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Sample records for valence band dispersion

  1. Angle-resolved photoemission from oriented thin films of long alkyl molecules: valence band dispersion

    Ueno, Nobuo; Fujimoto, Hitoshi; Sato, Naoki; Seki, Kazuhiko; Inokuchi, Hiroo

    1990-01-01

    Angle-resolved photoemission spectra were measured using synchrotron radiation for oriented thin films of hexatriacontane, CH3(CH2)34CH3, and pentatriacontan-18-one, CH3(CH2)16CO(CH2)16CH3, with their long axes perpendicular to the substrate surface. The valence band dispersion was observed along the long molecular axis over the whole Brillouin zone for both compounds. The results demonstrate that the chemical disorder caused by the C=O group in the CH2 chain does not affect the band structure so much and both compounds show valence band dispersion similar to the dispersion in an ideal polyethylene chain. Further, we observed a band which was not observed in our previous work. It determines the top of the valence band at the Γ point. Comparison with theoretical results indicates that it corresponds to a band of B1 (B2g at Γ) symmetry which consists of only C2p atomic orbitals directed along the carbon chain.

  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. Site-specific intermolecular valence-band dispersion in ?-phase crystalline films of cobalt phthalocyanine studied by angle-resolved photoemission spectroscopy

    The valence band structure of ?-phase crystalline films of cobalt phthalocyanine (CoPc) grown on Au(111) is investigated by using angle-resolved photoemission spectroscopy (ARPES) with synchrotron radiation. The photo-induced change in the ARPES peaks is noticed in shape and energy of the highest occupied molecular orbital (HOMO, C 2p) and HOMO-1 (Co 3d) of CoPc, and is misleading the interpretation of the electronic properties of CoPc films. From the damage-free normal-emission ARPES measurement, the clear valence-band dispersion has been first observed, showing that orbital-specific behaviors are attributable to the interplay of the intermolecular ?-? and ?-d interactions. The HOMO band dispersion of 0.1 eV gives the lower limit of the hole mobility for ?-CoPc of 28.9 cm2V?1s?1 at 15 K. The non-dispersive character of the split HOMO-1 bands indicates that the localization of the spin state is a possible origin of the antiferromagnetism

  4. The graphite Valence Band electronic structure: a combined Core-Valence-Valence Auger and Valence Band photoemission study

    The Valence Band (VB) electronic structure of graphite is investigated via two VB probes, namely Core-Valence-Valence (CVV) Auger emission and VB photoemission, both induced by X-Ray (h?=1486.6 eV) irradiation. The associated spectral structure is resolved by taking either the spectrum second derivative or the spectrum difference with respect to a smooth curve. Comparison between the two derived curves shows that both probes reproduce the VB Density Of States (DOS) in the upper VB region, while many body effects (Coulomb interaction between two final state holes of s-character) distort the CVV spectrum in the lower VB region

  5. 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

  6. Valence band photoemission studies of clean metals

    Wehner, P.S.

    1978-04-01

    The application of Angle-Resolved Photoelectron Spectroscopy (ARPES) to crystalline solids and the utilization of such studies to illuminate several questions concerning the detailed electronic structure of such materials, are discussed. Specifically, by construction of a Direct Transition (DT) model and the utilization of energy-dependent angle-resolved normal photoemission in the photon energy range 32 eV < or = h..nu.. < or = 200 eV, the bulk band structure of copper is experimentally mapped out along three different directions in the Brillouin Zone; GAMMA to K, GAMMA to L, and GAMMA to X. In addition, various effects which influence the obtainable resolution in vector k-space, namely, thermal disorder, momentum broadening, and band mixing, are discussed and are shown to place severe limitations on the applicability of the DT model. Finally, a model for Angle-Resolved X-ray Photoelectron Spectroscopy (ARXPS) based on the symmetry of the initial-state wavefunctions is presented and compared to experimental results obtained from copper single crystals.

  7. Valence band photoemission studies of clean metals

    The application of Angle-Resolved Photoelectron Spectroscopy (ARPES) to crystalline solids and the utilization of such studies to illuminate several questions concerning the detailed electronic structure of such materials, are discussed. Specifically, by construction of a Direct Transition (DT) model and the utilization of energy-dependent angle-resolved normal photoemission in the photon energy range 32 eV < or = h? < or = 200 eV, the bulk band structure of copper is experimentally mapped out along three different directions in the Brillouin Zone; GAMMA to K, GAMMA to L, and GAMMA to X. In addition, various effects which influence the obtainable resolution in vector k-space, namely, thermal disorder, momentum broadening, and band mixing, are discussed and are shown to place severe limitations on the applicability of the DT model. Finally, a model for Angle-Resolved X-ray Photoelectron Spectroscopy (ARXPS) based on the symmetry of the initial-state wavefunctions is presented and compared to experimental results obtained from copper single crystals

  8. Instanton contributions to the valence band of the double Sine-Gordon potential

    The energy dispersion relation for the valence band of the double sine-Gordon potential is calculated, approximating the tunneling amplitude by a sum of contributions of multi-instantons and anti-instatons trajectories. The interesting feature of this potential is that they have to deal with two types of instantons, as there are two different potential barriers within one period of the potential. The results with the standard WKB approximation are compared. (Author)

  9. Instanton contributions to the valence band of the double sine-Gordon potential

    The energy dispersion relation for the valence band of the double sine-Gordon potential is calculated, approximating the tunneling amplitude by a sum of contributions of instantons and anti-instantons trajectories. The interesting feature of this potential is that it now has to deal with two types of instantons, as there are two different potential barriers within one period of the potential. The results are compared with the standard WKB approximation. (Author)

  10. Valence and conduction band structure of the quasi-two-dimensional semiconductor Sn S2

    Racke, David A.; Neupane, Mahesh R.; Monti, Oliver L. A.

    2016-02-01

    We present the momentum-resolved photoemission spectroscopy of both the valence and the conduction band region in the quasi-two-dimensional van der Waals-layered indirect band gap semiconductor Sn S2 . Using a combination of angle-resolved ultraviolet photoemission and angle-resolved two-photon photoemission (AR-2PPE) spectroscopy, we characterize the band structure of bulk Sn S2 . Comparison with density functional theory calculations shows excellent quantitative agreement in the valence band region and reveals several localized bands that likely originate from defects such as sulfur vacancies. Evidence for a moderate density of defects is also observed by AR-2PPE in the conduction band region, leading to localized bands not present in the computational results. The energetic structure and dispersion of the conduction bands is captured well by the computational treatment, with some quantitative discrepancies remaining. Our results provide a broader understanding of the electronic structure of Sn S2 in particular and van der Waals-layered semiconductors in general.

  11. Valence band electronic structure characterization of the rutile TiO? (110)-(1נ2) reconstructed surface

    Snchez-Snchez, C.; Garnier, M. G.; Aebi, Philipp; Blanco-Rey, M.; de andres, P. L.; Martn-Gago, J. A.; Lpez, M. F.

    2012-01-01

    The electronic structure of the TiO? (110)-(1נ2) surface has been studied by means of angular resolved ultraviolet photoemission spectroscopy (ARUPS). The valence band dispersion along the high symmetry surface directions, [001] and [110], has been recorded. The experimental data show no dispersion of the band-gap Ti 3d states. However, the existence of dispersive bands along the [001] direction located at about 7eV below the Fermi level is reported. The existence of two different contrib...

