valence electron structure of alloys and their irradiation swelling behaviour has been investigated on basis of results of valence electron structure calculated by means of the empirical electron theory. The difference of the irradiation swelling behaviour among three prior candidate alloys has been explained by their different valence electron structure, and the intrinsic relation between nickel content of iron-nickel-based alloys and their irradiation swelling behaviour has been clarified. From the viewpoint of valence electron structure, intermetallic compounds are potential structural materials with excellent resistance to irradiation swelling. (4 tabs.)

  1. Chromatic Dispersion Compensation Using Photonic Crystal Fibers with Hexagonal Distribution

    Erick E. Reyes-Vera

    2013-11-01

    Full Text Available In this paper we show various configurations of photonic crystal fiber with hexagonal holes distribution for compensation of chromatic dispersion in optical communications links. The vectorial finite element method with scattering boundary condition was used for the analysis of the fibers. From these results it was estimated variation of the dispersion and the dispersion slope with respect to change in the diameter of the holes in the microstructure. With the above was possible to obtain values of dispersion in the C and L bands of telecommunications close to -850 ps / nm * km, with confinement losses 10-3 dB / km

  2. Design of Broadband Dispersion Compensating Photonic Crystal Fiber

    Md. Selim Habib

    2012-08-01

    Full Text Available This paper presents a triangular-lattice photonic crystal fiber for broadband dispersion compensation. The finite element method with perfectly matched absorbing layers boundary condition is used to investigate the guiding properties. The designed dispersion compensating fiber shows that it is possible to obtain a larger negative dispersion coefficient of −360 ps/(nm.km at 1.55 μm, better dispersion slope compensation, better compensation ratio in the entire  telecommunication (1460-1640 nm band by using a modest number of design parameters and very simple cladding design.

  3. Femtosecond dynamics of electron transfer in a neutral organic mixed-valence compound

    In this article we report a femtosecond time-resolved transient absorption study of a neutral organic mixed-valence (MV) compound with the aim to gain insight into its charge-transfer dynamics upon optical excitation. The back-electron transfer was investigated in five different solvents, toluene, dibutyl ether, methyl-tert-butyl ether (MTBE), benzonitrile and n-hexane. In the pump step, the molecule was excited at 760 nm and 850 nm into the intervalence charge-transfer band. The resulting transients can be described by two time constant. We assign one time constant to the rearrangement of solvent molecules in the charge-transfer state and the second time constant to back-electron transfer to the electronic ground state. Back-electron transfer rates range from 1.5 x 1012 s-1 in benzonitrile through 8.3 x 1011 s-1 in MTBE, around 1.6 x 1011 s-1 in dibutylether and toluene and to 3.8 x 109 s-1 in n-hexane

  4. Metal–insulator transition of valence-controlled VO2 thin film prepared by RF magnetron sputtering using oxygen radical

    Suetsugu, Takaaki; Shimazu, Yuichi; Tsuchiya, Takashi; Kobayashi, Masaki; Minohara, Makoto; Sakai, Enju; Horiba, Koji; Kumigashira, Hiroshi; Higuchi, Tohru

    2016-06-01

    We have prepared b-axis-oriented VO2 thin films by RF magnetron sputtering using oxygen radicals as the reactive gas. The VO2 thin films consist of a mixed-valence V3+/V4+ state formed by oxygen vacancies. The V3+ ratio strongly depends on the film thickness and the oxygen partial pressure of the radical gun during deposition. The lattice constant of the b-axis increases and the metal–insulator transition (MIT) temperature decreases with decreasing V3+ ratio, although the VO2 thin films with a high V3+ ratio of 42% do not exhibit MIT. The bandwidths and spectral weights of V 3d a1g and \\text{e}\\text{g}σ bands at around the Fermi level, which correspond to the insulating phase at 300 K, are smaller in the VO2 thin films with a low V3+ ratio. These results indicate that the control of the mixed-valence V3+/V4+ state is important for the MIT of b-axis-oriented VO2 thin films.

  5. Observation of localized flat-band modes in a one-dimensional photonic rhombic lattice

    Mukherjee, Sebabrata

    2015-01-01

    We experimentally demonstrate the photonic realization of a dispersionless flat-band in a one-dimensional photonic rhombic lattice fabricated by ultrafast laser inscription. In the nearest neighbor tight binding approximation the lattice supports two dispersive and a non-dispersive (flat) band. We experimentally excite a superposition of flat-band eigen modes at the input of the photonic lattice and show the diffractionless propagation of the input modes due to their infinite effective mass.

  6. Optimization of thermoelectric efficiency in SnTe: the case for the light band.

    Zhou, Min; Gibbs, Zachary M; Wang, Heng; Han, Yemao; Xin, Caini; Li, Laifeng; Snyder, G Jeffrey

    2014-10-14

    p-Type PbTe is an outstanding high temperature thermoelectric material with zT of 2 at high temperatures due to its complex band structure which leads to high valley degeneracy. Lead-free SnTe has a similar electronic band structure, which suggests that it may also be a good thermoelectric material. However, stoichiometric SnTe is a strongly p-type semiconductor with a carrier concentration of about 1 × 10(20) cm(-3), which corresponds to a minimum Seebeck coefficient and zT. While in the case of p-PbTe (and n-type La3Te4) one would normally achieve higher zT by using high carrier density in order to populate the secondary band with higher valley degeneracy, SnTe behaves differently. It has a very light, upper valence band which is shown in this work to provide higher zT than doping towards the heavier second band. Therefore, decreasing the hole concentration to maximize the performance of the light band results in higher zT than doping into the high degeneracy heavy band. Here we tune the electrical transport properties of SnTe by decreasing the carrier concentration with iodine doping, and increasing the carrier concentration with Gd doping or by making the samples Te deficient. A peak zT value of 0.6 at 700 K was obtained for SnTe0.985I0.015 which optimizes the light, upper valence band, which is about 50% higher than the other peak zT value of 0.4 for GdzSn1-zTe and SnTe1+y which utilize the high valley degeneracy secondary valence band. PMID:25162449

  7. Investigation of phonon anomalies in intermediate valence compounds SmS and Sm0.75Y0.25S

    Phonon anomalies in two intermediate valence compounds (IVC), SmS and Sm0.75Y0.25S have been investigated using breathing shell model (BSM). The BSM includes breathing motion of electron shells of the rare earth atom due to f - d hybridization. The phonon dispersion curves of IVC, calculated from the present model, agree well with the measured data. One-phonon density of states calculated from the present model compares well with the Raman spectra. (author). 20 refs., 4 figs., 2 tabs

  8. Band-to-band tunneling distance analysis in the heterogate electron-hole bilayer tunnel field-effect transistor

    Padilla, J. L.; Palomares, A.; Alper, C.; Gámiz, F.; Ionescu, A. M.

    2016-01-01

    In this work, we analyze the behavior of the band-to-band tunneling distance between electron and hole subbands resulting from field-induced quantum confinement in the heterogate electron-hole bilayer tunnel field-effect transistor. We show that, analogously to the explicit formula for the tunneling distance that can be easily obtained in the semiclassical framework where the conduction and valence band edges are allowed states, an equivalent analytical expression can be derived in the presence of field-induced quantum confinement for describing the dependence of the tunneling distance on the body thickness and material properties of the channel. This explicit expression accounting for quantum confinement holds valid provided that the potential wells for electrons and holes at the top and bottom of the channel can be approximated by triangular profiles. Analytical predictions are compared to simulation results showing very accurate agreement.

  9. Band-to-band tunneling distance analysis in the heterogate electron–hole bilayer tunnel field-effect transistor

    In this work, we analyze the behavior of the band-to-band tunneling distance between electron and hole subbands resulting from field-induced quantum confinement in the heterogate electron–hole bilayer tunnel field-effect transistor. We show that, analogously to the explicit formula for the tunneling distance that can be easily obtained in the semiclassical framework where the conduction and valence band edges are allowed states, an equivalent analytical expression can be derived in the presence of field-induced quantum confinement for describing the dependence of the tunneling distance on the body thickness and material properties of the channel. This explicit expression accounting for quantum confinement holds valid provided that the potential wells for electrons and holes at the top and bottom of the channel can be approximated by triangular profiles. Analytical predictions are compared to simulation results showing very accurate agreement

  10. Band-to-band tunneling distance analysis in the heterogate electron–hole bilayer tunnel field-effect transistor

    Padilla, J. L., E-mail: jose.padilladelatorre@epfl.ch [Nanoelectronic Devices Laboratory, École Polytechnique Fédérale de Lausanne, Lausanne CH-1015 (Switzerland); Departamento de Electrónica y Tecnología de los Computadores, Universidad de Granada, Avda. Fuentenueva s/n, 18071 Granada (Spain); Palomares, A. [Departamento de Matemática Aplicada, Universidad de Granada, Avda. Fuentenueva s/n, 18071 Granada (Spain); Alper, C.; Ionescu, A. M. [Nanoelectronic Devices Laboratory, École Polytechnique Fédérale de Lausanne, Lausanne CH-1015 (Switzerland); Gámiz, F. [Departamento de Electrónica y Tecnología de los Computadores, Universidad de Granada, Avda. Fuentenueva s/n, 18071 Granada (Spain)

    2016-01-28

    In this work, we analyze the behavior of the band-to-band tunneling distance between electron and hole subbands resulting from field-induced quantum confinement in the heterogate electron–hole bilayer tunnel field-effect transistor. We show that, analogously to the explicit formula for the tunneling distance that can be easily obtained in the semiclassical framework where the conduction and valence band edges are allowed states, an equivalent analytical expression can be derived in the presence of field-induced quantum confinement for describing the dependence of the tunneling distance on the body thickness and material properties of the channel. This explicit expression accounting for quantum confinement holds valid provided that the potential wells for electrons and holes at the top and bottom of the channel can be approximated by triangular profiles. Analytical predictions are compared to simulation results showing very accurate agreement.

  11. Valence-shell photoionization of chlorinelike Ar+ ions

    Absolute cross-section measurements for valence-shell photoionization of Ar+ ions are reported for photon energies ranging from 27.4 to 60.0 eV. The data, taken by merging beams of ions and synchrotron radiation at a photon energy resolution of 10 meV, indicate that the primary ion beam was a statistically weighted mixture of the 2P3/2o ground state and the 2P1/2o metastable state of Ar+. Photoionization of this Cl-like ion is characterized by multiple Rydberg series of autoionizing resonances superimposed on a direct photoionization continuum. Observed resonance line shapes indicate interference between indirect and direct photoionization channels. Resonance features are spectroscopically assigned and their energies and quantum defects are tabulated. The measurements are satisfactorily reproduced by theoretical calculations based on an intermediate coupling semirelativistic Breit-Pauli approximation.

  12. A role of valence particles number equal to 20

    The importance of the NpNn parametrization was first demonstrated by Casten in connection with the role of the proton-neutron interaction in the growth of deformation away from shell closures, and there have subsequently been many developments in this theme. The symbols Np and Nn are number of valence particles/holes of protons and neutrons, respectively (where nucleons are counted as holes beyond the middle of a major shell). The observables which reflect collective structure in the deformed mass region for even-even nuclei such as E(2+), R4/2 ≡ E(4+)/E(2+) and B(E2) have behaved smoothly with NpNn

  13. Exploring covalently bonded diamondoid particles with valence photoelectron spectroscopy

    Zimmermann, Tobias; Knecht, Andre; Fokin, Andrey A; Koso, Tetyana V; Chernish, Lesya V; Gunchenko, Pavel A; Schreiner, Peter R; Möller, Thomas; Rander, Torbjörn

    2013-01-01

    We investigated the electronic structures of diamondoid particles in the gas phase, utilizing valence photoelectron spectroscopy. The samples were singly or doubly covalently bonded dimers or trimers of the lower diamondoids. Both bond type and the combination of the bonding partners affect the overall electronic structures. For singly bonded particles we observe a small impact of the bond type on the electronic structure, whereas for doubly bonded particles the connecting bond is the deciding factor, determining the electronic structure of the uppermost occupied orbitals. In the singly bonded particles a superposition of the bonding partner orbitals determines the overall electronic structure. The strength of quantum confinement effects, i.e., the localization of electrons, depends on the bonding partner orbital energy difference. The experimental findings correspond well to density functional theory computations.

  14. Valence quark polarization in the nucleon and the deuteron data

    Arash, Firooz; Taghavi-Shahri, Fatemeh

    2008-10-01

    Within the framework of the so-called valon model, we argue that a substantial part of the nucleon spin, about 40%, is carried by the polarized valence quarks. The remaining is the result of cancelations between gluon polarization and the orbital angular momentum, where the gluon polarization is the dominant one. It is shown that the sea quark contributions to the spin of any hadron is simply marginal and consistent with zero. Our findings point to a substantially smaller value for a8 than inferred from hyperon β decay, suggesting that full SU (3) symmetric assumption needs to be reconsidered. New and emerging experimental data tend to support this finding. Finally, we show that within the model presented here the experimental data on the polarized structure functions g1p,n,d are reproduced.

  15. Nature of the Frequency Shift of Hydrogen Valence Vibrations

    Zhyganiuk, I V

    2015-01-01

    The physical nature of a frequency shift of hydrogen valence vibrations in a water molecule due to its interaction with neighbor molecules has been studied. Electrostatic forces connected with the multipole moments of molecules are supposed to give a dominating contribution to the intermolecular interaction. The frequency shift was calculated in the case where two neighbor molecules form a dimer. The obtained result is in qualitative agreement with the frequency shifts observed for water vapor, hexagonal ice, and liquid water, as well as for aqueous solutions of alcohols. This fact testifies to the electrostatic nature of H-bonds used to describe both the specific features of the intermolecular interaction in water and the macroscopic properties of the latter.

  16. Time delay in valence shell photoionization of noble gas atoms

    Kheifets, A S

    2013-01-01

    We use the non-relativistic random phase approximation with exchange to perform calculations of valence shell photoionization of Ne, Ar, Kr and Xe from their respective thresholds to photon energy of 200 eV. The energy derivative of the complex phase of the photoionization matrix elements is converted to the photoelectron group delay that can be measured in attosecond streaking or two-photon transitions interference experiments. Comparison with reported time delay measurements in Ne and Ar at a few selected photon energies is made. Systematic mapping of time delay across a wide range of photon energies in several atomic targets allows to highlight important aspects of fundamental atomic physics that can be probed by attosecond time delay measurements.

  17. Valence-quark distribution functions in the kaon and pion

    Chen, Chen; Roberts, Craig D; Wan, Shaolong; Zong, Hong-Shi

    2016-01-01

    We describe expressions for pion and kaon dressed-quark distribution functions that incorporate contributions from gluons which bind quarks into these mesons and hence overcome a flaw of the commonly used handbag approximation. The distributions therewith obtained are purely valence in character, ensuring that dressed-quarks carry all a meson's momentum at a characteristic hadronic scale and vanishing as $(1-x)^2$ when Bjorken-$x\\to 1$. Comparing such distributions within the pion and kaon, it is apparent that the size of SU(3)-flavour symmetry breaking in meson parton distribution functions is modulated by the flavour dependence of dynamical chiral symmetry breaking. Corrections to these leading-order formulae may be divided into two classes, responsible for shifting dressed-quark momentum into glue and sea-quarks. Working with available empirical information, we build an algebraic framework that is capable of expressing the principal impact of both classes of corrections. This enables a realistic comparison...