  12. Optical gain and gain suppression of quantum-well lasers with valence band mixing

    The effects of valence band mixing on the nonlinear gains of quantum-well lasers are studied theoretically. The authors' analysis is based on the multiband effective-mass theory and the density matrix formalism with intraband relaxation taken into account. The gain and the gain-suppression coefficient of a quantum-well laser are calculated from the complex optical susceptibility obtained by the density matrix formulation with the theoretical dipole moments obtained from the multiband effective-mass theory. The calculated gain spectrum shows that there are remarkable differences (both in peak amplitude and spectral shape) between our model with valence band mixing and the conventional parabolic band model. The shape of the gain spectrum calculated by the authors' model becomes more symmetric due to intraband relaxation together with nonparabolic energy dispersions and is closer to the experimental observations when compared with the conventional method using the parabolic band model and the multiband effective-mass calculation without intraband relaxation. Both give quite asymmetric gain spectra. Optical intensity in the GaAs active region is estimated by solving rate equations for the stationary states with nonlinear gain suppression. The authors calculate the mode gain for the resonant mode including the gain suppression, which results in spectral hole burning of the gain spectrum

  13. 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.

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

    High-resolution X-ray photoelectron spectroscopy (XPS) is used to study regularities in the formation of valence band electronic structure in binary AsxSe100−x, AsxS100−x, GexSe100−x and GexS100−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.

  15. 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

  16. XPS valence band spectra and theoretical calculations for investigations on thiogermanate and thiosilicate glasses

    This paper reports on investigations of thiogermanate and thiosilicate crystals and glasses by means of XPS valence band spectra and theoretical calculations (FLAPW method). The calculations were achieved on three crystallized phases GeS2, Na2GeS3 and SiS2 and valence band spectra (visualization of the occupied electronic density of states) were precisely interpreted through modulated density of states and charge density maps. This information was used to go further in the structural investigations of some thiogermanate and thiosilicate glasses. In sodium thiogermanates, an increase in Ge-Ge bonds was revealed as the modifier content (Na2S) increases. In thiosilicates, the evolution of the valence spectra according to the nature of the alkaline atoms (Li, Na) has been interpreted as changes in the local connectivity of units (edge or corner sharing tetrahedra). This study exhibits the potentialities of valence band spectra to provide information on glassy systems

  17. Theory of two-photon absorption by exciton states in cubic semiconductors with degenerate valence bands

    The coefficient of the absorption of two polarized photons is calculated for direct band gap semiconductors with degenerate valence bands. Wannier-Mott exciton states are included in both the intermediate and final states. Numerical calculations are performed for ZnSe and are compared with Sondergeld's experimental and theoretical results. (author). 11 refs, 2 tabs

  18. Valence band excitations in $V_{2}O_{5}$

    Atzkern, S; Knupfer, M; Golden, M S; Fink, J; Yaresko, A N; Antonov, V N; Klemm, M; Horn, S

    1999-01-01

    We present a joint theoretical and experimental investigation of the electronic and optical properties of vanadium pentoxide. Electron energy-loss spectroscopy in transmission was employed to measure the momentum-dependent loss function. This in turn was used to derive the optical conductivity, which is compared to the results of band structure calculations. A good qualitative and quantitative agreement between the theoretical and the experimental optical conductivity was observed. The experimentally observed anisotropy of the optical properties of V_2O_5 could be understood in the light of an analysis of the theoretical data involving the decomposition of the calculated optical conductivity into contributions from transitions into selected energy regions of the conduction band. In addition, based upon a tight binding fit to the band structure, values are given for the effective V3d_xy-O2p hopping terms and are compared to the corresponding values for alpha'-NaV_2O_5.

  19. Observation of valence band electron emission from n-type silicon field emitter arrays

    Ding, Meng; Kim, Han; Akinwande, Akintunde I.

    1999-08-01

    Electron emission from the valence band of n-type Si field emitter arrays is reported. High electrostatic field at the surface of Si was achieved by reducing the radius of the emitter tip. Using oxidation sharpening, 1 ?m aperture polycrystalline Si gate, n-type Si field emitter arrays with small tip radius (10 nm) were fabricated. Three distinct emission regions were observed: conduction band emission at low gate voltages, saturated current emission from the conduction band at intermediate voltages, and valence band plus conduction band emission at high gate voltages. Emission currents at low and high voltages obey the Fowler-Nordheim theory. The ratio of the slopes of the corresponding Fowler-Nordheim fits for these two regions is 1.495 which is in close agreement with the theoretical value of 1.445.

  20. Composition dependent valence band order in c-oriented wurtzite AlGaN layers

    Neuschl, B., E-mail: benjamin.neuschl@uni-ulm.de; Helbing, J.; Knab, M.; Lauer, H.; Madel, M.; Thonke, K. [Institute of Quantum Matter / Semiconductor Physics Group, University of Ulm, Albert-Einstein-Allee 45, 89069 Ulm (Germany); Meisch, T.; Forghani, K.; Scholz, F. [Institute of Optoelectronics, University of Ulm, Albert-Einstein-Allee 45, 89069 Ulm (Germany); Feneberg, M. [Institut fr Experimentelle Physik, Otto-von-Guericke-Universitt Magdeburg, Universittsplatz 2, 39106 Magdeburg (Germany)

    2014-09-21

    The valence band order of polar wurtzite aluminum gallium nitride (AlGaN) layers is analyzed for a dense series of samples, grown heteroepitaxially on sapphire substrates, covering the complete composition range. The excitonic transition energies, found by temperature dependent photoluminescence (PL) spectroscopy, were corrected to the unstrained state using input from X-ray diffraction. k?p theory yields a critical relative aluminum concentration x{sub c}=(0.090.05) for the crossing of the uppermost two valence bands for strain free material, shifting to higher values for compressively strained samples, as supported by polarization dependent PL. The analysis of the strain dependent valence band crossing reconciles the findings of other research groups, where sample strain was neglected. We found a bowing for the energy band gap to the valence band with ?? symmetry of b{sub ??}=0.85eV, and propose a possible bowing for the crystal field energy of b{sub cf}=-0.12eV. A comparison of the light extraction efficiency perpendicular and parallel to the c axis of Al{sub x}Ga{sub 1-x}N/Al{sub y}Ga{sub 1-y}N quantum well structures is discussed for different compositions.

  1. 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.

  2. 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.

  3. 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 electrodeelectrolyte 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

  4. Observation of valence-band structure in the LVV Auger spectra of thin epitaxial sodium layers

    Schief, H.; Toennies, J. P.

    1994-09-01

    Electron-impact-induced Auger spectra at energies below 30 eV were measured from epitaxial sodium films on Cu(001) from a submonolayer up to several layers and assigned to sodium LVV transitions. According to well established deconvolution and background-correction techniques, the line shape of the Na L2/3VV transition could be used to determine the sodium valence-band density of states. In agreement with photoemission investigations of the Na density of states, our results also suggest a strong narrowing of the valence band with respect to the calculated density of states for a nearly-free-electron metal. Since CVV Auger transitions cannot occur in isolated alkali-metal atoms due to the lack of a second valence s-shell electron, the onset of the Na LVV signal during the growth of the first monolayer unambiguously marks the first stage of an alkali s-level-derived valence-band-like state. Thus, the present model study of Na/Cu(001) demonstrates that CVV Auger spectroscopy can be used as a powerful method to investigate the intriguing electronic behavior during alkali-metal adsorption.

  5. Valence band structure and optical properties of ZnO1?xSx ternary alloys

    The k.p method and the effective mass theory are applied to compute valence-band electronic structure and optical properties of ZnO1?xSx 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 ZnO1?xSx films grown by radiofrequency magnetron sputtering technique. - Highlights: The band structure and matrix elements of ZnO1?xSx alloys are calculated. Sulfur content effect on matrix elements and emission spectra is studied. Physical nature of the interband transitions in ZnO1?xSx alloys is explained. A good qualitative agreement between theory and experiment is observed

  6. Theoretical analysis of optical gain in quantum well lasers including valence band-mixing effect

    The linear optical gain in the AlGaAs/GaAs quantum well lasers is studied theoretically, taking into account the valence-band mixing effect. Our approach is based on the multiband effective-mass theory (k p method) and the density-matrix formalism. In order to obtain the valence band's structure we employ the 4x4 Luttinger-Kohn Hamiltonian, neglecting the coupling to the split-off band. The spectral dependence of the linear optical gain is calculated using the density-matrix method with interband relaxation. Finally, we analyse the spatial distribution of the optical gain in the quantum well region for the photon energy corresponding to the peak value of the linear gain. (author)

  7. 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. PMID:26895310

  8. 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.

  9. 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...

  10. Electronic structure of alkane chains. Complete one-dimensional band structures of the valence states

    Zubrägel, Ch.; Schneider, F.; Neumann, M.; Hähner, G.; Wöll, Ch.; Grunze, M.

    1994-03-01

    Several ultrathin films of oriented alkane chains were studied by ultraviolet photoelectron spectroscopy using UV photons in the energy range of 20-200 eV. From the experimental data the full valence band structure has been determined for self-assembled films of long-chain n-alkanethiols, Langmuir-Blodgett films of Cd-arachidate and thin films of hexatriacontane. Significant deviations from band structures obtained by ab initio calculations of Karpfen are found at the boundary of the one-dimensional Brillouin zone. Furthermore it is demonstrated that a mapping of the one-dimensional band structure can be used for precisely determining tilt angles of alkane chains.

  11. Evolution of the Mlct Band Following Changes in Oxidation State for Highly Coupled Mixed Valence Complexes

    Lear, Benjamin J.; Chisholm, Malcolm H.

    2009-06-01

    The MLCT band for a series of dimers composed of pairs of quadruply bonded metal-metal units ([MM(CH_3CO_2)_3]_2-?_2-oxalate; where M=Mo or W) is examined in both the neutral and +1 (mixed valence) states. The MLCT band for the neutral state of these complexes exhibits clear vibronic features that are greatly reduced in intensity upon generation of the mixed valence state. Utilizing the time dependent theory of spectroscopy as developed by Eric Heller, these results (together with Raman spectra and TD-DFT calculations) are used in order to draw conclusions concerning the potential energy surfaces involved in the MLCT transition for these complexes. In particular, we are concerned with changes to the offset of the ground and excited state potential energy surfaces that occur along the coordinates involved in the vibronic coupling and which accompany changes in oxidation state. The insight thus gained is used in order to understand the degree of electronic coupling present in mixed valence species and to comment on the classification of mixed valence complexes.

  12. 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.

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

    Minati, L., E-mail: luminati@fbk.eu [FBK, Via Sommarive 18, Povo 38123 Trento (Italy); Micheli, V. [FBK, Via Sommarive 18, Povo 38123 Trento (Italy); Rossi, B. [FBK, Via Sommarive 18, Povo 38123 Trento (Italy); Dept. Physics University of Trento, Via Sommarive 14, Povo 38123 Trento (Italy); Migliaresi, C.; Dalbosco, L. [Dept. Material Engineering and Industrial Technologies University of Trento, via Mesiano 77, 38100 Trento (Italy); Bao, G.; Hou, S. [Dept. of Biomedical Engineering, Georgia Institute of Technology and Emory University, Atlanta, GA 30332-0535 (United States); Speranza, G. [FBK, Via Sommarive 18, Povo 38123 Trento (Italy)

    2011-10-01

    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 Fe{sub 3}O{sub 4} and Fe{sub 2}O{sub 3}. 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.

  14. 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...

  15. Accounting for many-body correlation effects in the calculation of the valence band photoelectron emission spectra of ferromagnets

    Minar, J. [Department Chemie und Biochemie, Physikalische Chemie, Universitaet Muenchen, Butenandtstr. 5-13, D-81377 Munich (Germany)]. E-mail: jan.minar@cup.uni-muenchen.de; Chadov, S. [Department Chemie und Biochemie, Physikalische Chemie, Universitaet Muenchen, Butenandtstr. 5-13, D-81377 Munich (Germany); Ebert, H. [Department Chemie und Biochemie, Physikalische Chemie, Universitaet Muenchen, Butenandtstr. 5-13, D-81377 Munich (Germany); Chioncel, L. [Institut fuer Theoretische Physik - Computational Physics, Technische Universitaet Graz, A-8010 Graz (Austria); Lichtenstein, A. [Institut fuer theoretische Physik, Universitaet Hamburg, 20355 Hamburg (Germany); De Nadai, C. [European Synchrotron Radiation Facility, BoIte Postale 220, 38043 Grenoble Cedex (France); Brookes, N.B. [European Synchrotron Radiation Facility, BoIte Postale 220, 38043 Grenoble Cedex (France)

    2005-07-21

    The influence of dynamical correlation effects on the valence band photoelectron emission of ferromagnetic Fe, Co and Ni has been investigated. Angle-resolved as well as angle-integrated valence band photoelectron emission spectra were calculated on the basis of the one-particle Green's function, which was obtained by using the fully relativistic Korringa-Kohn-Rostoker method. The correlation effects have been included in terms of the electronic self-energy which was calculated self-consistently within Dynamical Mean-Field Theory (DMFT). In addition a theoretical approach to calculate high-energy angle-resolved valence band photoelectron emission spectra is presented.

  16. Accounting for many-body correlation effects in the calculation of the valence band photoelectron emission spectra of ferromagnets

    The influence of dynamical correlation effects on the valence band photoelectron emission of ferromagnetic Fe, Co and Ni has been investigated. Angle-resolved as well as angle-integrated valence band photoelectron emission spectra were calculated on the basis of the one-particle Green's function, which was obtained by using the fully relativistic Korringa-Kohn-Rostoker method. The correlation effects have been included in terms of the electronic self-energy which was calculated self-consistently within Dynamical Mean-Field Theory (DMFT). In addition a theoretical approach to calculate high-energy angle-resolved valence band photoelectron emission spectra is presented

  17. 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)

  18. Convergence of valence bands for high thermoelectric performance for p-type InN

    Li, Hai-Zhu; Li, Ruo-Ping; Liu, Jun-Hui; Huang, Ming-Ju

    2015-12-01

    Band engineering to converge the bands to achieve high valley degeneracy is one of effective approaches for designing ideal thermoelectric materials. Convergence of many valleys in the valence band may lead to a high Seebeck coefficient, and induce promising thermoelectric performance of p-type InN. In the current work, we have systematically investigated the electronic structure and thermoelectric performance of wurtzite InN by using the density functional theory combined with semiclassical Boltzmann transport theory. Form the results, it can be found that intrinsic InN has a large Seebeck coefficient (254 μV/K) and the largest value of ZeT is 0.77. The transport properties of p-type InN are better than that of n-type one at the optimum carrier concentration, which mainly due to the large Seebeck coefficient for p-type InN, although the electrical conductivity of n-type InN is larger than that of p-type one. We found that the larger Seebeck coefficient for p-type InN may originate from the large valley degeneracy in the valence band. Moreover, the low minimum lattice thermal conductivity for InN is one key factor to become a good thermoelectric material. Therefore, p-type InN could be a potential material for further applications in the thermoelectric area.

  19. 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.