  18. The application of cholesky decomposition in valence bond calculation.

    Gong, Xiping; Chen, Zhenhua; Wu, Wei

    2016-09-01

    The Cholesky decomposition (CD) technique, used to approximate the two-electron repulsion integrals (ERIs), is applied to the valence bond self-consistent field (VBSCF) method. Test calculations on ethylene, C2 n H2 n +2 , and C2 n H4 n -2 molecules (n = 1-7) show that the performance of the VBSCF method is much improved using the CD technique, and thus, the integral transformation from basis functions to VB orbitals is no longer the bottleneck in VBSCF calculations. The errors of the CD-based ERIs and of the total energy are controlled by the CD threshold, for which a value of 10(-6) ensures to control the total energy error within 10(-6) Hartree. © 2016 Wiley Periodicals, Inc. PMID:27377531

  19. Adsorption mechanism and valency of catechol-functionalized hyperbranched polyglycerols

    Krysiak, Stefanie; Wei, Qiang; Rischka, Klaus; Hartwig, Andreas; Haag, Rainer

    2015-01-01

    Summary Nature often serves as a model system for developing new adhesives. In aqueous environments, mussel-inspired adhesives are promising candidates. Understanding the mechanism of the extraordinarily strong adhesive bonds of the catechol group will likely aid in the development of adhesives. With this aim, we study the adhesion of catechol-based adhesives to metal oxides on the molecular level using atomic force microscopy (AFM). The comparison of single catechols (dopamine) with multiple catechols on hyperbranched polyglycerols (hPG) at various pH and dwell times allowed us to further increase our understanding. In particular, we were able to elucidate how to achieve strong bonds of different valency. It was concluded that hyperbranched polyglycerols with added catechol end groups are promising candidates for durable surface coatings. PMID:26150898

  20. Adsorption mechanism and valency of catechol-functionalized hyperbranched polyglycerols

    Stefanie Krysiak

    2015-05-01

    Full Text Available Nature often serves as a model system for developing new adhesives. In aqueous environments, mussel-inspired adhesives are promising candidates. Understanding the mechanism of the extraordinarily strong adhesive bonds of the catechol group will likely aid in the development of adhesives. With this aim, we study the adhesion of catechol-based adhesives to metal oxides on the molecular level using atomic force microscopy (AFM. The comparison of single catechols (dopamine with multiple catechols on hyperbranched polyglycerols (hPG at various pH and dwell times allowed us to further increase our understanding. In particular, we were able to elucidate how to achieve strong bonds of different valency. It was concluded that hyperbranched polyglycerols with added catechol end groups are promising candidates for durable surface coatings.

  1. Expectation modulates neural representations of valence throughout the human brain.

    Ramayya, Ashwin G; Pedisich, Isaac; Kahana, Michael J

    2015-07-15

    The brain's sensitivity to unexpected gains or losses plays an important role in our ability to learn new behaviors (Rescorla and Wagner, 1972; Sutton and Barto, 1990). Recent work suggests that gains and losses are ubiquitously encoded throughout the human brain (Vickery et al., 2011), however, the extent to which reward expectation modulates these valence representations is not known. To address this question, we analyzed recordings from 4306 intracranially implanted electrodes in 39 neurosurgical patients as they performed a two-alternative probability learning task. Using high-frequency activity (HFA, 70-200 Hz) as an indicator of local firing rates, we found that expectation modulated reward-related neural activity in widespread brain regions, including regions that receive sparse inputs from midbrain dopaminergic neurons. The strength of unexpected gain signals predicted subjects' abilities to encode stimulus-reward associations. Thus, neural signals that are functionally related to learning are widely distributed throughout the human brain. PMID:25937489

  2. Isotopic exchange in mixed valence compounds in the solid state

    This work aims at the determination of isotopic exchange kinetics and mechanism in two mixed valence compounds: Cs10(Sbsup(V)Cl6) (Sbsup(III)Cl6)3 and Tl3sup(I)(Tlsup(III)Cl6). The synthesis of the first compound is very difficult because in most of the cases mixtures of chloroantimoniates are obtained. Exchange in Tl4Cl6 labelled on Tlsup(III) is studied in detail by radiochemical analysis and physical techniques: ionic conductivity and positon annihilation. Cation vacancies are easily created in the lattice with formation enthalpy of 0.35 eV and migration enthalpy of 0.52 eV. Isochronic and isothermal exchange curves are described by a kinetic based on species diffusion. Models are given. Exchange is increased by grinding probably because extrinseque defects are introduced

  3. The itinerant resonating-valence-bond model for superconductivity

    It has been proposed by Anderson that the pairing interaction in high temperature superconductors La/sub 2-x/ Sr/sub x/ Cuo4 and Yba2Cu3O/sub 7-x/ is magnetic in origin, and the recent discovery of antiferromagnetic ordering in La2CuO4 has been regarded as strong evidence in support of this so-called resonating-valence-bond (RVB) model. Close examination of the ordered state of this material reveals that it is an itinerant antiferromagnet. Accordingly, the superconducting properties must also be studied using the itinerant model approach, rather than the local moment model discussed so far in literature. This paper reports an approximate solution of the itinerant RVB model of superconductivity. It is shown that superconductivity can take place in a narrow region of the parameter space, and that the fluctuating local exchange field causes the superconducting state to be gapless. 19 refs

  4. Resonating Valence Bond states for low dimensional S=1 antiferromagnets

    Liu, Zheng-Xin; Zhou, Yi; Ng, Tai-Kai

    2014-03-01

    We study S = 1 spin liquid states in low dimensions. We show that the resonating-valence-bond (RVB) picture of S = 1 / 2 spin liquid state can be generalized to S = 1 case. For S = 1 system, a many-body singlet (with even site number) can be decomposed into superposition of products of two-body singlets. In other words, the product states of two-body singlets, called the singlet pair states (SPSs), are over complete to span the Hilbert space of many-body singlets. Furthermore, we generalized fermionic representation and the corresponding mean field theory and Gutzwiller projected stats to S = 1 models. We applied our theory to study 1D anti-ferromagnetic bilinear-biquadratic model and show that both the ground states (including the phase transition point) and the excited states can be understood excellently well within the framework. Our method can be applied to 2D S = 1 antiferromagnets.

  5. Kaon semileptonic decay form factors with HISQ valence quarks

    Gamiz, E; Bazavov, A; Bernard, C; Bouchard, C; DeTar, C; Du, D; El-Khadra, A X; Foley, J; Freeland, E D; Gottlieb, Steven; Heller, U M; Kim, J; Kronfeld, A S; Laiho, J; Levkova, L; Mackenzie, P B; Neil, E T; Oktay, M B; Qiu, Si-Wei; Simone, J N; Sugar, R; Toussaint, D; Van de Water, R S; Zhou, R

    2012-01-01

    We report on the status of our kaon semileptonic form factor calculations using the highly-improved staggered quark (HISQ) formulation to simulate the valence fermions. We present results for the form factor f_+^{K \\pi}(0) on the asqtad N_f=2+1 MILC configurations, discuss the chiral-continuum extrapolation, and give a preliminary estimate of the total error. We also present a more preliminary set of results for the same form factor but with the sea quarks also simulated with the HISQ action; these results include data at the physical light quark masses. The improvements that we expect to achieve with the use of the HISQ configurations and simulations at the physical quark masses are briefly discussed.

  6. Valency five, similarities between plutonium and neptunium in gastrointestinal uptake

    The gastrointestinal uptake of neptunium has been shown to be dependent on mass ingested in rats and in baboons. Among possible explanations, Sullivan has suggested a gastrointestinal reduction of the neptunyl ion (NpO/sub 2//sup +/) to Np/sup 4+/ ion, which is less readily absorbed. With plutonium, we have shown that for a high ingested mass (5.10/sup 4/ μg.kg/sup -1/) of the 5 valency state which is stable and administered without added oxidants, the gastrointestinal uptake is high and close to Np values obtained in the same conditions (1.10/sup -2/). When the mass ingested is decreased to 10 μg.kg/sup -1/, the G.I. uptake decreases to 1.10/sup -4/. The two curves, G.I. transfer versus ingested mass, obtained with the two actinides in baboons were compared. Similarities and differences were explained by physiochemistry of the elements

  7. Valency five, similarities between plutonium and neptunium in gastrointestinal uptakes

    The gastrointestinal uptake of neptunium has been shown to be dependent on mass ingested in rats and in baboons. Among possible explanations, Sullivan has suggested a gastrointestinal reduction of the neptunyl ion (NpO2+) to Np4+ ion, which is less readily absorbed. With plutonium, we have shown that for a high ingested mass (5.104 μg.kg-1) of the 5 valency state which is stable and administered without added oxidants, the gastrointestinal uptake is high and close to Np values obtained in the same conditions (1.10-2). When the mass ingested is decreased to 10 μg.kg-1, the G.I. uptake decreases to 1.10-4. The two curves, G.I. transfer versus ingested mass, obtained with the two actinides in baboons were compared. Similarities and differences were explained by physiochemistry of the elements. (author)

  8. Photoemission signatures of valence-bond stripes in cuprates: Long-range vs. short-range order

    Recent experiments indicate that the tendency toward the formation of unidirectional charge density waves ('stripes') is common to various underdoped cuprates. We discuss momentum-resolved spectral properties of valence-bond stripes, comparing the situations of ideal and short-range stripe order, the latter being relevant for weak and/or disorder-pinned stripes. We find clear signatures of ordered stripes, although matrix element effects suppress most shadow band features. With decreasing stripe correlation length, stripe signatures are quickly washed out, the only remaining effect being a broadening of antinodal quasiparticles. This insensitivity of photoemission to short-range stripe order may be employed to distinguish it from nematic order, e.g. in underdoped YBa2Cu3O6+δ.

  9. Photoemission signatures of valence-bond stripes in cuprates: Long-range vs. short-range order

    Wollny, Alexander [Institut fuer Theoretische Physik, Universitaet zu Koeln, Zuelpicher Strasse 77, 50937 Koeln (Germany); Vojta, Matthias, E-mail: vojta@thp.uni-koeln.d [Institut fuer Theoretische Physik, Universitaet zu Koeln, Zuelpicher Strasse 77, 50937 Koeln (Germany)

    2009-10-15

    Recent experiments indicate that the tendency toward the formation of unidirectional charge density waves ('stripes') is common to various underdoped cuprates. We discuss momentum-resolved spectral properties of valence-bond stripes, comparing the situations of ideal and short-range stripe order, the latter being relevant for weak and/or disorder-pinned stripes. We find clear signatures of ordered stripes, although matrix element effects suppress most shadow band features. With decreasing stripe correlation length, stripe signatures are quickly washed out, the only remaining effect being a broadening of antinodal quasiparticles. This insensitivity of photoemission to short-range stripe order may be employed to distinguish it from nematic order, e.g. in underdoped YBa{sub 2}Cu{sub 3}O{sub 6+d}elta.

  10. Fractional Band Filling in an Atomic Chain Structure

    Crain, J. N.; Kirakosian, A.; Altmann, K. N.; Bromberger, C.; Erwin, S. C.; McChesney, J. L.; Lin, J.-L.; Himpsel, F. J.

    2003-05-01

    A new chain structure of Au is found on stepped Si(111) which exhibits a 1/4-filled band and a pair of ≥1/2-filled bands with a combined filling of 4/3. Band dispersions and Fermi surfaces for Si(553)-Au are obtained by photoemission and compared to that of Si(557)-Au. The dimensionality of both systems is determined using a tight binding fit. The fractional band filling makes it possible to preserve metallicity in the presence of strong correlations.

  11. Nanostructured high valence silver oxide produced by pulsed laser deposition

    Among silver oxides, Ag4O4, i.e. high valence Ag(I)Ag(III) oxide, is interesting for applications in high energy batteries and for the development of antimicrobial coatings. We here show that ns UV pulsed laser deposition (PLD) in an oxygen containing atmosphere allows the synthesis of pure Ag4O4 nanocrystalline thin films, permitting at the same time to control the morphology of the material at the sub-micrometer scale. Ag4O4 films with a crystalline domain size of the order of tens of nm can be deposited provided the deposition pressure is above a threshold (roughly 4 Pa pure O2 or 20 Pa synthetic air). The formation of this particular high valence silver oxide is explained in terms of the reactions occurring during the expansion of the ablated species in the reactive atmosphere. In particular, expansion of the PLD plasma plume is accompanied by formation of low stability Ag-O dimers and atomic oxygen, providing reactive species at the substrate where the film grows. Evidence of reactive collisions in the expanding ablation plume is obtained by analysis of the plume visible shape in inert and reactive atmospheres. In addition, we show how the dimensionless deposition parameter L, relating the target-to-substrate distance to the ablation plume maximum expansion length, can be used to classify different growth regimes. It is thus possible to vary the stoichiometry and the morphology of the films, from compact and columnar to foam-like, by controlling both the gas pressure and the target-to-substrate distance

  12. A density functional for core-valence correlation energy

    Ranasinghe, Duminda S.; Frisch, Michael J.; Petersson, George A.

    2015-12-01

    A density functional, ɛCV-DFT(ρc, ρv), describing the core-valence correlation energy has been constructed as a linear combination of ɛLY Pcorr(ρc), ɛV WN5corr(ρc, ρv), ɛPBEcorr(ρc, ρv), ɛSlaterex(ρc, ρv), ɛHCTHex(ρc, ρv), ɛHFex(ρc, ρv), and F CV -DFT (" separators=" N i , Z i ) , a function of the nuclear charges. This functional, with 6 adjustable parameters, reproduces (±0.27 kcal/mol rms error) a benchmark set of 194 chemical energy changes including 9 electron affinities, 18 ionization potentials, and 167 total atomization energies covering the first- and second-rows of the periodic table. This is almost twice the rms error (±0.16 kcal/mol) obtained with CCSD(T)/MTsmall calculations, but less than half the rms error (±0.65 kcal/mol) obtained with MP2/GTlargeXP calculations, and somewhat smaller than the rms error (±0.39 kcal/mol) obtained with CCSD/MTsmall calculations. The largest positive and negative errors from ɛCV-DFT(ρc, ρv) were 0.88 and -0.75 kcal/mol with the set of 194 core-valence energy changes ranging from +3.76 kcal/mol for the total atomization energy of propyne to -9.05 kcal/mol for the double ionization of Mg. Evaluation of the ɛCV-DFT(ρc, ρv) functional requires less time than a single SCF iteration, and the accuracy is adequate for any model chemistry based on the CCSD(T) level of theory.

  13. Thermomechanical properties of graphene: valence force field model approach

    Using the valence force field model of Perebeinos and Tersoff (2009 Phys. Rev. B 79 241409(R)), different energy modes of suspended graphene subjected to tensile or compressive strain are studied. By carrying out Monte Carlo simulations it is found that: (i) only for small strains (|ε| ⪅ 0.02) is the total energy symmetrical in the strain, while it behaves completely differently beyond this threshold; (ii) the important energy contributions in stretching experiments are stretching, angle bending, an out-of-plane term, and a term that provides repulsion against π-π misalignment; (iii) in compressing experiments the two latter terms increase rapidly, and beyond the buckling transition stretching and bending energies are found to be constant; (iv) from stretching-compressing simulations we calculated the Young’s modulus at room temperature 350 ± 3.15 N m-1, which is in good agreement with experimental results (340 ± 50 N m-1) and with ab initio results (322-353) N m-1; (v) molar heat capacity is estimated to be 24.64 J mol-1 K-1 which is comparable with the Dulong-Petit value, i.e. 24.94 J mol-1 K-1, and is almost independent of the strain; (vi) nonlinear scaling properties are obtained from height-height correlations at finite temperature; (vii) the used valence force field model results in a temperature independent bending modulus for graphene, and (viii) the Grüneisen parameter is estimated to be 0.64. (paper)

  14. A density functional for core-valence correlation energy.

    Ranasinghe, Duminda S; Frisch, Michael J; Petersson, George A

    2015-12-01

    A density functional, εCV-DFT(ρc, ρv), describing the core-valence correlation energy has been constructed as a linear combination of εLY P (corr)(ρc), εV WN5 (corr)(ρc, ρv), εPBE (corr)(ρc, ρv), εSlater (ex)(ρc, ρv), εHCTH (ex)(ρc, ρv), εHF (ex)(ρc, ρv), and FCV-DFTNi,Zi, a function of the nuclear charges. This functional, with 6 adjustable parameters, reproduces (±0.27 kcal/mol rms error) a benchmark set of 194 chemical energy changes including 9 electron affinities, 18 ionization potentials, and 167 total atomization energies covering the first- and second-rows of the periodic table. This is almost twice the rms error (±0.16 kcal/mol) obtained with CCSD(T)/MTsmall calculations, but less than half the rms error (±0.65 kcal/mol) obtained with MP2/GTlargeXP calculations, and somewhat smaller than the rms error (±0.39 kcal/mol) obtained with CCSD/MTsmall calculations. The largest positive and negative errors from εCV-DFT(ρc, ρv) were 0.88 and -0.75 kcal/mol with the set of 194 core-valence energy changes ranging from +3.76 kcal/mol for the total atomization energy of propyne to -9.05 kcal/mol for the double ionization of Mg. Evaluation of the εCV-DFT(ρc, ρv) functional requires less time than a single SCF iteration, and the accuracy is adequate for any model chemistry based on the CCSD(T) level of theory. PMID:26646873

  15. Dispersant field monitoring procedures

    Hillman, S. O.; Hood, S. D. [Alyeska Pipeline Service Co. (United States); Bronson, M. T.; Shufelt, G. [EMCON, Alaska,Inc., Anchorage, AK (United States)

    1997-10-01

    Alyeska Pipeline Service Company`s (APSC) dispersant response capability in the Port of Valdez, Prince William Sound, and in the Gulf of Alaska was described. APSC provides dispersal equipment, aerial spray delivery systems, helibucket delivery systems, vessel delivery systems, along with a minimum of 600,000 gallon stockpile of the dispersant Corexit 9527. Effectiveness and effects are monitored by visual observation. In addition, fluorometer and water sample analysis are also used to provide field analytical data indicative of the environmental effects of dispersant applications. The field monitoring plan was field tested in December 1996. Details of the monitoring procedures are outlined in this paper. 18 refs., 5 tabs.