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

    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

  1. The role of valence-band excitation in laser ablation of KCl

    Haglund, Richard F., Jr.; Tang, Kai; Bunton, Patrick H.; Wang, Ling-Jun

    1991-01-01

    We present recent measurements of excited-atom and ion emission from KCl surfaces illuminated by vacuum-ultraviolet synchrotron radiation (h-nu = 8-28 eV) and ultraviolet laser light (h-nu = 4 eV). At low intensities characteristic of the synchrotron experiments, excited atoms are desorbed by simple valence-band excitation process involving the metallization of the KCl surface. At the higher intensities typical of laser desorption and ablation, we observe a strong decrease in K emission as a function of the number of laser shots, but an essentially constant yield of Cl. K(+) and Cl(-) emission at high intensities show similar behavior. The energetics of these desorption phenomena can be treated in a bond-orbital model which shows that creation of a single valence hole is sufficient to excite an ion to an anti-bonding state.

  2. Valence-skipping and negative-U in the d-band from repulsive local Coulomb interaction

    Strand, Hugo U. R.

    2014-10-01

    We show that repulsive local Coulomb interaction alone can drive valence-skipping charge disproportionation in the degenerate d-band, resulting in effective negative-U. This effect is shown to originate from anisotropic orbital-multipole scattering, and it occurs only for d1,d4,d6, and d9 fillings (and their immediate surroundings). Explicit boundaries for valence-skipping are derived, and the paramagnetic phase diagram for d4 and d6 is calculated. We also establish that the valence-skipping metal is very different, in terms of its local valence distribution, compared to the atomiclike Hund's metal. These findings explain why transition-metal compounds with the aforementioned d-band fillings are more prone to valence-skipping charge order and anomalous superconductivity.

  3. Spin splitting of the valence band Landau levels in GaAs quantum wells

    Khan, I.; Ali, T.; Yasar, M.; Petrou, A.; Hanbicki, A.; Kioseoglou, G.; Li, C.; Jonker, B.

    2009-03-01

    We have studied as function of magnetic field the electroluminescence spectra from an n-i-p LED that incorporates three GaAs quantum wells in the intrinsic region. This device has excess n-type doping and as a result, the quantum wells are populated by a two-dimensional electron gas. The broad zero field emission band evolves into a series of discrete features in the presence of a magnetic field. These are identified as interband transitions between the l = 0, 1, and 2 Landau levels associated with the e1 and h1 subbands, with the selection rule ?l = 0. The EL spectra were analyzed in their ?+(LCP) and ?- (RCP) components. An energy splitting between the two polarized components is observed for each Landau level transition, which is equal to the sum of the conduction and valence band spin splittings. Since the electron g-factor value is known (g = - 0.44) we were able to determine the valence band spin splittings. Our experimental values are compared to calculated values (1) and were found to be in reasonable agreement. Work at SUNY was supported by ONR and NSF 1. H.A. Nickel et al., Phys. Rev. B, 62, 2773, (2000)

  4. UV photoemission study on the valence band of Mo (110) during argon ion bombardment

    The electronic structure change in the valence band of molybdenum (110) during argon ion bombardment is studied. The UPS measurements using synchrotron radiation show that argon ion bombardment induces a reduction in intensity of the peak at 4.10 eV below Fermi energy and a decrease in the work function. This peak reduction is explained in terms of substitution of a vacancy for a molybdenum atom. The decrease in the work function also suggests that vacancies are being created in the surface region due to argon ion bombardment. (author)

  5. Near valence-band electronic properties of semiconducting ? -Ga2O3 (100) single crystals

    Navarro-Quezada, A.; Alam, S.; Esser, N.; Furthmller, J.; Bechstedt, F.; Galazka, Z.; Skuridina, D.; Vogt, P.

    2015-11-01

    ? -Ga2O3 is a transparent wide-band-gap semiconductor that has attracted considerable interest in recent years due to its suitable electrical conductivity and transparency in the ultraviolet spectral region. In this work we investigate the electronic properties of the near valence-band-edge region for semiconducting ? -Ga2O3 (100) bulk single crystals using core-level photoelectron spectroscopy and ab initio theory within the framework of density functional theory and the GW approach. We find good agreement between the experimental results and the theoretical calculations. This is explained by the hybridization of the Ga 3 d and O 2 s states, similar as for In2O3 .

  6. Optical investigation on the valence band structure of AlGaN with low Al content

    Meisch, Tobias; Neuschl, Benjamin; Thonke, Klaus [Institut of Quantum Matter, Ulm University, 89069 Ulm (Germany); Lipski, Frank; Forghani, Kamran; Scholz, Ferdinand [Institut of Optoelectronics, Ulm University, 89069 Ulm (Germany); Feneberg, Martin [Institut fuer Experimentelle Physik, Abt. Materialphysik, Otto-von-Guericke-Universitaet Magdeburg, Universitaetsplatz 2, 39106 Magdeburg (Germany)

    2011-07-01

    For the binary semiconductors GaN and AlN, the crystal field splitting determining the valence band structure changes from {approx}+20 meV (GaN) to {approx}-200 meV (AlN), whereas the spin orbit splitting should remain constant at {approx} 20 meV. Therefore, for unstrained AlGaN ternary layers an interchange of the character of the topmost valence band from {gamma}{sub 9} to {gamma}{sub 7} is theoretically expected for an Al content in the range of 5-10%, manifesting itself mainly in a change of polarization of optical transitions. Strain in epitaxial layers alters the situation and shifts this crossing point. Literature reports experimental values ranging from 20% to 75% Al for the crossover. We present results of temperature dependent photoluminescence and reflectivity experiments on AlGaN layers with Al content ranging from 0 to 30%, and find different contributions from free and bound excitons. The Al content and strain were determined from multiple HRXRD reflections, and entered in a 6 x 6 k.p model calculation. We discuss our experimental spectra on the basis of this calculation.

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

    The ability to determine a semiconductors 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 (?-Fe2O3, CeO2, Al2O3, CuO, TiO2, and ZnO) with known electronic structures. The experimentally determined band edge positions for ?-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.

  8. Resonant photoemission at core-level shake-up thresholds: Valence-band satellites in nickel

    Three-hole satellites (3d7 final-state configuration) in the nickel valence-band photoelectron spectrum have been identified at 13 and 18 eV binding energy with use of synchrotron radiation from the MAX storage ring. The three-hole satellites show resonances at photon energies close to the threshold for excitation of 3p53d9 core-hole shake-up states. The 13-eV satellite also shows a resonance directly at the 3p threshold. This is interpreted as an interference between the direct three-hole ionization and a shake-up transition in the Auger decay of the 3p hole. This shake-up process is also identified directly in the M2,3M4,5M4,5 Auger spectrum

  9. Valence band studies of Ag and Pd codeposited on Ru(0 0 0 1)

    Codeposition of Ag and Pd on the Ru(0 0 0 1) surface has been studied by photoelectron spectroscopy (PES) by recording of valence band (VB) and 3d5/2 core electron energy distribution curves (EDCs). Two- and three-dimensional total film coverages in the temperature range 300-765 K have been characterized. At submonolayer total coverage, a flat, monolayer (ML) thick film with some degree of mixing is formed. A stable surface alloy, with Ag-Pd hybridization states ∼2.5 eV binding energy (BE), is found when Pd is deposited after Ag. A 1 nm thick Ag52Pd48 film formed by deposition of Pd on a Ag-precovered surface at room temperature exhibits a substantial interdiffusion of Pd and Ag. A stable concentration profile is reached between 550 and 660 K

  10. 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.

  11. 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 ...

  12. 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)

  13. 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

  14. Direct determination of the band offset in atomic layer deposited ZnO/hydrogenated amorphous silicon heterojunctions from X-ray photoelectron spectroscopy valence band spectra

    The chemical composition and band alignment at the heterointerface between atomic layer deposition-grown zinc oxide (ZnO) and hydrogenated amorphous silicon (a-Si:H) is investigated using monochromatized X-ray photoelectron spectroscopy. A new approach for obtaining the valence band offset ?EV is developed, which consists in fitting the valence band (VB) spectrum obtained for a-Si:H with a thin ZnO overlayer as the sum of experimentally obtained VB spectra of a bulk a-Si:H film and a thick ZnO film. This approach allows obtaining ?EV?=?2.71??0.15?eV with a minimum of assumptions, and also yields information on the change in band bending of both substrate and ZnO film. The band offset results are compared to values obtained using the usual approach of comparing valence band edge-to-core level energy differences, ?EB,CL ???EB,VB. Furthermore, a theoretical value for the VB offset is calculated from the concept of charge neutrality level line-up, using literature data for the charge neutrality levels and the experimentally determined ZnO/a-Si:H interface dipole. The thus obtained value of ?EVCNL?=?2.65??0.3?eV agrees well with the experimental ?EV.

  15. 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

  16. 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.

  17. 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.

  18. 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.

  19. Valence one-electron and shake-up ionization bands of fluorene, carbazole and dibenzofuran

    Highlights: • The photoelectron spectra of the title compounds are assigned in details. • Shake-up lines are found to severely contaminate both π- and σ-ionization bands. • σ-ionization onsets are subject to severe vibronic coupling complications. • We compare the results of OVGF, ADC(3) and TDDFT calculations. - Abstract: A comprehensive study of the He (I) ultra-violet photoelectron spectra of fluorene, carbazole and dibenzofuran is presented with the aid of one-particle Green’s Function calculations employing the outer-valence Green’s Function (OVGF) approach and the third-order algebraic diagrammatic construction [ADC(3)] scheme, along with Dunning’s correlation consistent basis sets of double and triple zeta quality (cc-pVDZ, cc-pVTZ). Extrapolations of the ADC(3) results for the outermost one-electron π-ionization energies to the cc-pVTZ basis set enable theoretical insights into He (I) measurements within ∼0.15 eV accuracy, up to the σ-ionization onset. The lower ionization energy of carbazole is the combined result of mesomeric and electronic relaxation effects. OVGF/cc-pVDZ or OVGF/cc-pVTZ pole strengths smaller than 0.85 systematically corroborate a breakdown of the orbital picture of ionization at the ADC(3) level. Comparison is made with calculations of the lowest doublet–doublet excitation energies of the radical cation of fluorene, by means of time-dependent density functional theory (TDDFT)

  20. Valence one-electron and shake-up ionization bands of fluorene, carbazole and dibenzofuran

    Reza Shojaei, S.H.; Morini, Filippo; Deleuze, Michael S., E-mail: michael.deleuze@uhasselt.be

    2013-05-16

    Highlights: • The photoelectron spectra of the title compounds are assigned in details. • Shake-up lines are found to severely contaminate both π- and σ-ionization bands. • σ-ionization onsets are subject to severe vibronic coupling complications. • We compare the results of OVGF, ADC(3) and TDDFT calculations. - Abstract: A comprehensive study of the He (I) ultra-violet photoelectron spectra of fluorene, carbazole and dibenzofuran is presented with the aid of one-particle Green’s Function calculations employing the outer-valence Green’s Function (OVGF) approach and the third-order algebraic diagrammatic construction [ADC(3)] scheme, along with Dunning’s correlation consistent basis sets of double and triple zeta quality (cc-pVDZ, cc-pVTZ). Extrapolations of the ADC(3) results for the outermost one-electron π-ionization energies to the cc-pVTZ basis set enable theoretical insights into He (I) measurements within ∼0.15 eV accuracy, up to the σ-ionization onset. The lower ionization energy of carbazole is the combined result of mesomeric and electronic relaxation effects. OVGF/cc-pVDZ or OVGF/cc-pVTZ pole strengths smaller than 0.85 systematically corroborate a breakdown of the orbital picture of ionization at the ADC(3) level. Comparison is made with calculations of the lowest doublet–doublet excitation energies of the radical cation of fluorene, by means of time-dependent density functional theory (TDDFT)

  1. Determination of the valence band offset at selected oxide/InN interfaces

    The valence band offsets (VBO) at different oxide/InN(0001) interfaces are investigated for TiO2, HfO2, Al2O3 and In2O3 using X-ray photoelectron spectroscopy. These oxide materials might be potential candidates for the use as barrier material in InN based transistors. The precise knowledge of the band alignment at the oxide/InN interface is relevant to understand the carrier transport characteristics in electronic devices. InN films with a thickness of 1 ?m were grown by PAMBE on GaN(0001)/Al2O3 templates. Thin oxide films were grown on top of these InN layers, within a series of varying thickness (1-5 nm). TiO2 and HfO2 were deposited by plasma-assisted e-beam evaporation, while for Al2O3 a remote plasma ALD process was used and In2O3 was grown by MOCVD. Thickness dependent changes of the barrier could only be found for TiO2 which exhibited the strongest degree of process-induced InN interface oxidation. The VBO values, which were determined by linear extrapolation of the thickness dependence, are 1.8 eV, 1.2 eV, 2.65 eV and 1.5 eV for the TiO2/InN, HfO2/InN, Al2O3/InN and In2O3/InN heterointerface, respectively.

  2. 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 1.190.17 eV giving a conduction band offset of 3.060.20 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

  3. 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.

  4. 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.

  5. Valence band gaps and plasma energies for galena, sphalerite, and chalcopyrite natural minerals using differential optical reflectance spectroscopy

    Todoran, R.; Todoran, D.; Szakacs, Zs.

    2015-12-01

    The paper presents the determinations of the valence band gaps and plasma energies of the galena, sphalerite and chalcopyrite natural minerals. The work was carried out using differential optical reflectance spectroscopy of the clean mineral surfaces. The determination of the optical properties such as refractive index, real part of the complex dielectric constant and the location of certain van Hove singularities, was carried out using the Kramers-Kronig formalism.

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

    Wenyuan Jiao

    2016-03-01

    Full Text Available 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.

  7. 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.

  8. Valence state, hybridization and electronic band structure in the charge ordered AlV2O4

    The valence state, hybridization and electronic band structure of charge ordered AlV2O4 are investigated by measuring the electron energy loss spectra (EELS) and performing band structure calculations using the WIEN2k code. White line ratio and O K edges of V2O5, VO2, V2O3 and AlV2O4, obtained using electron energy loss spectroscopy, are analysed specifically to probe systematically the VO6 octahedra in all of them. The systematic decrease of the L2 intensity and the O K edge intensity from V5+ in V2O5 to AlV2O4 indicates a progressive increase in the occupancy of the hybridized states, which is corroborated by the absence of a transition from O 1s to hybridized 2t2g. Band structure calculations on the parent charge frustrated cubic phase and the charge ordered rhombohedral phase clearly document a band gap in the charge ordered state. From the structural information obtained after convergence and the spectroscopic information from EELS, it appears that partial orbital occupancy may lead to a deviation from an integral valence state on all the vanadium in this exotic charge ordered spinel system. (paper)

  9. Evidence in the XPS valence band of the fold structure at the surface of polyethylene lamellae

    Delhalle, J.; Riga, J.; Denis, J. P.; Deleuze, M.; Dosière, M.

    1993-07-01

    For the purpose of identifying surface conformations, the valence XPS spectra of mats of polyethylene single crystals as prepared from the solution and after annealing are reported and compared with the spectrum of a pressed pellet of hexatriacontane. The relative intensity of the two "CC peaks" in the inner-valence region exhibit significant variations that are related to the chain folds occuring at the surface of the lamellae, on the one hand, and to planar zig-zag segments for the annealed and pellet samples, on the other hand.

  10. Band Dispersion During Isoelectric Focusing in a Microchip

    Dutta, Prashanta; Shim, Jaesool; Ivory, Cornelius F.