  16. Dispersant field monitoring procedures

    Alyeska Pipeline Service Company's (APSC) dispersant response capability in the Port of Valdez, Prince William Sound, and in the Gulf of Alaska was described. APSC provides dispersal equipment, aerial spray delivery systems, helibucket delivery systems, vessel delivery systems, along with a minimum of 600,000 gallon stockpile of the dispersant Corexit 9527. Effectiveness and effects are monitored by visual observation. In addition, fluorometer and water sample analysis are also used to provide field analytical data indicative of the environmental effects of dispersant applications. The field monitoring plan was field tested in December 1996. Details of the monitoring procedures are outlined in this paper. 18 refs., 5 tabs

  17. Electron charge densities at conduction-band edges of semiconductors

    We demonstrate that both the empirical pseudopotential method (EPM) and the linear combination of atomiclike orbitals (LCAO) approach are capable of producing consistent electronic charge distributions in a compound semiconductor. Since the EPM approach is known to produce total valence electron charge densities which compare well with experimental x-ray data (e.g., Si), this work serves as a further test for the LCAO method. In particular, the EPM scheme, which uses an extended plane-wave basis, and the LCAO scheme, which employs a localized Gaussian basis, are used, with the same empirical potential as input, to analyze both the total valence electron charge density and the charge density of the first conduction band at the GAMMA, L, and X k points of the Brillouin zone. These charge densities are decomposed into their s-, p-, and d-orbital contributions, and this information is used to interpret the differences in the topologies of the conduction bands at GAMMA, L, and X. Such differences are crucial for a comprehensive understanding of interstitial impurities and the response of specific band states to perturbations in compound semiconductors

  18. A theoretical approach to the design of reduced band gap noncorrosive electrodes for photoelectrochemical solar cells

    Preliminary results from our charge self-consistent LCAO band structure (CSCBS) calculations with Bloch sums as the basis reveal that a noncorrosive reduced band gap electrode for photoelectrochemical solar cells may be produced from a (1:1) mixture of β-PbO2 and TiO2 (both rutile). The band gaps for the constituents (β-PbO2 and TiO2) and the 1:1 mixture are calculated and a detailed characterization of the valence and the conduction bands is undertaken to offer a possible mechanism for the reduction of the band gap of the mixture. The band gap for the perovskite PbTiO3 is also calculated to offer a guideline for selecting from the competing pathways to the fabrication of noncorrosive photoelectrochemical electrodes

  19. Broadening of effective photonic band gaps in biological chiral structures: From intrinsic narrow band gaps to broad band reflection spectra

    Vargas, W. E.; Hernández-Jiménez, M.; Libby, E.; Azofeifa, D. E.; Solis, Á.; Barboza-Aguilar, C.

    2015-09-01

    Under normal illumination with non-polarized light, reflection spectra of the cuticle of golden-like and red Chrysina aurigans scarabs show a structured broad band of left-handed circularly polarized light. The polarization of the reflected light is attributed to a Bouligand-type left-handed chiral structure found through the scarab's cuticle. By considering these twisted structures as one-dimensional photonic crystals, a novel approach is developed from the dispersion relation of circularly polarized electromagnetic waves traveling through chiral media, to show how the broad band characterizing these spectra arises from an intrinsic narrow photonic band gap whose spectral position moves through visible and near-infrared wavelengths.

  20. Extended Composite Right/Left-Handed Transmission Line and Dual-Band Reactance Transformation

    Yuming Zhang

    2010-01-01

    Full Text Available An extended composite right/left-handed transmission line is introduced, and its dual-band bandpass filter characteristics are explored. Novel reactance transformations, derived from this transmission line, are formulated to transform a low-pass prototype filter into a dual-band bandpass filter with arbitrary dual pass bands, well-defined in-band attenuation ripples, and high out-of-band rejection. The physical insight into such a dual-band bandpass filter is provided with a dispersion analysis. The transformations are verified by simulated results for dual-band bandpass filters.

  1. Dispersal and migration

    Schwarz, C.

    2004-06-01

    overlay maps of effort to try and remove any induced artefacts in the data. Differences in timing or the route of migration has often been studies separately. Lokki and Saurola (Lokki & Saurola, 2004 develop an omnibus procedure to test if the migration timing and/or route differ among two populations of birds (e.g. males vs females. It uses a randomization test to calibrate the test statistic. However, it makes the key assumptions about equal recovery effort in time and space so that the method may be most applicable to comparison among species with similar migration timing and movement to keep differential sighting/recovery rates from affecting the result. Of course, it is in these cases where it is most difficulty to separate the groups which will require substantial samples to have good performance. Thorup and Rahbek (Thorup & Rahbek, 2004 provide a framework for accounting for unequal spatial recovery probability investigating the geometric influence of ocean and sea on observed migratory patterns. Taking the data set of Pied Flycatchers (Ficedula hypoleuca ringed as nestlings in Scandinavia and recovered en route on their initial migration and using a model based on the clock–and–compass innate navigation hypothesis they are showing that geometric constraints explain quite a bit of the variation in ring–recoveries. The model also shows that ring recovery patterns do reflect the migratory patterns, and that they are suitable for an analysis of the concentration of the migratory route which is important for the general use of ringing data in studies of migration. This is important for the general use of ringing data in studies of migration and dispersal. The new approach has also implications for understanding the migratory orientation program. The compiled papers highlight some novel ideas of how to analyse band recoveries to investigate migration routes and migration behaviour as well as dispersal patterns among birds and dolphins. Multistate modeling appears

  2. Dispersion relations in heavily-doped nanostructures

    Ghatak, Kamakhya Prasad

    2016-01-01

    This book presents the dispersion relation in heavily doped nano-structures. The materials considered are III-V, II-VI, IV-VI, GaP, Ge, Platinum Antimonide, stressed, GaSb, Te, II-V, HgTe/CdTe superlattices and Bismuth Telluride semiconductors. The dispersion relation is discussed under magnetic quantization and on the basis of carrier energy spectra. The influences of magnetic field, magneto inversion, and magneto nipi structures on nano-structures is analyzed. The band structure of optoelectronic materials changes with photo-excitation in a fundamental way according to newly formulated electron dispersion laws. They control the quantum effect in optoelectronic devices in the presence of light. The measurement of band gaps in optoelectronic materials in the presence of external photo-excitation is displayed. The influences of magnetic quantization, crossed electric and quantizing fields, intense electric fields on the on the dispersion relation in heavily doped semiconductors and super-lattices are also disc...

  3. Pressure and irradiation effects on transport properties of samarium compounds with instable valence

    Electron transport properties in samarium compounds with instable valence are studied in this thesis: from SmS in its integer valence phases at common pressure to SmB6 compound IV at common pressure through SmSsub(1-x)Psub(x) (x6 is presented

  4. Identifying Facial Emotions: Valence Specific Effects and an Exploration of the Effects of Viewer Gender

    Jansari, Ashok; Rodway, Paul; Goncalves, Salvador

    2011-01-01

    The valence hypothesis suggests that the right hemisphere is specialised for negative emotions and the left hemisphere is specialised for positive emotions (Silberman & Weingartner, 1986). It is unclear to what extent valence-specific effects in facial emotion perception depend upon the gender of the perceiver. To explore this question 46…

  5. Age influences the relation between subjective valence ratings and emotional word use during autobiographical memory retrieval.

    Ford, Jaclyn H; DiGirolamo, Marissa A; Kensinger, Elizabeth A

    2016-09-01

    Recent research reveals an age-related increase in positive autobiographical memory retrieval using a number of positivity measures, including valence ratings and positive word use. It is currently unclear whether the positivity shift in each of these measures co-occurs, or if age uniquely influences multiple components of autobiographical memory retrieval. The current study examined the correspondence between valence ratings and emotional word use in young and older adults' autobiographical memories. Positive word use in narratives was associated with valence ratings only in young adults' narratives. Older adults' narratives contained a consistent level of positive word use regardless of valence rating, suggesting that positive words and concepts may be chronically accessible to older adults during memory retrieval, regardless of subjective valence. Although a relation between negative word use in narratives and negative valence ratings was apparent in both young and older adults, it was stronger in older adults' narratives. These findings confirm that older adults do vary their word use in accordance with subjective valence, but they do so in a way that is different from young adults. The results also point to a potential dissociation between age-related changes in subjective valence and in positive word use. PMID:26274398

  6. Development of an Analytical System for Rapid, Remote Determining Concentration and Valence of Uranium and Plutonium

    2011-01-01

    Concentrations and valence of U and Pu directly shows whether the Purex process is under normal conditions or not. It is necessary to monitor concentrations and valence of U and Pu in real-time.Purposes of this work is to develop an analytical

  7. Valence-Bond Concepts in Coordination Chemistry and the Nature of Metal-Metal Bonds.

    Pauling, Linus; Herman, Zelek S.

    1984-01-01

    Discusses the valence-bond method, applying it to some coordination compounds of metals, especially those involving metal-metal bonds. Suggests that transition metals can form as many as nine covalent bonds, permitting valence-theory to be extended to transition metal compounds in a more effective way than has been possible before. (JN)

  8. Dissociable modulation of overt visual attention in valence and arousal revealed by topology of scan path.

    Jianguang Ni

    Full Text Available Emotional stimuli have evolutionary significance for the survival of organisms; therefore, they are attention-grabbing and are processed preferentially. The neural underpinnings of two principle emotional dimensions in affective space, valence (degree of pleasantness and arousal (intensity of evoked emotion, have been shown to be dissociable in the olfactory, gustatory and memory systems. However, the separable roles of valence and arousal in scene perception are poorly understood. In this study, we asked how these two emotional dimensions modulate overt visual attention. Twenty-two healthy volunteers freely viewed images from the International Affective Picture System (IAPS that were graded for affective levels of valence and arousal (high, medium, and low. Subjects' heads were immobilized and eye movements were recorded by camera to track overt shifts of visual attention. Algebraic graph-based approaches were introduced to model scan paths as weighted undirected path graphs, generating global topology metrics that characterize the algebraic connectivity of scan paths. Our data suggest that human subjects show different scanning patterns to stimuli with different affective ratings. Valence salient stimuli (with neutral arousal elicited faster and larger shifts of attention, while arousal salient stimuli (with neutral valence elicited local scanning, dense attention allocation and deep processing. Furthermore, our model revealed that the modulatory effect of valence was linearly related to the valence level, whereas the relation between the modulatory effect and the level of arousal was nonlinear. Hence, visual attention seems to be modulated by mechanisms that are separate for valence and arousal.

  9. Band alignment and defects of the diamond zinc oxide heterojunction; Bandstruktur und Defekte der Diamant-Zinkoxid-Heterostruktur

    Geithner, Peter

    2008-09-12

    Zinc oxide films were grown on diamond single crystals by rf sputtering of zinc oxide. The valence and conduction band offset was determined by photoelectron spectroscopy. A deep defect occurring in the zinc oxide films on diamond was characterized by cathodoluminescence spectroscopy. (orig.)

  10. Synchrotron Studies of Narrow Band and Low-Dimensional Materials. Final Report for July 1, 1990 --- December 31, 2002

    This report summarizes a 12-year program of various kinds of synchrotron spectroscopies directed at the electronic structures of narrow band and low-dimensional materials that display correlated electron behaviors such as metal-insulator transitions, mixed valence, superconductivity, Kondo moment quenching, heavy Fermions, and non-Fermi liquid properties

  11. One-band density of states for various fourfold-coordinated random networks with periodic boundary conditions

    Guttman, L.

    1975-01-15

    Three different types of random networks were generated by computer simulation, starting from crystalline arrangements. All are perfectly fourfold coordinated, and satisfy periodic boundary conditions. The valence-band densities of electronic states of the various types are far from featureless and can clearly be distinguished from each other. (auth)

  12. One-man band

    Stillman, R.

    2013-01-01

    This website presents practice-based research related to solo simultaneous instrumental performance ('one-man band'). The site was conceived as a creative and widely accessible platform for music and ideas resulting from one-man band activates carried out between 2008 and 2013. Central to this project is an interest in how one-man band technique informs compositional process, including studio production. Through presentation and analysis of the author’s own creative practice, the site exp...

  13. A model for the direct-to-indirect band-gap transition in monolayer MoSe2 under strain

    Ruma Das; Priya Mahadevan

    2015-06-01

    A monolayer of MoSe2 is found to be a direct band-gap semiconductor. We show, within ab-initio electronic structure calculations, that a modest biaxial tensile strain of 3% can drive it into an indirect band-gap semiconductor with the valence band maximum (VBM) shifting from point to point. An analysis of the charge density reveals that while Mo–Mo interactions contribute to the VBM at 0% strain, Mo–Se interactions contribute to the highest occupied band at point. A scaling of the hopping interaction strengths within an appropriate tight binding model can capture the transition.

  14. The dominant contributions of the inner valence electrons to the positron annihilation process in methanol

    The positron–electron annihilation gamma-ray spectra of methanol have been studied in the present work. The contributions of the bound electrons to the Doppler-shift of gamma-ray spectra have been analysed as well. These bound electrons are divided into three groups: core, inner valence and outer valence rather than the conventional two groups: core and valence in the positron annihilation process in the present work. The results obtained show a dominance of the inner valence electrons of methanol rather than the electrons occupied in the highest occupied molecular orbital (HOMO) in the positron–electron annihilation process. These inner valence electrons occupied in 3a′ and 4a′ orbitals consist of over 80% outermost atomic 2s electrons in oxygen and carbon atoms. That the positron prefers to annihilate with these outermost s electrons in atoms is suggested.