    2008-11-01

    Ampholyte based isoelectric focusing (IEF) is simulated for a two-dimensional horse shoe microchannel. Mobility correction for proteins and ampholytes are considered in the model because the mobility of both large molecules (proteins) and small molecules (ampholytes) varies with ionic strength in the IEF process. Four model proteins are allowed to focus in the presence of 25 biprotic carrier ampholytes in a horse shoe microchannel. Normalized variances of protein bands are calculated from numerical results using moment method. We particularly show dispersion behavior of proteins in IEF and discuss the differences between linear electrophoretic transports and nonlinear IEF in a horse shoe microchannel. Our numerical results show that protein spreading is induced by a turn during gradient formation stage, but the dispersed bands are rearranged and straighten as double peaks of a protein start to focus at the focal point. The rearrangement of spreading band is very unique compared to other linear electrokinetic phenomena (electroosmotic flow and capillary zone electrophoresis) and is independent of channel position and channel shape. Hence, one can perform the IEF to separate proteins in complex geometry without incorporating hyperturns.

  11. 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.

  12. Two-Photon Absorption in Size-Quantized Semiconductors with Degenerated Valence Band

    ISMAILOV, T. G.

    2000-01-01

    Two photon absorption in size-quantized films of semiconductors with degenerated band structures are investigated. The carrier energy spectrum and wavefunctions in the bands are calculated using two-band Kane model with spin taken into accont. Two-photon absorption coefficients for different polarizations of incident radiations are calculated. The strong dependence of two-photon absorption on polarizations are stated.

  13. 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.

  14. Valence bands of oriented finite linear chain molecular solids as model compounds of polyethylene studied by angle-resolved photoemission

    Seki, Kazuhiko; Ueno, Nobuo; Karlsson, Ulf O.; Engelhardt, Rainer; Koch, Ernst-Eckhard

    1986-06-01

    Angle-resolved photoemission spectra were measured using synchrotron radiation of two kinds of oriented model compounds of polyethylene with their molecular axes perpendicular to the substrate surface, i.e. evaporated films of hexatriacontane CH 3(CH 2) 34CH 3 and Langmuir-Blodgett films of Cd arachidate (CH 3(CH 2) 17COO) 2Cd. Both films show similar photoelectron energy distribution curves determined by the long-alkyl chain. The intramolecular energy-band dispersion of polyethylene was determined from the photon-energy dependence of the normal-emission spectra. This is the first direct observation of an energy-band dispersion in organic solids. The upper bands formed by C 2p and H 1s electrons extend from 8.8 to 15.5 eV below the vacuum level, and the deeper-lying bands originating from C 2s electrons lie from 17.5 to 24.7 eV. The band structure obtained is compared to results from XPS and ESR studies. Furthermore, the experimentally determined band structure is discussed in detail in view of theoretical calculations for polyethylene. Ab initio and extended Hückel calculations give a good description of the experimental results.

  15. LDA+DMFT calculations of X-ray absorption and x-ray circular dichroism spectra: Role of valence-band correlations

    Sipr, Ondrej; Simunek, Antonin [Institute of Physics AS CR, Cukrovarnicka 10, Prague (Czech Republic); Minar, Jan; Ebert, Hubert [Universitaet Muenchen (Germany)

    2010-07-01

    L{sub 2,3}-edge XAS and XMCD spectra of 3d elements are calculated via a self-consistent LDA+DMFT method (including thus valence-band correlations). It is found that the asymmetry of the calculated XAS white lines increases upon inclusion of the correlations for Fe and Co but not for Ni. The change in the height of the L{sub 3} and L{sub 2} peaks in the XMCD spectra is in a good agreement with the change of the orbital magnetic moment caused by adding the valence-band correlations. As a whole, adding valence-band correlations improves the agreement between the theory and experiment but visible differences still remain. Therefore, a core hole is additionally accounted for via the final state approximation and the impact of such a procedure is assessed.

  16. 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.

  17. Observation and theoretical description of the pure Fano-effect in the valence-band photo-emission of ferromagnets

    Minar, J; De Nadai, C; Brookes, N B; Venturini, F; Ghiringhelli, G; Chioncel, L; Katsnelson, M I; Lichtenstein, A I

    2005-01-01

    The pure Fano-effect in angle-integrated valence-band photo-emission of ferromagnets has been observed for the first time. A contribution of the intrinsic spin polarization to the spin polarization of the photo-electrons has been avoided by an appropriate choice of the experimental parameters. The theoretical description of the resulting spectra reveals a complete analogy to the Fano-effect observed before for paramagnetic transition metals. While the theoretical photo-current and spin difference spectra are found in good quantitative agreement with experiment in the case of Fe and Co only a qualitative agreement could be achieved in the case of Ni by calculations on the basis of plain local spin density approximation (LSDA). Agreement with experimental data could be improved in this case in a very substantial way by a treatment of correlation effects on the basis of dynamical mean field theory (DMFT).

  18. 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

  19. The valence band structure of Ag{sub x}Rh{sub 1–x} alloy nanoparticles

    Yang, Anli [Synchrotron X-ray Station at SPring-8, National Institute for Materials Science (NIMS), 1-1-1 Kouto, Sayo-cho, Sayo-gun, Hyogo 679-5148 (Japan); Core Research for Evolutional Science and Technology (CREST), Japan Science and Technology Agency (JST), 7 Goban-cho, Chiyoda-ku, Tokyo 102-0076 (Japan); Sakata, Osami, E-mail: SAKATA.Osami@nims.go.jp [Synchrotron X-ray Station at SPring-8, National Institute for Materials Science (NIMS), 1-1-1 Kouto, Sayo-cho, Sayo-gun, Hyogo 679-5148 (Japan); Core Research for Evolutional Science and Technology (CREST), Japan Science and Technology Agency (JST), 7 Goban-cho, Chiyoda-ku, Tokyo 102-0076 (Japan); Synchrotron X-ray Group, Quantum Beam Unit, NIMS, 1-1-1 Kouto, Sayo-cho, Hyogo 679-5148 (Japan); Kusada, Kohei; Kobayashi, Hirokazu [Core Research for Evolutional Science and Technology (CREST), Japan Science and Technology Agency (JST), 7 Goban-cho, Chiyoda-ku, Tokyo 102-0076 (Japan); Division of Chemistry, Graduate School of Science, Kyoto University, Kitashirakawa Oiwake-cho, Sakyo-ku, Kyoto 606-8502 (Japan); Yayama, Tomoe; Ishimoto, Takayoshi [Core Research for Evolutional Science and Technology (CREST), Japan Science and Technology Agency (JST), 7 Goban-cho, Chiyoda-ku, Tokyo 102-0076 (Japan); INAMORI Frontier Research Center, Kyushu University, 744 Motooka, Nishi-ku, Fukuoka 819-0395 (Japan); Yoshikawa, Hideki [Surface Chemical Analysis Group, Nano Characterization Unit, NIMS, 1-2-1 Sengen, Tsukuba 305-0047 (Japan); Koyama, Michihisa [Core Research for Evolutional Science and Technology (CREST), Japan Science and Technology Agency (JST), 7 Goban-cho, Chiyoda-ku, Tokyo 102-0076 (Japan); INAMORI Frontier Research Center, Kyushu University, 744 Motooka, Nishi-ku, Fukuoka 819-0395 (Japan); International Institute for Carbon-Neutral Energy Research, Kyushu University, 744 Motooka, Nishi-ku, Fukuoka 819-0395 (Japan); and others

    2014-10-13

    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 Ag{sub 0.5}Rh{sub 0.5} alloy NPs near the Fermi edge was strikingly similar to that of Pd NPs, whose superior hydrogen-storage properties are well known.

  20. 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.

  1. Anomalous temperature dependence in valence band spectra: A resonant photoemission study of layered perovskite Sr2CoO4

    Valence band spectra (VBS) and its modification across Curie temperature (TC) of Sr2CoO4 thin film are studied using resonant photoemission spectroscopy. It is found that VBS mainly consists of hybridized states of Co-3d t2geg and O-2p; however, Co-3d eg states show its prominence only in the ferromagnetic temperature regime. Below TC, spectral weight transfer takes place anomalously from high binding energy (B.E.) region to low B.E. region, signifying the enhanced intermediate or low spin state Co4+ ions. It is suggested that spin-lattice coupling and many-body effects in Sr2CoO4 derived from the strong electron correlations lead to such temperature dependence of VBS

  2. Experimental Observation and Theoretical Description of the Pure Fano Effect in the Valence-Band Photoemission of Ferromagnets

    The pure Fano effect in angle-integrated valence-band photoemission of ferromagnets has been observed for the first time. A contribution of the intrinsic spin polarization to the spin polarization of the photoelectrons has been avoided by an appropriate choice of the experimental parameters. The theoretical description of the resulting spectra reveals a complete analogy to the Fano effect observed before for paramagnetic transition metals. While the theoretical photocurrent and spin-difference spectra are found in good quantitative agreement with experiment in the case of Fe and Co, only a qualitative agreement could be achieved in the case of Ni by calculations on the basis of plain local spin-density approximation. Agreement with experimental data could be improved in this case in a very substantial way by a treatment of correlation effects on the basis of dynamical mean field theory

  3. 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

  4. 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.

  5. 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

  6. Conduction band/valence band kinetic modeling of the LiF:Mg,Ti system incorporating creation of defects in the irradiation stage

    Eliyahu, I., E-mail: ilan.eliyahu@gmail.com [Ben Gurion University of the Negev, Beersheva 84105 (Israel); Soreq Nuclear Research Center, Yavne 81800 (Israel); Horowitz, Y.S. [Ben Gurion University of the Negev, Beersheva 84105 (Israel); Oster, L. [Sami Shamoon College of Engineering, Beersheva 84100 (Israel)

    2012-12-15

    A conduction band/valence band kinetic model is described for the irradiation stage of the thermoluminescent LiF:Mg,Ti system. Unlike previous investigations the model incorporates creation of fluorine vacancies via irradiation and their subsequent partial filling by electrons in the relaxation stage leading to the creation of F centers. The radiation induced vacancies thus operate as additional competitors to the 4 eV electron trapping center (TC) associated with composite glow peak 5 in the glow curve of LiF:Mg,Ti. With the appropriate choice of parameter-values the model successfully predicts the experimentally measured, linear/exponentially saturating dose response of the optical absorption (OA) bands of the 4 eV TC and the 5.45 eV competitive center (CC) which serves as well as the recombination stage competitor. The increased competition due to the creation of negative ion vacancies during irradiation is found to lead to changes in the population dose response characteristics of the various centers taking part in the TL mechanism. The implication of these changes on the relative thermoluminescence (TL) efficiency following heavy charged particle (HCP) irradiation is discussed.

  7. 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.

  8. The quasiparticle band dispersion in epitaxial multilayer silicene

    The growth of multilayer silicene is an exciting challenge for the future of silicon nano-electronics. Here, we use angle-resolved photoemission spectroscopy to map the entire Brillouin zone (BZ) of (√3 × √3)R30° reconstructed epitaxial multilayer silicene islands, growing on top of the first (3 × 3) reconstructed silicene wetting layer, on Ag(111) substrates. We found Λ- and V-shape linear dispersions, which we relate to the π and π* bands of massless quasiparticles in multilayer silicene, at the BZ centre Γ-bar 0 and at all the Γ-bar centres of the (√3 × √3)R30° Brillouin zones in the extended scheme, due to folding of the Dirac cones at the K-bar and K-bar ' points of the (1 × 1) silicene BZ. The Fermi velocity of ∼0.3 × 106 m s−1 obtained is highly promising for potential silicene-based devices. (fast track communication)

  9. Valence-Band UPS, 6$p$ Core-Level XPS Photoemission Spectroscopy, and Low-Energy Electron Diffraction of a Uranium (001) Single Crystal

    Opeil, C P; Manley, M E; Lashley, J C; Hults, W L; Hanrahan, R J; Smith, J L; Mihaila, B; Blagoev, K B; Albers, R C; Littlewood, P B

    2006-01-01

    Valence-band ultraviolet photoemission spectroscopy (UPS) at 173K and 6p core-level X-ray photoemission spectroscopy (XPS) at room temperature were performed on a high quality uranium single crystal. Significant agreement is found with first-principles electronic band-structure calculations, using a generalized gradient approximation (GGA). In addition, using Low Energy Electron Diffraction (LEED) for the (001) surface, we find a well-ordered orthorhombic crystallographic structure representative of the bulk material.

  10. Angle-resolved photoemission study of the valence-band structure of VN/sub 0.89/(100)

    The electronic structure of a VN/sub 0.89/(100) single crystal has been studied using angle-resolved photoemission spectroscopy and synchrotron radiation. Recorded normal-emission spectra are compared with theoretical photoemission spectra calculated for stoichiometric composition. A good overall agreement between recorded and calculated spectra is found for photon energies below about 35 eV. A mapping of the band structure is made and compared with a theoretical bulk-band structure. The experimentally determined dispersions of the energy bands are found to be smaller than those theoretically predicted and the location of the bands deviates, in some cases considerably. A vacancy-induced structure is identified at 2.8 eV below the Fermi energy in spectra recorded at photon energies above 31 eV. The character of the vacancy-induced states and of states located close to the Fermi energy is discussed based on observed intensity enhancements above the V 3p absorption threshold

  11. Vertical photoionization of liquid-to-supercritical ammonia: thermal effects on the valence-to-conduction band gap.

    Urbanek, Janus; Vhringer, Peter

    2013-07-25

    We recently reported first femtosecond pumpprobe experiments on the geminate recombination dynamics of solvated electrons in fluid ammonia (Urbanek et al., J. Phys. Chem. B 2012, 116, 22232233). The electrons were generated through a vertical two-photon ionization at a total energy of 9.3 eV. Here, we present a full Monte Carlo analysis of the time-resolved data to determine the solvated electrons thermalization distance from the ionization hole, NH(3)(+). The simulations are compared with the experiment over wide thermodynamic conditions to obtain insight into the dependence of the vertical ionization mechanism on the electronic properties of the solvent network. The simulations reveal that the average thermalization distance, , decreases strongly with both increasing temperature, T, and decreasing density, ?, from 3.2 nm in the cryogenic fluid down to roughly 0.5 nm in the dilute supercritical phase with almost gas-like densities. We combine our results with the current understanding of the T,?-dependence of the electronic structure of the liquid phase and discuss in detail the role of thermally induced energy level shifts for the valence-to-conduction band gap. The observed changes of the thermalization distance can be well attributed to a gradual decrease of the excess energy initially imparted on the ejected electron as gas-like conditions are progressively approached. PMID:23815751

  12. Valence one-electron and shake-up ionisation bands of polycyclic aromatic hydrocarbons. IV. The dibenzanthracene species