  15. Identifying words that emerge into consciousness: Effects of word valence and unconscious previewing.

    Prioli, Simone C; Kahan, Todd A

    2015-09-01

    Words with negative valence capture attention and this increase in attentional resources typically enhances perceptual processing. Recently, data using continuous flash suppression (CFS) appear to contradict this. In prior research when Chinese words were unconsciously presented in CFS and contrast was raised until the word was identified, RTs to identify words with negative valence were slower than RTs to words with neutral valence. This result might be limited to situations where a logographic writing system is used and could reflect a type of cognitive aftereffect where previewing the word causes habituation. Data (N=60) indicate that results generalize from a logographic (Chinese) to an orthographic writing system (English). In addition, when words were previewed in CFS RTs were slowed for words with negative valence relative to words with neutral valence and this was reversed when words were shown binocularly. Implications for theories of unconscious word processing and cognitive aftereffects are discussed. PMID:25982055

  16. Electronic pairing mechanism due to band modification in a two-band model: Tc evaluation

    Following the electronic model developed by us previously (Mizia and Romanowski, Mizia) we estimate the superconducting transition temperature in a simple electronic two-band model for materials characterized by a broad superconducting band and a narrow level within the same energy range. A large electron deformation coupling constant and large electron correlation effects are assumed. It is shown that high-temperature superconductivity is entirely possible within a range of reasonable electronic parameters. This model does not assume any artificial interactions to obtain a negative pairing potential. Instead, the negative part of the electronic interaction potential comes from the modification of the electron dispersion relation with growing number of superconducting pairs. Such a modification is possible in soft electronic systems, i.e. in systems partial to band modification due to large internal stresses, strong electronic correlation effects and broad band narrow level charge transfer during the superconducting transition. (orig.)

  17. Dispersal of forest insects

    Mcmanus, M. L.

    1979-01-01

    Dispersal flights of selected species of forest insects which are associated with periodic outbreaks of pests that occur over large contiguous forested areas are discussed. Gypsy moths, spruce budworms, and forest tent caterpillars were studied for their massive migrations in forested areas. Results indicate that large dispersals into forested areas are due to the females, except in the case of the gypsy moth.

  18. Visualizing Dispersion Interactions

    Gottschalk, Elinor; Venkataraman, Bhawani

    2014-01-01

    An animation and accompanying activity has been developed to help students visualize how dispersion interactions arise. The animation uses the gecko's ability to walk on vertical surfaces to illustrate how dispersion interactions play a role in macroscale outcomes. Assessment of student learning reveals that students were able to develop…

  19. Exciton dispersion in molecular solids

    The investigation of the exciton dispersion (i.e. the exciton energy dependence as a function of the momentum carried by the electron–hole pair) is a powerful approach to identify the exciton character, ranging from the strongly localised Frenkel to the delocalised Wannier–Mott limiting cases. We illustrate this possibility at the example of four prototypical molecular solids (picene, pentacene, tetracene and coronene) on the basis of the parameter-free solution of the many-body Bethe–Salpeter equation. We discuss the mixing between Frenkel and charge-transfer excitons and the origin of their Davydov splitting in the framework of many-body perturbation theory and establish a link with model approaches based on molecular states. Finally, we show how the interplay between the electronic band dispersion and the exchange electron–hole interaction plays a fundamental role in setting the nature of the exciton. This analysis has a general validity holding also for other systems in which the electron wavefunctions are strongly localized, as in strongly correlated insulators. (topical review)

  20. Band alignment of atomic layer deposited (HfZrO{sub 4}){sub 1−x}(SiO{sub 2}){sub x} gate dielectrics on Si (100)

    Heo, Sung [Analytical Engineering Group, Samsung Advanced Institute of Technology, 130, Samsung-ro, Yeongtong-gu, Suwon-si, Gyeonggi-do 16678 (Korea, Republic of); College of Information and Communication Engineering, Sungkyunkwan University, Cheoncheon-dong 300, Jangan-gu, Suwon 16419 (Korea, Republic of); Tahir, Dahlang [Department of Physics, Hasanuddin University, Makassar 90245 (Indonesia); Chung, Jae Gwan; Lee, Jae Cheol; Kim, KiHong; Lee, Junho; Lee, Hyung-Ik; Park, Gyeong Su [Analytical Engineering Group, Samsung Advanced Institute of Technology, 130, Samsung-ro, Yeongtong-gu, Suwon-si, Gyeonggi-do 16678 (Korea, Republic of); Oh, Suhk Kun; Kang, Hee Jae, E-mail: hjkang@cbu.ac.kr [Department of Physics, Chungbuk National University, Cheongju 28644 (Korea, Republic of); Choi, Pyungho; Choi, Byoung-Deog, E-mail: bdchoi@skku.edu [College of Information and Communication Engineering, Sungkyunkwan University, Cheoncheon-dong 300, Jangan-gu, Suwon 16419 (Korea, Republic of)

    2015-11-02

    The band alignment of atomic layer deposited (HfZrO{sub 4}){sub 1−x}(SiO{sub 2}){sub x} (x = 0, 0.10, 0.15, and 0.20) gate dielectric thin films grown on Si (100) was obtained by using X-ray photoelectron spectroscopy and reflection electron energy loss spectroscopy. The band gap, valence band offset, and conduction band offset values for HfZrO{sub 4} silicate increased from 5.4 eV to 5.8 eV, from 2.5 eV to 2.75 eV, and from 1.78 eV to 1.93 eV, respectively, as the mole fraction (x) of SiO{sub 2} increased from 0.1 to 0.2. This increase in the conduction band and valence band offsets, as a function of increasing SiO{sub 2} mole fraction, decreased the gate leakage current density. As a result, HfZrO{sub 4} silicate thin films were found to be better for advanced gate stack applications because they had adequate band gaps to ensure sufficient conduction band offsets and valence band offsets to Si.

  1. Band alignment of atomic layer deposited (HfZrO4)1−x(SiO2)x gate dielectrics on Si (100)

    The band alignment of atomic layer deposited (HfZrO4)1−x(SiO2)x (x = 0, 0.10, 0.15, and 0.20) gate dielectric thin films grown on Si (100) was obtained by using X-ray photoelectron spectroscopy and reflection electron energy loss spectroscopy. The band gap, valence band offset, and conduction band offset values for HfZrO4 silicate increased from 5.4 eV to 5.8 eV, from 2.5 eV to 2.75 eV, and from 1.78 eV to 1.93 eV, respectively, as the mole fraction (x) of SiO2 increased from 0.1 to 0.2. This increase in the conduction band and valence band offsets, as a function of increasing SiO2 mole fraction, decreased the gate leakage current density. As a result, HfZrO4 silicate thin films were found to be better for advanced gate stack applications because they had adequate band gaps to ensure sufficient conduction band offsets and valence band offsets to Si

  2. Perfect Dispersive Medium

    Gupta, Shulabh

    2015-01-01

    Dispersion is at the heart of all ultrafast real-time signal processing systems across the entire electromagnetic spectrum ranging from radio-frequencies to optics. However, following Kramer-Kronig relations, these signal processing systems have been plagued with the parasitic amplitude distortions due to frequency dependent, and non-flat amplitude transmission of naturally dispersive media. This issue puts a serious limitation on the applicability and performance of these signal processing systems. To solve the above mentioned issue, a perfect dispersive medium is proposed in this work, which artificially violates the Kramer-Kronig relations, while satisfying all causality requirements. The proposed dispersive metamaterial is based on loss-gain metasurface pairs and exhibit a perfectly flat transmission response along with arbitrary dispersion in a broad bandwidth, thereby solving a seemingly unavoidable issue in all ultrafast signal processing systems. Such a metamaterial is further shown using sub-waveleng...

  3. Interband interaction between bulk and surface resonance bands of a Pb-adsorbed Ge(001) surface

    Sakata, Tomohiro; Takeda, Sakura N.; Kitagawa, Kosuke; Daimon, Hiroshi

    2016-08-01

    We investigated the valence band structure of a Pb-adsorbed Ge(001) surface by angle-resolved photoelectron spectroscopy. Three Ge bands, G1, G2, and G3, were observed in a Ge(001) 2 × 1 clean surface. In addition to these three bands, a fourth band (R band) is found on the surface with 2 ML of Pb. The R band continuously appeared even when the surface superstructure was changed. The position of the R band does not depend on Pb coverage. These results indicate that the R band derives from Ge subsurface states, known as surface resonance states. Furthermore, the effective mass of G3 is significantly reduced when the R band exists. We found that this reduction of G3 effective mass was explained by the interaction of the G3 and R bands. Consequently, the surface resonance band is considered to penetrate into the Ge subsurface region affecting the Ge bulk states. We determine the hybridization energy to be 0.068 eV by fitting the observed bands.

  4. First-principle natural band alignment of GaN / dilute-As GaNAs alloy

    Tan, Chee-Keong, E-mail: ckt209@lehigh.edu; Tansu, Nelson, E-mail: tansu@lehigh.edu [Center for Photonics and Nanoelectronics, Department of Electrical and Computer Engineering, Lehigh University, Bethlehem, PA 18015 (United States)

    2015-01-15

    Density functional theory (DFT) calculations with the local density approximation (LDA) functional are employed to investigate the band alignment of dilute-As GaNAs alloys with respect to the GaN alloy. Conduction and valence band positions of dilute-As GaNAs alloy with respect to the GaN alloy on an absolute energy scale are determined from the combination of bulk and surface DFT calculations. The resulting GaN / GaNAs conduction to valence band offset ratio is found as approximately 5:95. Our theoretical finding is in good agreement with experimental observation, indicating the upward movements of valence band at low-As content dilute-As GaNAs are mainly responsible for the drastic reduction of the GaN energy band gap. In addition, type-I band alignment of GaN / GaNAs is suggested as a reasonable approach for future device implementation with dilute-As GaNAs quantum well, and possible type-II quantum well active region can be formed by using InGaN / dilute-As GaNAs heterostructure.

  5. Doping dependent plasmon dispersion in 2 H -transition metal dichalcogenides

    Müller, Eric; Büchner, Bernd; Habenicht, Carsten; König, Andreas; Knupfer, Martin; Berger, Helmuth; Huotari, Simo

    2016-07-01

    We report the behavior of the charge carrier plasmon of 2 H -transition metal dichalcogenides (TMDs) as a function of intercalation with alkali metals. Intercalation and concurrent doping of the TMD layers have a substantial impact on plasmon energy and dispersion. While the plasmon energy shifts are related to the intercalation level as expected within a simple homogeneous electron gas picture, the plasmon dispersion changes in a peculiar manner independent of the intercalant and the TMD materials. Starting from a negative dispersion, the slope of the plasmon dispersion changes sign and grows monotonously upon doping. Quantitatively, the increase of this slope depends on the orbital character (4 d or 5 d ) of the conduction bands, which indicates a decisive role of band structure effects on the plasmon behavior.

  6. Valence Tautomerism in One-Dimensional Coordination Polymers.

    Drath, Olga; Gable, Robert W; Moubaraki, Boujemaa; Murray, Keith S; Poneti, Giordano; Sorace, Lorenzo; Boskovic, Colette

    2016-05-01

    The combination of the divergent bis-pyridyl linking ligands 1,2-bis(4-pyridyl)ethane (1,2-bpe), 4,4'-trans-azopyridine (azpy), and 1,3-bis(4-pyridyl)propane (1,3-bpp) with cobalt and 3,5-di-tert-butyldioxolene (3,5-dbdiox) ligands has afforded the complexes [Co(3,5-dbdiox)2(1,2-bpe)]∞ (1), [Co(3,5-dbdiox)2(azpy)]∞ (2), [trans-Co(3,5-dbdiox)2(1,3-bpp)]∞ (3a), and [cis-Co(3,5-dbdiox)2(1,3-bpp)]∞ (3b). All species are 1D coordination polymers that crystallize as solvated forms; the geometric isomers 3a,b cocrystallize. Complexes 1, 2, and 3a exhibit around the Co centers a trans disposition of the N-donor atoms from the pyridyl linkers, while an unusual cis disposition is evident in 3b. Single-crystal X-ray structural analysis at 100 or 130 K of solvated forms of these complexes indicates that all complexes possess the {Co(III)(3,5-dbcat)(3,5-dbsq)} (3,5-dbcat = 3,5-di-tert-butylcatecholate; 3,5-dbsq = 3,5-di-tert-butylsemiquinonate) charge distribution at the temperature of data collection. Variable-temperature magnetic susceptibility studies reveal that 1, 1·1.5MeCN·2H2O, 2·2EtOH, and 3·MeCN·H2O (3 = 3a·3b) all exhibit thermally induced valence tautomeric (VT) transitions above 200 K. Multiple heating and cooling cycles indicate that in some cases the behavior is strongly dependent on desolvation processes. Most notably, further desolvation of 1·1.5MeCN·2H2O above 340 K affords χmT values that suggest unusual ferromagnetic coupling in the {hs-Co(II)(3,5-dbsq)2} valence tautomer. Compound 3·MeCN·H2O exhibits a two-step VT transition that may be ascribed to the presence of the cis and trans geometric isomers. Compounds 1, 1·1.5MeCN·2H2O, 2·2EtOH, and 3·MeCN·H2O all also exhibit a single photoinduced VT transition, comparable to those generally observed for nonpolymeric cobalt-dioxolene complexes. PMID:27058604

  7. Near band edge anisotropic optical transitions in wide band gap semiconductor Cu2ZnSiS4

    Levcenco, S.; Dumcenco, D.; Huang, Y. S.; Arushanov, E.; Tezlevan, V.; Tiong, K. K.; Du, C. H.

    2010-10-01

    In this study, anisotropic near band edge transitions of Cu2ZnSiS4 single crystals grown by chemical vapor transport were characterized by using polarization-dependent absorption, piezoreflectance (PzR) and surface photovoltage (SPV) spectroscopy techniques at room temperature. The measurements were carried out on the as grown basal plane with the normal along [2 1 0] and the axis c parallel to the long edge of the crystal platelet. Analysis of absorption and SPV spectra reveal indirect allowed transitions for the absorption edge of Cu2ZnSiS4. The estimated values of indirect band gap are 2.97 eV and 3.07 eV, respectively, for E ⊥c and E ∥c polarization configurations. The polarization-dependent PzR and SPV spectra in the vicinity of the direct band gap of Cu2ZnSiS4 reveal features E⊥ex and E∥ex at around 3.32 eV and 3.41 eV for E ⊥c and E ∥c polarizations, respectively. Both features E⊥ex and E∥ex are associated with the interband excitonic transitions at point Γ and can be explained by crystal-field splitting of valence band. Based on the experimental observations, a plausible band structure near band edge of Cu2ZnSiS4 is proposed.

  8. Dual-band bandpass filter using composite metamaterial resonator

    Jin, Yu-Ting; Si, Li-Ming; Zhang, Qing-Le; Wu, Yu-Ming; Lv, Xin

    2016-03-01

    A dual-band bandpass filter at X-band is proposed using composite metamaterial resonator consisting of an outer square closed-ring resonator (SCRR) and two inner electric inductance-capacitance (ELC) resonators. Numerical simulation and microwave measurement reveal that the filter exhibits two passbands centered at 8.76 GHz and 11.04 GHz, with 3 dB bandwidths of 130 MHz and 290 MHz, respectively. The complex dispersion relation of the filter is further derived based on the effective medium theory, where two balanced composite right-/left-handed bands are found, i.e. lines exhibiting two left-handed and two right-handed bands alternating. The proposed filter may find useful in dual-band or multi-band wireless communication systems.

  9. Simulation of the Band Structure of Graphene and Carbon Nanotube

    Simulation technique has been performed to simulate the band structure of both graphene and carbon nanotube. Accordingly, the dispersion relations for graphene and carbon nanotube are deduced analytically, using the tight binding model and LCAO scheme. The results from the simulation of the dispersion relation of both graphene and carbon nanotube were found to be consistent with those in the literature which indicates the correctness of the process of simulation technique. The present research is very important for tailoring graphene and carbon nanotube with specific band structure, in order to satisfy the required electronic properties of them.

  10. Simulation of the Band Structure of Graphene and Carbon Nanotube

    Mina, Aziz N.; Awadallah, Attia A.; Phillips, Adel H.; Ahmed, Riham R.

    2012-02-01

    Simulation technique has been performed to simulate the band structure of both graphene and carbon nanotube. Accordingly, the dispersion relations for graphene and carbon nanotube are deduced analytically, using the tight binding model & LCAO scheme. The results from the simulation of the dispersion relation of both graphene and carbon nanotube were found to be consistent with those in the literature which indicates the correctness of the process of simulation technique. The present research is very important for tailoring graphene and carbon nanotube with specific band structure, in order to satisfy the required electronic properties of them.

  11. Modulational instability in dispersion oscillating fiber ring cavities.

    Conforti, Matteo; Mussot, Arnaud; Kudlinski, Alexandre; Trillo, Stefano

    2014-07-15

    We show that the use of a dispersion oscillating fiber in passive cavities significantly extends the modulational instability to novel high-frequency bands, which also destabilizes the branches of the steady response that are stable with homogeneous dispersion. By means of Floquet theory, we obtain the exact explicit expression for the sideband gain, and a simple analytical estimate for the frequencies of the maximum gain. Numerical simulations show that stable stationary trains of pulses can be excited in the cavity. PMID:25121686

  12. Electron concentration dependence of optical band gap shift in Ga-doped ZnO thin films by magnetron sputtering

    Ga-doped ZnO (GZO) thin films were deposited on glass substrates by a radio frequency magnetron sputtering technique. The optical properties of the deposited GZO films were evaluated using an optical transmission measurement. The optical band gap increased from 3.32 eV to 3.45 eV with the increasing carrier density from 2.0 × 1020 cm−3 to 3.24 × 1020 cm−3. Based on the experimental results, the optical band gap as a function of carrier density is systematically investigated with four available theoretical models taken into consideration. The blueshift of the optical band gap in GZO films can be well interpreted with a complex model which combines the Burstein–Moss effect, the band gap renormalization effect and the nonparabolic nature of conduction band. In addition, the BM contribution is almost offset by the BGR effect in both conduction band and valence band due to the approximate equality between electron and hole effective masses in GZO films with a nonparabolic conduction band. The tunability of optical band gap in GZO thin films by carrier density offers a number of potential advantages in the development of semiconductor optoelectronic devices. - Highlights: • The effects of electron concentration on optical band gap were analyzed. • The measured optical band gap corresponded well with the calculated ones. • The Burstein–Moss (BM) and band gap renormalization (BGR) effects were considered. • Nonparabolic conduction band parameters were used in theoretical analysis. • The BM effect was offset by the BGR effect in both conduction band and valence band

  13. Valence atom with bohmian quantum potential: the golden ratio approach

    Putz Mihai V

    2012-11-01

    Full Text Available Abstract Background The alternative quantum mechanical description of total energy given by Bohmian theory was merged with the concept of the golden ratio and its appearance as the Heisenberg imbalance to provide a new density-based description of the valence atomic state and reactivity charge with the aim of clarifying their features with respect to the so-called DFT ground state and critical charge, respectively. Results The results, based on the so-called double variational algorithm for chemical spaces of reactivity, are fundamental and, among other issues regarding chemical bonding, solve the existing paradox of using a cubic parabola to describe a quadratic charge dependency. Conclusions Overall, the paper provides a qualitative-quantitative explanation of chemical reactivity based on more than half of an electronic pair in bonding, and provide new, more realistic values for the so-called “universal” electronegativity and chemical hardness of atomic systems engaged in reactivity (analogous to the atoms-in-molecules framework.

  14. Valence tautomerism in synthetic models of cytochrome P450.

    Das, Pradip Kumar; Samanta, Subhra; McQuarters, Ashley B; Lehnert, Nicolai; Dey, Abhishek

    2016-06-14

    CytP450s have a cysteine-bound heme cofactor that, in its as-isolated resting (oxidized) form, can be conclusively described as a ferric thiolate species. Unlike the native enzyme, most synthetic thiolate-bound ferric porphyrins are unstable in air unless the axial thiolate ligand is sterically protected. Spectroscopic investigations on a series of synthetic mimics of cytP450 indicate that a thiolate-bound ferric porphyrin coexists in organic solutions at room temperature (RT) with a thiyl-radical bound ferrous porphyrin, i.e., its valence tautomer. The ferric thiolate state is favored by greater enthalpy and is air stable. The ferrous thiyl state is favored by entropy, populates at RT, and degrades in air. These ground states can be reversibly interchanged at RT by the addition or removal of water to the apolar medium. It is concluded that hydrogen bonding and local electrostatics protect the resting oxidized cytP450 active site from degradation in air by stabilizing the ferric thiolate ground state in contrast to its synthetic analogs. PMID:27302948

  15. Delocalization and Valence Tautomerism in Vanadium Tris(iminosemiquinone) Complexes.

    Bendix, Jesper; Clark, Kensha Marie

    2016-02-18

    To survey the noninnocence of bis(arylimino) acenaphthene (BIAN) ligands (L) in complexes with early metals, the homoleptic vanadium complex, [V(L)3 ] (1), and its monocation, [V(L)3 ]PF6 (2), were synthesized. These complexes were found to have a very rich electronic behavior, whereby 1 displays strong electronic delocalization and 2 can be observed in unprecedented valence tautomeric forms. The oxidation states of the metal and ligand components in these complexes were assigned by using spectroscopic, crystallographic, and magnetic analyses. Complex 1 was identified as [V(IV) (L(red) )(L(.) )2 ] (L(red) =N,N'-bis(3,5-dimethylphenylamido)acenaphthylene; L(.) =N,N'-bis(3,5-dimethylphenylimino)acenaphthenesemiquinonate). Complex 2 was determined to be [V(V) (L(red) )(L(.) )2 ](+) at T150 K. Cyclic voltammetry experiments reveal six quasi-reversible processes, thus indicating the potential of this metal-ligand combination in catalysis or materials applications. PMID:26799365

  16. Valence Topological Charge-Transfer Indices for Dipole Moments

    Francisco Torrens

    2003-01-01

    Full Text Available New valence topological charge-transfer indices are applied to the calculation of dipole moments. The algebraic and vector semisum charge-transfer indices are defined. The combination of the charge-transfer indices allows the estimation of the dipole moments. The model is generalized for molecules with heteroatoms. The ability of the indices for the description of the molecular charge distribution is established by comparing them with the dipole moments of a homologous series of phenyl alcohols. Linear and non-linear correlation models are obtained. The new charge-transfer indices improve the multivariable non-linear regression equations for the dipole moment. When comparing with previous results, the variance decreases 92%. No superposition of the corresponding Gk–Jk and GkV – JkV pairs is observed. This diminishes the risk of co-linearity. Inclusion of the oxygen atom in the p-electron system is beneficial for the description of the dipole moment, owing to either the role of the additional p orbitals provided by the heteroatom or the role of steric factors in the p-electron conjugation. Linear and non-linear correlations between the fractal dimension and various descriptors point not only to a homogeneous molecular structure but also to the ability to predict and tailor drug properties.

  17. Character of states near the Fermi level in (Ga,Mn)As: impurity to valence band crossover

    Jungwirth, Tomáš; Sinova, J.; MacDonald, A. H.; Gallagher, B. L.; Novák, Vít; Edmonds, K. W.; Rushforth, A.W.; Campion, R. P.; Foxon, C. T.; Eaves, L.; Olejník, Kamil; Mašek, Jan; Yang, E. S. R.; Wunderlich, J.; Gould, C.; Molenkamp, L. W.; Dietl, T.; Ohno, H.

    2007-01-01

    Roč. 76, č. 12 (2007), 125206/1-125206/8. ISSN 1098-0121 R&D Projects: GA ČR GA202/05/0575; GA ČR GA202/04/1519; GA AV ČR KAN400100652; GA MŠk LC510; GA ČR GEFON/06/E001; GA ČR GEFON/06/E002 Grant ostatní: EU(XE) NANO-SPIN IST-015728 Institutional research plan: CEZ:AV0Z10100520; CEZ:AV0Z10100521 Keywords : ferromagnetic semiconductors, * metal-insulator transition Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.172, year: 2007

  18. Determination of band offsets at the Al:ZnO/Cu2SnS3 interface using X-ray photoelectron spectroscopy

    The Al:ZnO/Cu2SnS3 semiconductor heterojunction was fabricated. The structural and optical properties of the semiconductor materials were studied. The band offset at the Al:ZnO/Cu2SnS3 heterojunction was studied using X-ray photoelectron spectroscopy technique. From the measurement of the core level energies and valence band maximum of the constituent elements, the valence band offset was calculated to be −1.1 ± 0.24 eV and the conduction band offset was 0.9 ± 0.34 eV. The band alignment at the heterojunction was found to be of type-I. The study of Al:ZnO/Cu2SnS3 heterojunction is useful for solar cell applications

  19. Lying about the valence of affective pictures: an fMRI study.

    Tatia M C Lee

    Full Text Available The neural correlates of lying about affective information were studied using a functional magnetic resonance imaging (fMRI methodology. Specifically, 13 healthy right-handed Chinese men were instructed to lie about the valence, positive or negative, of pictures selected from the International Affective Picture System (IAPS while their brain activity was scanned by a 3T Philip Achieva scanner. The key finding is that the neural activity associated with deception is valence-related. Comparing to telling the truth, deception about the valence of the affectively positive pictures was associated with activity in the inferior frontal, cingulate, inferior parietal, precuneus, and middle temporal regions. Lying about the valence of the affectively negative pictures, on the other hand, was associated with activity in the orbital and medial frontal regions. While a clear valence-related effect on deception was observed, common neural regions were also recruited for the process of deception about the valence of the affective pictures. These regions included the lateral prefrontal and inferior parietal regions. Activity in these regions has been widely reported in fMRI studies on deception using affectively-neutral stimuli. The findings of this study reveal the effect of valence on the neural activity associated with deception. Furthermore, the data also help to illustrate the complexity of the neural mechanisms underlying deception.

  20. Vivid: How valence and arousal influence word processing under different task demands.

    Delaney-Busch, Nathaniel; Wilkie, Gianna; Kuperberg, Gina

    2016-06-01

    In this study, we used event-related potentials to examine how different dimensions of emotion-valence and arousal-influence different stages of word processing under different task demands. In two experiments, two groups of participants viewed the same single emotional and neutral words while carrying out different tasks. In both experiments, valence (pleasant, unpleasant, and neutral) was fully crossed with arousal (high and low). We found that the task made a substantial contribution to how valence and arousal modulated the late positive complex (LPC), which is thought to reflect sustained evaluative processing (particularly of emotional stimuli). When participants performed a semantic categorization task in which emotion was not directly relevant to task performance, the LPC showed a larger amplitude for high-arousal than for low-arousal words, but no effect of valence. In contrast, when participants performed an overt valence categorization task, the LPC showed a large effect of valence (with unpleasant words eliciting the largest positivity), but no effect of arousal. These data show not only that valence and arousal act independently to influence word processing, but that their relative contributions to prolonged evaluative neural processes are strongly influenced by the situational demands (and by individual differences, as revealed in a subsequent analysis of subjective judgments). PMID:26833048

  1. A scalable synthesis of highly stable and water dispersible Ag 44(SR)30 nanoclusters

    AbdulHalim, Lina G.

    2013-01-01

    We report the synthesis of atomically monodisperse thiol-protected silver nanoclusters [Ag44(SR)30] m, (SR = 5-mercapto-2-nitrobenzoic acid) in which the product nanocluster is highly stable in contrast to previous preparation methods. The method is one-pot, scalable, and produces nanoclusters that are stable in aqueous solution for at least 9 months at room temperature under ambient conditions, with very little degradation to their unique UV-Vis optical absorption spectrum. The composition, size, and monodispersity were determined by electrospray ionization mass spectrometry and analytical ultracentrifugation. The produced nanoclusters are likely to be in a superatom charge-state of m = 4-, due to the fact that their optical absorption spectrum shares most of the unique features of the intense and broadly absorbing nanoparticles identified as [Ag44(SR) 30]4- by Harkness et al. (Nanoscale, 2012, 4, 4269). A protocol to transfer the nanoclusters to organic solvents is also described. Using the disperse nanoclusters in organic media, we fabricated solid-state films of [Ag44(SR)30]m that retained all the distinct features of the optical absorption spectrum of the nanoclusters in solution. The films were studied by X-ray diffraction and photoelectron spectroscopy in order to investigate their crystallinity, atomic composition and valence band structure. The stability, scalability, and the film fabrication method demonstrated in this work pave the way towards the crystallization of [Ag44(SR)30]m and its full structural determination by single crystal X-ray diffraction. Moreover, due to their unique and attractive optical properties with multiple optical transitions, we anticipate these clusters to find practical applications in light-harvesting, such as photovoltaics and photocatalysis, which have been hindered so far by the instability of previous generations of the cluster. © 2013 The Royal Society of Chemistry.

  2. Valence Scaling of Dynamic Facial Expressions Is Altered in High-Functioning Subjects with Autism Spectrum Disorders: An FMRI Study

    Rahko, Jukka S.; Paakki, Jyri-Johan; Starck, Tuomo H.; Nikkinen, Juha; Pauls, David L.; Katsyri, Jari V.; Jansson-Verkasalo, Eira M.; Carter, Alice S.; Hurtig, Tuula M.; Mattila, Marja-Leena; Jussila, Katja K.; Remes, Jukka J.; Kuusikko-Gauffin, Sanna A.; Sams, Mikko E.; Bolte, Sven; Ebeling, Hanna E.; Moilanen, Irma K.; Tervonen, Osmo; Kiviniemi, Vesa

    2012-01-01

    FMRI was performed with the dynamic facial expressions fear and happiness. This was done to detect differences in valence processing between 25 subjects with autism spectrum disorders (ASDs) and 27 typically developing controls. Valence scaling was abnormal in ASDs. Positive valence induces lower deactivation and abnormally strong activity in ASD…

  3. First principles study and empirical parametrization of twisted bilayer MoS2 based on band-unfolding

    Tan, Yaohua; Ghosh, Avik

    2016-01-01

    We explore the band structure and ballistic electron transport in twisted bilayer $\\textrm{MoS}_2$ using Density Functional Theory (DFT). The sphagetti like bands are unfolded to generate band structures in the primitive unit cell of the original un-twisted $\\textrm{MoS}_2$ bilayer and projected onto an individual layer. The corresponding twist angle dependent indirect bandedges are extracted from the unfolded band structures. Based on a comparison within the same primitive unit cell, an efficient two band effective mass model for indirect conduction and valence valleys is created and parameterized by fitting the unfolded band structures. With the two band effective mass model, transport properties - specifically, we calculate the ballistic transmission in arbitrarily twisted bilayer $\\textrm{MoS}_2$.

  4. A costal dispersion model

    A dispersion model to be used off costal waters has been developed. The model has been applied to describe the migration of radionuclides in the Baltic sea. A summary of the results is presented here. (K.A.E)

  5. Band Alignment for Ambipolar-Doping of SnxZn1-x Te Alloys

    袁小娟; 刘建哲; 宁锋; 张勇; 唐黎明

    2012-01-01

    Using the first-principles band-structure method and a special quasirandom structure(SQS) approach,we have systematically calculated the alloy bowing coefficients and the nature band offsets of SnxZn1-x Te alloys.We show that the bowing coefficients and band gaps of these alloys are sensitively composition dependent.Due to wave functions full overlapping and delocalization of the Sn outermost p orbits and Zn s orbits,the coupling between these states is very strong,resulting in a significant downshift of conduction band edge with the increase of the Sn concentration x,While the valence band edge keeps almost unchanged compared with that of the binary ZnTe,thus improving the possibility for ambipolar-doping.

  6. Acoustic dispersive prism

    Hussein Esfahlani; Sami Karkar; Herve Lissek; Mosig, Juan R.

    2016-01-01

    The optical dispersive prism is a well-studied element, which allows separating white light into its constituent spectral colors, and stands in nature as water droplets. In analogy to this definition, the acoustic dispersive prism should be an acoustic device with capability of splitting a broadband acoustic wave into its constituent Fourier components. However, due to the acoustical nature of materials as well as the design and fabrication difficulties, there is neither any natural acoustic ...

  7. Perfect Dispersive Medium

    Gupta, Shulabh; Caloz, Christophe

    2015-01-01

    Dispersion lies at the heart of real-time signal processing systems across the entire electromagnetic spectrum from radio to optics. However, the performance and applicability of such systems have been severely plagued by distortions due to the frequency dependent nature of the amplitude response of the dispersive media used for processing. This frequency dependence is a fundamental consequence of the causality constraint, incarnated by Kramers-Kronig relations or, equivalently, by the Bode r...

  8. Pressure and temperature dependence of the magnetic susceptibility intermediate valence Ce and Yb compounds

    The magnetic susceptibility of 13 intermediate valence Ce and Yb compounds was studied at room temperature as a function of pressure. Low temperature measurements showed a pressure induced shift of the susceptibility maximum for YbInAu2 and Ce(Rhsub(0.7) Ptsub(0.3))2. A general relationship between the pressure dependent activation energy and the fluctuation temperature is supposed for Yb compounds. The relative pressure dependence of the susceptibility has a maximum at the intermediate valence 2.5 and is decreasing toward integer valences. (TW)

  9. Valency state changes in lanthanide-contained systems under high pressure

    Changes in valency state induced by pressure in samarium sulphide SmS remind one of alchemy, as the mat black initial substance shines golden after the electron transition. The alchemist's dream is of course not realized, however the compound does exhibit an unusually interesting behaviour in the new state. The valency state of samarium as newly appeared fluctuated very rapidly between two electron configurations. Manipulation of the valency state by pressure or chemical substitution can basically change the physical properties of systems containing lanthanides. The phenomena are described and discussed in the following survey. (orig.)

  10. CzEngVallex: a Bilingual Czech-English Valency Lexicon

    Urešová Zdeňka

    2016-04-01

    Full Text Available This paper introduces a new bilingual Czech-English verbal valency lexicon (called CzEng-Vallex representing a relatively large empirical database. It includes 20,835 aligned valency frame pairs (i.e., verb senses which are translations of each other and their aligned arguments. This new lexicon uses data from the Prague Czech-English Dependency Treebank and also takes advantage of the existing valency lexicons for both languages: the PDT-Vallex for Czech and the EngVallex for English. The CzEngVallex is available for browsing as well as for download in the LINDAT/CLARIN repository.

  11. Band-like transport in highly crystalline graphene films from defective graphene oxides

    Negishi, R.; Akabori, M.; Ito, T.; Watanabe, Y.; Kobayashi, Y.

    2016-01-01

    The electrical transport property of the reduced graphene oxide (rGO) thin-films synthesized from defective GO through thermal treatment in a reactive ethanol environment at high temperature above 1000 °C shows a band-like transport with small thermal activation energy (Ea~10 meV) that occurs during high carrier mobility (~210 cm2/Vs). Electrical and structural analysis using X-ray absorption fine structure, the valence band photo-electron, Raman spectra and transmission electron microscopy indicate that a high temperature process above 1000 °C in the ethanol environment leads to an extraordinary expansion of the conjugated π-electron system in rGO due to the efficient restoration of the graphitic structure. We reveal that Ea decreases with the increasing density of states near the Fermi level due to the expansion of the conjugated π-electron system in the rGO. This means that Ea corresponds to the energy gap between the top of the valence band and the bottom of the conduction band. The origin of the band-like transport can be explained by the carriers, which are more easily excited into the conduction band due to the decreasing energy gap with the expansion of the conjugated π-electron system in the rGO. PMID:27364116

  12. Band-like transport in highly crystalline graphene films from defective graphene oxides

    Negishi, R.; Akabori, M.; Ito, T.; Watanabe, Y.; Kobayashi, Y.

    2016-07-01

    The electrical transport property of the reduced graphene oxide (rGO) thin-films synthesized from defective GO through thermal treatment in a reactive ethanol environment at high temperature above 1000 °C shows a band-like transport with small thermal activation energy (Ea~10 meV) that occurs during high carrier mobility (~210 cm2/Vs). Electrical and structural analysis using X-ray absorption fine structure, the valence band photo-electron, Raman spectra and transmission electron microscopy indicate that a high temperature process above 1000 °C in the ethanol environment leads to an extraordinary expansion of the conjugated π-electron system in rGO due to the efficient restoration of the graphitic structure. We reveal that Ea decreases with the increasing density of states near the Fermi level due to the expansion of the conjugated π-electron system in the rGO. This means that Ea corresponds to the energy gap between the top of the valence band and the bottom of the conduction band. The origin of the band-like transport can be explained by the carriers, which are more easily excited into the conduction band due to the decreasing energy gap with the expansion of the conjugated π-electron system in the rGO.

  13. The Optimization of Dispersion Properties of Photonic Crystal Fibers Using a Real-Coded Genetic Algorithm

    YIN Guo-Bing; LI Shu-Guang; LIU Shuo; WANG Xiao-Yan

    2011-01-01

    @@ A real-coded genetic algorithm (GA) combined with a fully vectorial effective index method (FVEIM) is employed to design structures of photonic crystal fibers (PCFs) with user defined dispersion properties theoretically.The structures of PCFs whose solid cores axe doped GeO with zero-dispersions at 0.7-3.9μm are optimized and the flat dispersion ranges through the R+L+C band and the negative dispersion is -1576.26 ps.km·nm at 1.55μm.Analyses show that the zero-dispersion wavelength (ZDW) could be one of many ZDWs for the same fiber structure; PCFs couM alter the dispersion to be flattened through the R+L+C band with a single air-hole diameter; and negative dispersion requires high air filling rate at 1.55μm.The method is proved to be elegant for solving this inverse problem.

  14. Band model for d- and f-metals

    The application of band theory to metallic systems with d- and f-orbitals in the valence and conduction bands is discussed. Because such an application pushes theory and technique to their limits, several important features are briefly recapitulated. Within the transition metal systems, the elemental systems are used to discuss the fundamental formalism being applied and the newer directions into more complex systems are mentioned. Here we focus more on anisotropic properties and Fermi surface properties. Within the f-orbital systems, the focus is more on Ce and its compounds because of current interest with a relatively brief discussion of the actinides. the point of view advanced, however, has its origins in actinide research

  15. Band model for d- and f-metals

    Koelling, D.D.

    1982-01-01

    The application of band theory to metallic systems with d- and f-orbitals in the valence and conduction bands is discussed. Because such an application pushes theory and technique to their limits, several important features are briefly recapitulated. Within the transition metal systems, the elemental systems are used to discuss the fundamental formalism being applied and the newer directions into more complex systems are mentioned. Here we focus more on anisotropic properties and Fermi surface properties. Within the f-orbital systems, the focus is more on Ce and its compounds because of current interest with a relatively brief discussion of the actinides. the point of view advanced, however, has its origins in actinide research.

  16. A theoretical and (e,2e) experimental investigation into the complete valence electronic structure of (1.1.1) propellane

    The first comprehensive electronic structural study of the complete valence shell of [1.1.1] propellane is reported. Binding energy spectra were measured in the energy regime 3.5-46.5 eV over a range of different target electron momentum so that individual orbital momentum profiles could also be determined. These binding energy spectra were collected using an energy dispersive multichannel electron momentum spectrometer at a total energy of 1000 eV, with a coincidence energy resolution of 1.38 eV and a momentum resolution of about 0.1 a.u. The experimental orbital electron momentum profiles are compared with those calculated in the plane wave impulse approximation (PWIA) using both a triple zeta plus polarisation level SCF wavefunction and a further 13 basis sets as calculated using Density Functional Theory (DFT). A critical comparison between the experimental an theoretical momentum distributions (MDs) allows to determine the optimum wavefunction for [1.1.1]propellane. In general, the level of agreement between the experimental and theoretical MDs for the optimum wavefunction for all of the respective valence orbitals was very good. The determination of this wavefunction then allowed to derive the chemically interesting molecular properties of [1.1.1]propellane. These include infrared spectra, bond lengths, bond orders, electron densities and many others. A summary of these results and a comparison of them with the previous results of other workers is presented with the level of agreement typically being good. In particular, the existence of the C1-C3 bridging bond with a bond order of 0.70 was confirmed. 59 refs., 4 tabs., 11 figs

  17. Determination of band offsets in strained-Si heterolayers

    Maiti, C.K.; Samanta, S.K.; Chatterjee, S.; Dalapati, G.K.; Bhattacharya, S.; Armstrong, B.M.; Gamble, H.S.; McCarthy, J.; Perova, T.S.; Moore, R.A

    2004-09-01

    Strained-Si/SiGe/Si structures are of increasing importance for microelectronic applications. A fully relaxed-SiGe buffer layer is required for growing strained-Si for applications towards high performance field effect transistors (FETs) having strained-Si as the channel. Preparation of epitaxial strained-Si layers on relaxed-SiGe (001) heterostructures using low pressure chemical vapor deposition (LPCVD) is reported. Gas source molecular beam epitaxy (GSMBE) grown strained-Si films are used to compare with LPCVD strained-Si films. Characterization of the strained-Si layers has been performed using AFM, TEM and Raman spectroscopy. Conduction and valence band offsets of strained-Si on relaxed-SiGe heterostructures have been extracted from measured capacitance-voltage (C-V) profiling of MOS capacitors fabricated on strained-Si using SiO{sub 2} as the dielectric. Extracted experimental values of the valence and conduction band offsets are in good agreement with theoretical predictions.

  18. Laparoscopic gastric banding

    ... make the band tighter or looser any time after you have this surgery. It may be tightened or ... Having problems eating Not losing enough weight Vomiting after you eat Outlook (Prognosis) The final weight loss with ...

  19. CSF oligoclonal banding - slideshow

    ... presentations/100145.htm CSF oligoclonal banding - series—Normal anatomy ... Overview The cerebrospinal fluid (CSF) serves to supply nutrients to the central nervous system (CNS) and collect waste products, as well as ...

  20. Evolution of the Band Alignment at Polar Oxide Interfaces

    Burton, J. D.; Tsymbal, Evgeny

    2011-03-01

    The next generation of electronic devices and systems are envisioned to exploit the multifunctional properties of complex oxide interfaces. Fundamental to this endeavor is an understanding of the electronic band alignment across such interfaces. Engineering this band alignment in all-oxide systems by properly preparing the interfaces is highly desirable. Here we explore an all-oxide metal-insulator interface between, SrTi O3 (STO), and La 1-xAx Mn O3 (LAMO), where A is a divalent cation. The doping level of the manganite, x , offers a parameter which can be varied to engineer the band alignment. We use first-principles density-functional calculations to determine the evolution of the band alignment at La 0.7A0.3 Mn O3 | La 1-xAx O | Ti O2 | SrTi O3 (001) heterointerfaces as the interfacial composition, La 1-xAx , is varied. The position of the valence band maximum (VBM) with respect to the Fermi level increases linearly with interfacial composition x due to the linear dependence of the screened electrostatic interface dipole on the interfacial ionic charge. The importance of the polar nature of LAMO and its background dielectric properties will be discussed. Our results are agreement with recent experimental data reported by Hikita et al.

  1. The Band Pass Filter

    Christiano, Lawrence J.; Terry J. Fitzgerald

    1999-01-01

    The `ideal' band pass filter can be used to isolate the component of a time series that lies within a particular band of frequencies. However, applying this filter requires a dataset of infinite length. In practice, some sort of approximation is needed. Using projections, we derive approximations that are optimal when the time series representations underlying the raw data have a unit root, or are stationary about a trend. We identify one approximation which, though it is only optimal for one...

  2. Iliotibial band friction syndrome

    Lavine, Ronald

    2010-01-01

    Published articles on iliotibial band friction syndrome have been reviewed. These articles cover the epidemiology, etiology, anatomy, pathology, prevention, and treatment of the condition. This article describes (1) the various etiological models that have been proposed to explain iliotibial band friction syndrome; (2) some of the imaging methods, research studies, and clinical experiences that support or call into question these various models; (3) commonly proposed treatment methods for ili...

  3. Chemical Bonding: The Orthogonal Valence-Bond View

    Alexander F. Sax

    2015-04-01

    Full Text Available Chemical bonding is the stabilization of a molecular system by charge- and spin-reorganization processes in chemical reactions. These processes are said to be local, because the number of atoms involved is very small. With multi-configurational self-consistent field (MCSCF wave functions, these processes can be calculated, but the local information is hidden by the delocalized molecular orbitals (MO used to construct the wave functions. The transformation of such wave functions into valence bond (VB wave functions, which are based on localized orbitals, reveals the hidden information; this transformation is called a VB reading of MCSCF wave functions. The two-electron VB wave functions describing the Lewis electron pair that connects two atoms are frequently called covalent or neutral, suggesting that these wave functions describe an electronic situation where two electrons are never located at the same atom; such electronic situations and the wave functions describing them are called ionic. When the distance between two atoms decreases, however, every covalent VB wave function composed of non-orthogonal atomic orbitals changes its character from neutral to ionic. However, this change in the character of conventional VB wave functions is hidden by its mathematical form. Orthogonal VB wave functions composed of orthonormalized orbitals never change their character. When localized fragment orbitals are used instead of atomic orbitals, one can decide which local information is revealed and which remains hidden. In this paper, we analyze four chemical reactions by transforming the MCSCF wave functions into orthogonal VB wave functions; we show how the reactions are influenced by changing the atoms involved or by changing their local symmetry. Using orthogonal instead of non-orthogonal orbitals is not just a technical issue; it also changes the interpretation, revealing the properties of wave functions that remain otherwise undetected.

  4. Evidence for equilibrium gels of valence-limited particles.

    Dudukovic, Nikola A; Zukoski, Charles F

    2014-10-21

    We explore the formation and structure of gels produced from solutions of the aromatic dipeptide derivative molecule fluorenylmethoxycarbonyl-diphenylalanine (Fmoc-FF) in dimethyl sulfoxide (DMSO). Mixing these solutions with water results in the self-assembly of Fmoc-FF molecules into space-filling fibrous networks, exhibiting mechanical properties characteristic of gels. Using confocal fluorescence microscopy, we observe the gel transition in situ and find that, upon the addition of water, the solution undergoes a rapid transition to a non-equilibrium state forming ∼ 2 μm spheres, followed by the formation of fibers 5-10 nm in diameter, nucleating at a sphere surface and expanding into the solution as the remaining spheres dissolve, extending the network. The gel aging process is associated with the network becoming increasingly uniform through apparent redissolution/reaggregation of the Fmoc-FF molecules, corresponding to the observed increase in the elastic modulus to a plateau value. We demonstrate that this increase in uniformity and elastic modulus can be expedited by controlling the temperature of the system, as well as that these gels are thermally reversible, further indicating that the system is in equilibrium in its fibrous network state. X-ray scattering information suggests that the packing of the molecules within a fiber is based on π-π stacking of β-sheets, consistent with models proposed in the literature for similar systems, implying that each particle (molecule) possesses a limited number of interaction sites. These observations provide experimental evidence that these low molecular weight gelator molecules can be considered valence-limited "patchy" particles, which associate at low enough temperature to form equilibrium gels. PMID:25155031

  5. A direct evidence of allocating yellow luminescence band in undoped GaN by two-wavelength excited photoluminescence

    Julkarnain, M., E-mail: s13ds053@mail.saitama-u.ac.jp, E-mail: jnain.apee@ru.ac.bd [Department of Functional Materials Science, Saitama University, Saitama 338-8570 (Japan); Department of Applied Physics and Electronic Engineering, University of Rajshahi, Rajshahi 6205 (Bangladesh); Fukuda, T.; Kamata, N. [Department of Functional Materials Science, Saitama University, Saitama 338-8570 (Japan); Arakawa, Y. [Institute of Industrial Science, University of Tokyo, Tokyo 153-8505 (Japan)

    2015-11-23

    The behavior of below-gap luminescence of undoped GaN grown by MOCVD has been studied by the scheme of two-wavelength-excited photoluminescence. The emission intensity of shallow donor to valence band transition (I{sub OX}) increased while intensities of donor-acceptor pair transition and the Yellow Luminescence band (YLB) decreased after the irradiation of a below-gap excitation source of 1.17 eV. The conventional energy schemes and recombination models have been considered to explain our experimental result but only one model in which YLB is the transition of a shallow donor to a deep state placed at ∼1 eV above the valence band maximum satisfies our result. The defect related parameters that give a qualitative insight in the samples have been evaluated by systematically solving the rate equations and fitting the result with the experiment.

  6. Band structure of TiO sub 2 -doped yttria-stabilized zirconia probed by soft-x-ray spectroscopy

    Higuchi, T; Kobayashi, K; Yamaguchi, S; Fukushima, A; Shin, S

    2003-01-01

    The electronic structure of TiO sub 2 -doped yttria-stabilized zirconia (YSZ) has been studied by soft-X-ray emission spectroscopy (SXES) and X-ray absorption spectroscopy (XAS). The valence band is mainly composed of the O 2p state. The O 1s XAS spectrum exhibits the existence of the Ti 3d unoccupied state under the Zr 4d conduction band. The intensity of the Ti 3d unoccupied state increases with increasing TiO sub 2 concentration. The energy separation between the top of the valence band and the bottom of the Ti 3d unoccupied state is in accord with the energy gap, as expected from dc-polarization and total conductivity measurements. (author)

  7. Pion form factor using domain wall valence and asqtad sea quarks

    LHP Collaboration; Fleming, George T.; Bonnet, Frederic D. R.; Edwards, Robert G.; Lewis, Randy; Richards, David G.

    2004-01-01

    We compute the pion electromagnetic form factor in a hybrid calculation with domain wall valence quarks and improved staggered (asqtad) sea quarks. This method can easily be extended to rho-to-gamma-pi transition form factors.

  8. Overlap valence quarks on a twisted mass sea: A case study for mixed action lattice QCD

    Cichy, Krzysztof, E-mail: krzysztof.cichy@desy.de [NIC, DESY, Platanenallee 6, D-15738 Zeuthen (Germany); Adam Mickiewicz University, Faculty of Physics, Umultowska 85, 61-614 Poznan (Poland); Drach, Vincent, E-mail: vincent.drach@desy.de [NIC, DESY, Platanenallee 6, D-15738 Zeuthen (Germany); García-Ramos, Elena, E-mail: elena.garcia.ramos@desy.de [NIC, DESY, Platanenallee 6, D-15738 Zeuthen (Germany); Humboldt Universität zu Berlin, Newtonstr. 15, 12489 Berlin (Germany); Herdoíza, Gregorio, E-mail: gregorio.herdoiza@uam.es [Departamento de Física Teórica and Instituto de Física Teórica, UAM/CSIC, Universidad Autónoma de Madrid, Cantoblanco, E-28049 Madrid (Spain); Jansen, Karl, E-mail: karl.jansen@desy.de [NIC, DESY, Platanenallee 6, D-15738 Zeuthen (Germany)

    2013-04-11

    We discuss a lattice QCD mixed action investigation employing Wilson maximally twisted mass sea and overlap valence fermions. Using four values of the lattice spacing, we demonstrate that the overlap Dirac operator assumes a point-like locality in the continuum limit. We also show that by adopting suitable matching conditions for the sea and valence theories a consistent continuum limit for the pion decay constant and light baryon masses can be obtained. Finally, we confront results for sea–valence mixed meson masses and the valence scalar correlator with corresponding expressions of chiral perturbation theory. This allows us to extract low energy constants of mixed action chiral perturbation which characterize the strength of unitarity violations in our mixed action setup.

  9. Overlap valence quarks on a twisted mass sea. A case study for mixed action lattice QCD

    Cichy, Krzysztof [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany). John von Neumann-Inst. fuer Computing NIC; Poznan Univ. (Poland). Faculty of Physics; Drach, Vincent; Jansen, Karl [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany). John von Neumann-Inst. fuer Computing NIC; Garcia-Ramos, Elena [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany). John von Neumann-Inst. fuer Computing NIC; Humboldt-Universitaet, Berlin (Germany); Herdoiza, Gregorio [UAM/CSIC Univ. Autonoma de Madrid (Spain). Dept. de Fisica Teorica; UAM/CSIC Univ. Autonoma de Madrid (Spain). Inst. de Fisica Teorica; Collaboration: European Twisted Mass Collaboration

    2012-11-15

    We discuss a Lattice QCD mixed action investigation employing Wilson maximally twisted mass sea and overlap valence fermions. Using four values of the lattice spacing, we demonstrate that the overlap Dirac operator assumes a point-like locality in the continuum limit. We also show that by adopting suitable matching conditions for the sea and valence theories a consistent continuum limit for the pion decay constant and light baryon masses can be obtained. Finally, we confront results for sea-valence mixed meson masses and the valence scalar correlator with corresponding expressions of chiral perturbation theory. This allows us to extract low energy constants of mixed action chiral perturbation which characterize the strength of unitarity violations in our mixed action setup.

  10. Overlap valence quarks on a twisted mass sea. A case study for mixed action lattice QCD

    We discuss a Lattice QCD mixed action investigation employing Wilson maximally twisted mass sea and overlap valence fermions. Using four values of the lattice spacing, we demonstrate that the overlap Dirac operator assumes a point-like locality in the continuum limit. We also show that by adopting suitable matching conditions for the sea and valence theories a consistent continuum limit for the pion decay constant and light baryon masses can be obtained. Finally, we confront results for sea-valence mixed meson masses and the valence scalar correlator with corresponding expressions of chiral perturbation theory. This allows us to extract low energy constants of mixed action chiral perturbation which characterize the strength of unitarity violations in our mixed action setup.

  11. When is dispersal for dispersal? Unifying marine and terrestrial perspectives.

    Burgess, Scott C; Baskett, Marissa L; Grosberg, Richard K; Morgan, Steven G; Strathmann, Richard R

    2016-08-01

    Recent syntheses on the evolutionary causes of dispersal have focused on dispersal as a direct adaptation, but many traits that influence dispersal have other functions, raising the question: when is dispersal 'for' dispersal? We review and critically evaluate the ecological causes of selection on traits that give rise to dispersal in marine and terrestrial organisms. In the sea, passive dispersal is relatively easy and specific morphological, behavioural, and physiological adaptations for dispersal are rare. Instead, there may often be selection to limit dispersal. On land, dispersal is relatively difficult without specific adaptations, which are relatively common. Although selection for dispersal is expected in both systems and traits leading to dispersal are often linked to fitness, systems may differ in the extent to which dispersal in nature arises from direct selection for dispersal or as a by-product of selection on traits with other functions. Our analysis highlights incompleteness of theories that assume a simple and direct relationship between dispersal and fitness, not just insofar as they ignore a vast array of taxa in the marine realm, but also because they may be missing critically important effects of traits influencing dispersal in all realms. PMID:26118564

  12. Topics in topological band systems

    Huang, Zhoushen

    The discovery of integer quantum Hall effect and its subsequent theoretical formulation heralded a new paradigm of thinking in condensed matter physics, which has by now blossomed into the rapidly growing field of topological phases. In this work we investigate several mutually related topics in the framework of topological band theory. In Chapter 2, we study solutions to boundary states on a lattice and see how they are related to the bulk topology. To elicit a real space manifestation of the non-trivial topology, the presence of a physical edge is not strictly necessary. We study two other possibilities, namely the entanglement spectrum associated with an imaginary spatial boundary, and the localization centers of Wannier functions, in Chapters 3,4, and 5. Topological classification through discrete indices is so far possible only for systems described by pure quantum states---in the existing scheme, quantization is lost for systems in mixed states. In Chapter 6, we present a program through which discrete topological indices can be defined for topological band systems at finite temperature, based on Uhlmann's parallel transport of density matrices. The potential of topologocal insulators in realistic applications lies in the existence of Dirac nodes on its surface spectrum. Dirac physics, however, is not exclusive to TI surfaces. In a recently discovered class of materials known as Weyl semimetals, energy nodes which emit linear dispersions also occur in the bulk material. In Chapter 7, we study the possibility of resonance states induced by localized impurities near the nodal energy in Weyl semimetals, which will help us in understanding the stability of density-of-state suppression at the energy nodes. Finally, in Chapter 8, we apply the topological characterization developed for noninteracting particles to a class of interacting spin models in 3D, which are generalizations of Kitaev's honeycomb model, and identify several exotic quantum phases such as spin

  13. Effects of valence, geometry and electronic correlations on transport in transition metal benzene sandwich molecules

    Karolak, M.; Jacob, D.

    2016-01-01

    We study the impact of the valence and the geometry on the electronic structure and transport properties of different transition metal-benzene sandwich molecules bridging the tips of a Cu nanocontact. Our density-functional calculations show that the electronic transport properties of the molecules depend strongly on the molecular geometry which can be controlled by the nanocontact tips. Depending on the valence of the transition metal center certain molecules can be tuned in and out of half-...

  14. Emotional Valence, Arousal, and Threat Ratings of 160 Chinese Words among Adolescents

    Ho, Samuel M. Y.; Mak, Christine W. Y.; Dannii Yeung; Wenjie Duan; Sandy Tang; June C Yeung; Rita Ching

    2015-01-01

    This study was conducted to provide ratings of valence/pleasantness, arousal/excitement, and threat/potential harm for 160 Chinese words. The emotional valence classification (positive, negative, or neutral) of all of the words corresponded to that of the equivalent English language words. More than 90% of the participants, junior high school students aged between 12 and 17 years, understood the words. The participants were from both mainland China and Hong Kong, thus the words can be applied...

  15. The right-hemisphere and valence hypotheses: could they both be right (and sometimes left)?

    Killgore, William Dale; Yurgelun-Todd, Deborah

    2007-01-01

    The two halves of the brain are believed to play different roles in emotional processing, but the specific contribution of each hemisphere continues to be debated. The right-hemisphere hypothesis suggests that the right cerebrum is dominant for processing all emotions regardless of affective valence, whereas the valence specific hypothesis posits that the left hemisphere is specialized for processing positive affect while the right hemisphere is specialized for negative affect. Here, healthy ...

  16. Advances in Generalized Valence Bond-Coupled Cluster Methods for Electronic Structure Theory

    Lawler, Keith Vanoy

    2009-01-01

    The electron-electron correlation term in the electronic energy of a molecule is the most difficult term to compute, yet it is of both qualitative and quantitative importance for a diverse range of chemical applications of computational quantum chemistry. Generalized Valence Bond-Coupled Cluster (GVB-CC) methods are computationally efficient, size-consistent wavefunction based methods to capture the most important static (valence) contributions to the correlation energy. Despite these advanta...

  17. Age-related Alterations in Simple Declarative Memory and the Effect of Negative Stimulus Valence

    Murty, Vishnu P.; Sambataro, Fabio; Das, Saumitra; Tan, Hao-Yang; Callicott, Joseph H.; Goldberg, Terry E.; Meyer-Lindenberg, Andreas; Weinberger, Daniel R.; Mattay, Venkata S.

    2009-01-01

    Healthy aging has been shown to modulate the neural circuitry underlying simple declarative memory; however, the functional impact of negative stimulus valence on these changes has not been fully investigated. Using BOLD fMRI, we explored the effects of aging on behavioral performance, neural activity, and functional coupling during the encoding and retrieval of novel aversive and neutral scenes. Behaviorally, there was a main effect of valence with better recognition performance for aversive...

  18. Music, emotion, and time perception: the influence of subjective emotional valence and arousal?

    SYLVIE eDROIT-VOLET; danilo eRamos; Lino Jose Bueno; Emmanuel eBigand

    2013-01-01

    The present study used a temporal bisection task with short (< 2 s) and long (> 2 s) stimulus durations to investigate the effect on time estimation of several musical parameters associated with emotional changes in affective valence and arousal. In order to manipulate the positive and negative valence of music, Experiments 1 and 2 contrasted the effect of musical structure with pieces played normally and backwards, which were judged to be pleasant and unpleasant, respectively. This eff...

  19. Identifying facial emotions: valence specific effects and an exploration of the effects of viewer gender

    Jansari, Ashok S.; Rodway, P.; Goncalves, Salvador

    2011-01-01

    The valence hypothesis suggests that the right hemisphere is specialised for negative emotions and the left hemisphere is specialised for positive emotions (Silberman & Weingartner, 1986). It is unclear to what extent valence-specific effects in facial emotion perception depend upon the gender of the perceiver. To explore this question 46 participants completed a free view lateralised emotion perception task which involved judging which of two faces expressed a particular emotion. Eye fixatio...

  20. Taking a deeper look at online reviews: The asymmetric effect of valence intensity on shopping behaviour

    Floh, A.; Koller, Monika; Zauner, Alexander

    2013-01-01

    This study tests the asymmetric effect of user-generated, open-ended online reviews on online shopping behaviour (intention-to-buy, intention-to-recommend, and willingness-to-pay). Three online experiments involving manipulating the valence intensity of online reviews for hotels, books, and running shoes (overall customer sample of n=818) provide empirical support for the proposed relationship. The valence intensity of online reviews moderates the effect of online reviews on purchase intentio...

  1. Incremental Validity of Positive and Negative Valence in Predicting Personality Disorder

    Simms, Leonard J.; Yufik, Tom; Gros, Daniel F.

    2010-01-01

    The Big Seven model of personality includes five dimensions similar to the Big Five model as well as two evaluative dimensions—Positive Valence (PV) and Negative Valence (NV)—which reflect extremely positive and negative person descriptors, respectively. Recent theory and research have suggested that PV and NV predict significant variance in personality disorder (PD) above that predicted by the Big Five, but firm conclusions have not been possible because previous studies have been limited to...

  2. A general valence asymmetry in similarity: Good is more alike than bad.

    Koch, Alex; Alves, Hans; Krüger, Tobias; Unkelbach, Christian

    2016-08-01

    The density hypothesis (Unkelbach, Fiedler, Bayer, Stegmüller, & Danner, 2008) claims a general higher similarity of positive information to other positive information compared with the similarity of negative information to other negative information. This similarity asymmetry might explain valence asymmetries on all levels of cognitive processing. The available empirical evidence for this general valence asymmetry in similarity suffers from a lack of direct tests, low representativeness, and possible confounding variables (e.g., differential valence intensity, frequency, familiarity, or concreteness of positive and negative stimuli). To address these problems, Study 1 first validated the spatial arrangement method (SpAM) as a similarity measure. Using SpAM, Studies 2-6 found the proposed valence asymmetry in large, representative samples of self- and other-generated words (Studies 2a/2b), for words of consensual and idiosyncratic valence (Study 3), for words from 1 and many independent information sources (Study 4), for real-life experiences (Study 5), and for large data sets of verbal (i.e., ∼14,000 words reported by Warriner, Kuperman, & Brysbaert, 2013) and visual information (i.e., ∼1,000 pictures reported in the IAPS; Lang, Bradley, & Cuthbert, 2005; Study 6). Together, these data support a general valence asymmetry in similarity, namely that good is more alike than bad. (PsycINFO Database Record PMID:26866655

  3. The power of emotional valence – From cognitive to affective processes in reading

    Ulrike eAltmann

    2012-06-01

    Full Text Available The comprehension of stories requires the reader to imagine the cognitive and affective states of the characters. The content of many stories is unpleasant, as they often deal with conflict, disturbance or crisis. Nevertheless, unpleasant stories can be liked and enjoyed. In this fMRI study, we used a parametric approach to examine (1 the capacity of increasing negative valence of story contents to activate the mentalizing network (cognitive and affective theory of mind, ToM, and (2 the neural substrate of liking negatively valenced narratives. A set of 80 short narratives was compiled, ranging from neutral to negative emotional valence. For each story mean rating values on valence and liking were obtained from a group of 32 participants in a prestudy, and later included as parametric regressors in the fMRI analysis. Another group of 24 participants passively read the narratives in a 3 Tesla MRI scanner. Results revealed a stronger engagement of affective ToM-related brain areas with increasingly negative story valence. Stories that were unpleasant, but simulatiously liked, selectively engaged the medial prefrontal cortex (mPFC, which might reflect the moral exploration of the story content. Further analysis showed that the more the mPFC becomes engaged during the reading of negatively valenced stories, the more coactivation can be observed in other brain areas related to the neural processing of affective ToM and empathy.

  4. The power of emotional valence-from cognitive to affective processes in reading.

    Altmann, Ulrike; Bohrn, Isabel C; Lubrich, Oliver; Menninghaus, Winfried; Jacobs, Arthur M

    2012-01-01

    The comprehension of stories requires the reader to imagine the cognitive and affective states of the characters. The content of many stories is unpleasant, as they often deal with conflict, disturbance or crisis. Nevertheless, unpleasant stories can be liked and enjoyed. In this fMRI study, we used a parametric approach to examine (1) the capacity of increasing negative valence of story contents to activate the mentalizing network (cognitive and affective theory of mind, ToM), and (2) the neural substrate of liking negatively valenced narratives. A set of 80 short narratives was compiled, ranging from neutral to negative emotional valence. For each story mean rating values on valence and liking were obtained from a group of 32 participants in a prestudy, and later included as parametric regressors in the fMRI analysis. Another group of 24 participants passively read the narratives in a three Tesla MRI scanner. Results revealed a stronger engagement of affective ToM-related brain areas with increasingly negative story valence. Stories that were unpleasant, but simultaneously liked, engaged the medial prefrontal cortex (mPFC), which might reflect the moral exploration of the story content. Further analysis showed that the more the mPFC becomes engaged during the reading of negatively valenced stories, the more coactivation can be observed in other brain areas related to the neural processing of affective ToM and empathy. PMID:22754519

  5. Three-band tight-binding model for monolayers of group-VIB transition metal dichalcogenides

    Liu, G.; Yao, YG; Xiao, D.; Shan, W; Yao, W.

    2013-01-01

    We present a three-band tight-binding (TB) model for describing the low-energy physics in monolayers of group-VIB transition metal dichalcogenides $MX_2$ ($M$=Mo, W; $X$=S, Se, Te). As the conduction and valence band edges are predominantly contributed by the $d_{z^{2}}$, $d_{xy}$, and $d_{x^{2}-y^{2}}$ orbitals of $M$ atoms, the TB model is constructed using these three orbitals based on the symmetries of the monolayers. Parameters of the TB model are fitted from the first-principles energy ...

  6. SOLID DISPERSIONS: A REVIEW

    D. Praveen Kumar

    2012-06-01

    Full Text Available The solubility behaviour of drugs remains one of the most challenging aspects in formulation development. Currently only 8% of the new drug molecules have high solubility and permeability. The solubility behaviour of a drug is key determinant to its oral bioavailability and it is the rate limiting step to absorption of drugs from the gastrointestinal tract. This results in important products not reaching the market or not achieving their full potential. Solid dispersions have attracted considerable interest as an efficient means of improving the dissolution rate and bioavailability of a range of hydrophobic drugs. This article reviews the various preparation techniques for solid dispersion, types of solid dispersions based on molecular arrangement and other aspects such as selection of carriers and methods of characterization and their applications have been discussed.

  7. Band alignment of semiconductors from density-functional theory and many-body perturbation theory

    Hinuma, Yoyo; Grüneis, Andreas; Kresse, Georg; Oba, Fumiyasu

    2014-10-01

    The band lineup, or alignment, of semiconductors is investigated via first-principles calculations based on density functional theory (DFT) and many-body perturbation theory (MBPT). Twenty-one semiconductors including C, Si, and Ge in the diamond structure, BN, AlP, AlAs, AlSb, GaP, GaAs, GaSb, InP, InAs, InSb, ZnS, ZnSe, ZnTe, CdS, CdSe, and CdTe in the zinc-blende structure, and GaN and ZnO in the wurtzite structure are considered in view of their fundamental and technological importance. Band alignments are determined using the valence and conduction band offsets from heterointerface calculations, the ionization potential (IP) and electron affinity (EA) from surface calculations, and the valence band maximum and conduction band minimum relative to the branch point energy, or charge neutrality level, from bulk calculations. The performance of various approximations to DFT and MBPT, namely the Perdew-Burke-Ernzerhof (PBE) semilocal functional, the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional, and the GW approximation with and without vertex corrections in the screened Coulomb interaction, is assessed using the GWΓ1 approximation as a reference, where first-order vertex corrections are included in the self-energy. The experimental IPs, EAs, and band offsets are well reproduced by GWΓ1 for most of the semiconductor surfaces and heterointerfaces considered in this study. The PBE and HSE functionals show sizable errors in the IPs and EAs, in particular for group II-VI semiconductors with wide band gaps, but are much better in the prediction of relative band positions or band offsets due to error cancellation. The performance of the GW approximation is almost on par with GWΓ1 as far as relative band positions are concerned. The band alignments based on average interfacial band offsets for all pairs of 17 semiconductors and branch point energies agree with explicitly calculated interfacial band offsets with small mean absolute errors of both ˜0.1eV, indicating a

  8. The interface structure and band alignment at alumina/Cu(Al) alloy interfaces-Influence of the crystallinity of alumina films

    Both epitaxial and amorphous ultra-thin alumina films were grown on a Cu-9 at.%Al(1 1 1) substrate by selective oxidation of Al in the alloy in ultra high vacuum. The crystallinity of the alumina films was controlled by oxidation temperature. The photoelectron spectra of Al 2p, O 1s and valence band were measured in-situ during oxidation. The influence of the crystallinity on the interface structure between the alumina films and the substrate was discussed by analyzing the Al 2p spectra composed of multiple peaks. The energy difference between the Fermi level of the substrate and the valence band maximum of the alumina films (band offset) was derived from the valence band spectra. The energy band alignment at the interface between each of the two alumina films and the substrate was revealed by combining the binding energy values of the core levels with the band offset values. The influence of the alumina crystallinity on the band alignment was discussed.

  9. Energy band alignment of atomic layer deposited HfO2 on epitaxial (110)Ge grown by molecular beam epitaxy

    Hudait, Mantu K.; Zhu, Y.; Maurya, Deepam; Priya, Shashank

    2013-01-01

    The band alignment properties of atomic layer HfO2 film deposited on epitaxial (110)Ge, grown by molecular beam epitaxy, was investigated using x-ray photoelectron spectroscopy. The cross-sectional transmission electron microscopy exhibited a sharp interface between the (110)Ge epilayer and the HfO2 film. The measured valence band offset value of HfO2 relative to (110)Ge was 2.28 +/- 0.05 eV. The extracted conduction band offset value was 2.66 +/- 0.1 eV using the bandgaps of HfO2 of 5.61 eV ...

  10. About measuring velocity dispersions

    Fellhauer, M.

    A lot of our knowledge about the dynamics and total masses of pressure dominated stellar systems relies on measuring the internal velocity disper- sion of the system. We assume virial equilibrium and that we are able to measure only the bound stars of the system without any contamination. This article shows how likely it is to measure the correct velocity dispersion in reality. It will show that as long as we have small samples of velocity mea- surements the distribution of possible outcomes can be very large and as soon as we have a source of error the velocity dispersion can wrong by several standard deviations especially in large samples.

  11. Coping with power dispersion?

    2014-01-01

    how the actors involved cope with the new configurations. In this introduction, we discuss the conceptualization of power dispersion and highlight the ways in which the contributions add to this research agenda. We then outline some general conclusions and end by indicating future avenues of research....... Taken together, the collection contributes some answers to the challenge of defining and measuring – in a comparative way – the control and co-ordination mechanisms which power dispersion generates. It also explores the tension between political actors' quest for autonomy and the acknowledgement of...

  12. Proceedings of the 2013 Valence international secondary school meetings

    Since 2008, French and foreign secondary schools participate to radiation protection workshops led by teachers of these establishments in partnership with radiation protection experts and researchers. The aim of these workshops is to involve students in pluri-disciplinary activities in relation with the practical radiation protection culture. Each year, 100 to 150 students from about 15 French and foreign secondary schools participate to these workshops. This document brings together the available documents (slides) presented at the occasion of the 2013 meeting, held at Valence (FR). The document gathers 24 presentations dealing with: - Radiation protection at hospitals (Lycee Alphonse Heinrich (Haguenau (FR)); - Radiation protection in a nuclear medicine service (Lycee Clemenceau (Nantes (FR)); - Management of radioactive hospital wastes (Lycee Bois d'Amour (Poitiers (FR)); - Radiation protection in the medical domain (Herve Visseaux - ASN)); - Biological effects of ionising radiations (Lycee Notre Dame (Boulogne- Billancourt (FR)); - Food-stuff ionisation (Lycee Gustave Jaume (Pierrelatte (FR)); - Cosmic radiations and protection of aircraft personnel (Lycee Jules Viette (Montbeliard (FR)); - Environmental consequences of the Chernobyl accident (Lycee du Bois d'Amour (Poitiers (FR)); - Analysis of the present day consequences of the Fukushima and Chernobyl accidents (School no. 46 of Gomel (Bielorussia)); - The life in contaminated territories (School Soudkhovo of Khoiniki (Bielorussia)); - Pripyat today (School no. 118 de Kiev (Ukraine)); - Consequences of the Fukushima accident (Didier Champion - IRSN); - Centres for practical radiation protection culture - Conditions for a population involvement in Chernobyl contaminated territories? (Andrei Mostovenka - (RIR (Belarus)); - Radioactive wastes management (Lycee Notre Dame (Boulogne-Billancourt (FR)); - Radon (Lycee Paul Vincensini (Bastia (FR)); - Nuclear imaging and radiation protection (Lycee Clemenceau

  13. Atmospheric dispersion and the implications for phase calibration

    Curtis, Emily I; Richer, John S; Pardo, Juan R

    2009-01-01

    The success of any ALMA phase-calibration strategy, which incorporates phase transfer, depends on a good understanding of how the atmospheric path delay changes with frequency (e.g. Holdaway & Pardo 2001). We explore how the wet dispersive path delay varies for realistic atmospheric conditions at the ALMA site using the ATM transmission code. We find the wet dispersive path delay becomes a significant fraction (>5 per cent) of the non-dispersive delay for the high-frequency ALMA bands (>160 GHz, Bands 5 to 10). Additionally, the variation in dispersive path delay across ALMA's 4-GHz contiguous bandwidth is not significant except in Bands 9 and 10. The ratio of dispersive path delay to total column of water vapour does not vary significantly for typical amounts of water vapour, water vapour scale heights and ground pressures above Chajnantor. However, the temperature profile and particularly the ground-level temperature are more important. Given the likely constraints from ALMA's ancillary calibration devi...

  14. Experimental determination of band offsets of NiO-based thin film heterojunctions

    The energy band diagrams of NiO-based solar cell structures that use various n-type oxide semiconductors such as ZnO, Mg0.3Zn0.7O, Zn0.5Sn0.5O, In2O3:Sn (ITO), SnO2, and TiO2 were evaluated by photoelectron yield spectroscopy. The valence band discontinuities were estimated to be 1.6 eV for ZnO/NiO and Mg0.3Zn0.7O/NiO, 1.7 eV for Zn0.5Sn0.5O/NiO and ITO/NiO, and 1.8 eV for SnO2/NiO and TiO2/NiO heterojunctions. By using the valence band discontinuity values and corresponding energy bandgaps of the layers, energy band diagrams were developed. Judging from the band diagram, an appropriate solar cell consisting of p-type NiO and n-type ZnO layers was deposited on ITO, and a slight but noticeable photovoltaic effect was obtained with an open circuit voltage (Voc) of 0.96 V, short circuit current density (Jsc) of 2.2 μA/cm2, and fill factor of 0.44.

  15. Electron and hole photoemission detection for band offset determination of tunnel field-effect transistor heterojunctions

    We report experimental methods to ascertain a complete energy band alignment of a broken-gap tunnel field-effect transistor based on an InAs/GaSb hetero-junction. By using graphene as an optically transparent electrode, both the electron and hole barrier heights at the InAs/GaSb interface can be quantified. For a Al2O3/InAs/GaSb layer structure, the barrier height from the top of the InAs and GaSb valence bands to the bottom of the Al2O3 conduction band is inferred from electron emission whereas hole emissions reveal the barrier height from the top of the Al2O3 valence band to the bottom of the InAs and GaSb conduction bands. Subsequently, the offset parameter at the broken gap InAs/GaSb interface is extracted and thus can be used to facilitate the development of predicted models of electron quantum tunneling efficiency and transistor performance

  16. Band alignment of HfO2/AlN heterojunction investigated by X-ray photoelectron spectroscopy

    Ye, Gang; Wang, Hong; Ji, Rong

    2016-04-01

    The band alignment between AlN and Atomic-Layer-Deposited (ALD) HfO2 was determined by X-ray photoelectron spectroscopy (XPS). The shift of Al 2p core-levels to lower binding energies with the decrease of take-off angles θ indicated upward band bending occurred at the AlN surface. Based on the angle-resolved XPS measurements combined with numerical calculations, valence band discontinuity ΔEV of 0.4 ± 0.2 eV at HfO2/AlN interface was determined by taking AlN surface band bending into account. By taking the band gap of HfO2 and AlN as 5.8 eV and 6.2 eV, respectively, a type-II band line-up was found between HfO2 and AlN.

  17. Banded transformer cores

    Mclyman, C. W. T. (Inventor)

    1974-01-01

    A banded transformer core formed by positioning a pair of mated, similar core halves on a supporting pedestal. The core halves are encircled with a strap, selectively applying tension whereby a compressive force is applied to the core edge for reducing the innate air gap. A dc magnetic field is employed in supporting the core halves during initial phases of the banding operation, while an ac magnetic field subsequently is employed for detecting dimension changes occurring in the air gaps as tension is applied to the strap.

  18. Ultra wide band antennas

    Begaud, Xavier

    2013-01-01

    Ultra Wide Band Technology (UWB) has reached a level of maturity that allows us to offer wireless links with either high or low data rates. These wireless links are frequently associated with a location capability for which ultimate accuracy varies with the inverse of the frequency bandwidth. Using time or frequency domain waveforms, they are currently the subject of international standards facilitating their commercial implementation. Drawing up a complete state of the art, Ultra Wide Band Antennas is aimed at students, engineers and researchers and presents a summary of internationally recog

  19. Pressure effects on band structures in dense lithium

    We studied the change of the band structures in some structures of Li predicted at high pressures, using GGA and GW calculations. The width of the 1s band coming from the 1s electron of Li shows broadening by the pressurization, which is the normal behavior of bands at high pressure. The width of the band just below the Fermi level decreases by the pressurization, which is an opposite behavior to the normal bands. The character of this narrowing band is mostly p-like with a little s-like portion. The band gaps in some structures are really observed even by the GGA calculations. The gaps by the GW calculations increase to about 1.5 times the GGA values. Generally the one-shot GW calculation (diagonal only calculations) gives more reliable values than the GGA, but it may fail to predict band gaps for the case where band dispersion shows complex crossing near the Fermi level. There remains some structures for which GW calculations with off-diagonal elements taken into account are needed to identify the phase to be metallic or semiconducting.

  20. Dispersion Synthesis with Multi-Ordered Metatronic Filters

    Li, Yue; Engheta, Nader

    2016-01-01

    We propose the synthesis of frequency dispersion of layered structures based on the design of multi-ordered optical filters using nanocircuit concepts. Following the well known insertion loss method commonly employed in the design of electronic and microwave filters, here we theoretically show how we can tailor optical dispersion as we carry out the design of several low-pass, high-pass, band-pass and band-stop filters of different order with a (maximally flat) Butterworth response. We numerically demonstrate that these filters can be designed by combining metasurfaces made of one or two materials acting as optical lumped elements, and, hence, leading to simple, easy to apply, design rules. The theoretical results based on this circuital approach are validated with full-wave numerical simulations. The results presented here can be extended to virtually any frequency dispersion synthesis, filter design procedure and/or functionality, thus opening up exciting possibilities in the design of composite materials w...