    A comprehensive study of the He (I) ultra-violet photoelectron spectra of the 1.2,3.4; 1.2,5.6 and 1.2,7.8 isomers of dibenzanthracene up to the double ionisation threshold at ∼18 eV is presented with the aid of one-particle Green's Function calculations performed using the outer-valence Green's Function (OVGF) approach and the third-order algebraic diagrammatic construction [ADC(3)] scheme, along with basis sets of improving quality. Suited extrapolations of the ADC(3) results for the one-electron energies characterising the π-band system (ε b < 10 eV) to Dunning's correlation consistent basis set of triple zeta quality (cc-pVTZ) enable theoretical insights into HeI measurements which approach chemical accuracy (1 kcal/mol or 43.4 meV). In contrast, a confrontation of simulated spectral envelopes with high-resolution He I photoelectron spectra indicates that polycyclic aromatic molecules with sterically overcrowded bay regions are more susceptible to undergo vibronic coupling complications at the σ-ionisation onset. OVGF/cc-pVDZ or OVGF/cc-pVTZ pole strengths smaller than 0.85 systematically corroborate a breakdown of the orbital (or one-electron) picture of ionisation at the ADC(3)/6-31G levels. The extent of shake-up bands is correspondingly related to topological, structural and magnetic criteria of aromaticity. Comparison is made with calculations of the lowest doublet-doublet excitation energies of the related radical cations, by means of time-dependent density functional theory (TDDFT)

  13. Valence one-electron and shake-up ionisation bands of polycyclic aromatic hydrocarbons. IV. The dibenzanthracene species

    Deleuze, Michael S. [Theoretische Chemie, Departement SBG, Universiteit Hasselt, Agoralaan, Gebouw D, B-3590 Diepenbeek (Belgium)], E-mail: michael.deleuze@uhasselt.be

    2006-10-26

    A comprehensive study of the He (I) ultra-violet photoelectron spectra of the 1.2,3.4; 1.2,5.6 and 1.2,7.8 isomers of dibenzanthracene up to the double ionisation threshold at {approx}18 eV is presented with the aid of one-particle Green's Function calculations performed using the outer-valence Green's Function (OVGF) approach and the third-order algebraic diagrammatic construction [ADC(3)] scheme, along with basis sets of improving quality. Suited extrapolations of the ADC(3) results for the one-electron energies characterising the {pi}-band system ({epsilon} {sub b} < 10 eV) to Dunning's correlation consistent basis set of triple zeta quality (cc-pVTZ) enable theoretical insights into HeI measurements which approach chemical accuracy (1 kcal/mol or 43.4 meV). In contrast, a confrontation of simulated spectral envelopes with high-resolution He I photoelectron spectra indicates that polycyclic aromatic molecules with sterically overcrowded bay regions are more susceptible to undergo vibronic coupling complications at the {sigma}-ionisation onset. OVGF/cc-pVDZ or OVGF/cc-pVTZ pole strengths smaller than 0.85 systematically corroborate a breakdown of the orbital (or one-electron) picture of ionisation at the ADC(3)/6-31G levels. The extent of shake-up bands is correspondingly related to topological, structural and magnetic criteria of aromaticity. Comparison is made with calculations of the lowest doublet-doublet excitation energies of the related radical cations, by means of time-dependent density functional theory (TDDFT)

  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. 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.

  16. Valence band structure and density of states effective mass model of biaxial tensile strained silicon based on k · p theory

    After constructing a stress and strain model, the valence bands of in-plane biaxial tensile strained Si is calculated by k · p method. In the paper we calculate the accurate anisotropy valance bands and the splitting energy between light and heavy hole bands. The results show that the valance bands are highly distorted, and the anisotropy is more obvious. To obtain the density of states (DOS) effective mass, which is a very important parameter for device modeling, a DOS effective mass model of biaxial tensile strained Si is constructed based on the valance band calculation. This model can be directly used in the device model of metal—oxide semiconductor field effect transistor (MOSFET). It also a provides valuable reference for biaxial tensile strained silicon MOSFET design. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

  17. Valence-band offsets at the AlxGa0.5-xIn0.5P-ZnSe(001) lattice-matched interface

    The difficulty in making good Ohmic contact at the interfaces with p-doped ZnSe is an important problem hindering the realization of blue-light-emitting diode lasers based on the II-VI semiconductor technology. So far no metal or semiconductor material has been found to have a low enough barrier at the (001) interface with ZnSe. A possible solution to this problem is the insertion of a so-called barrier-reduction layer at the interface with ZnSe. We have investigated the interface formation energies and valence-band offsets at the (001) interface between AlxGa0.5-xIn0.5P and ZnSe. The results of our calculations show the existence of a strong interdependence between the valence-band offset and the interface geometric structure. The interface is found to have structural and electronic similarities to the GaAs-ZnSe(001) system. The very low values obtained for the valence-band offset confirm the possibility of using this material as a major constituent of the barrier-reduction layer. copyright 1997 The American Physical Society

  18. Valence-band offsets at the AlxGa0.5-xIn0.5P-ZnSe(001) lattice-matched interface

    Bernardini, F.; Nieminen, R. M.

    1997-01-01

    The difficulty in making good Ohmic contact at the interfaces with p-doped ZnSe is an important problem hindering the realization of blue-light-emitting diode lasers based on the II-VI semiconductor technology. So far no metal or semiconductor material has been found to have a low enough barrier at the (001) interface with ZnSe. A possible solution to this problem is the insertion of a so-called barrier-reduction layer at the interface with ZnSe. We have investigated the interface formation energies and valence-band offsets at the (001) interface between AlxGa0.5-xIn0.5P and ZnSe. The results of our calculations show the existence of a strong interdependence between the valence-band offset and the interface geometric structure. The interface is found to have structural and electronic similarities to the GaAs-ZnSe(001) system. The very low values obtained for the valence-band offset confirm the possibility of using this material as a major constituent of the barrier-reduction layer.

  19. Correlation of conductivity and angle integrated valence band photoemission characteristics in single crystal iron perovskites for 300 K < T < 800 K: Comparison of surface and bulk sensitive methods

    A single crystal monolith of La0.9Sr0.1FeO3 and thin pulsed laser deposited film of La0.8Sr0.2Fe0.8Ni0.2O3 were subject to angle integrated valence band photoemission spectroscopy in ultra high vacuum and conductivity experiments in ambient air at temperatures from 300 K to 800 K. Except for several sputtering and annealing cycles, the specimens were not prepared in situ. Peculiar changes in the temperature dependent, bulk representative conductivity profile as a result of reversible phase transitions, and irreversible chemical changes are semi-quantitatively reflected by the intensity variation in the more surface representative valence band spectra near the Fermi energy. X-ray photoelectron diffraction images reflect the symmetry as expected from bulk iron perovskites. The correlation of spectral details in the valence band photoemission spectra (VB PES) and details of the conductivity during temperature variation suggest that valuable information on electronic structure and transport properties of complex materials may be obtained without in situ preparation.

  20. 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.

  1. Band dispersion and electronic lifetimes in crystalline organic semiconductors

    Fratini, Simone; Ciuchi, S.

    2011-01-01

    The consequences of several microscopic interactions on the photoemission spectra of crystalline organic semiconductors are studied theoretically. It is argued that their relative roles can be disentangled by analyzing both their temperature and their momentum-energy dependence. Our analysis shows that the polaronic thermal band narrowing, which is the foundation of most theories of electrical transport in organic semiconductors, is inconsistent in the range of microscopic parameters appropri...

  2. 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

  3. Development of wavelength-dispersive soft X-ray emission spectrometers for transmission electron microscopes--an introduction of valence electron spectroscopy for transmission electron microscopy.

    Terauchi, Masami; Koike, Masato; Fukushima, Kurio; Kimura, Atsushi

    2010-01-01

    Two types of wavelength-dispersive soft X-ray spectrometers, a high-dispersion type and a conventional one, for transmission electron microscopes were constructed. Those spectrometers were used to study the electronic states of valence electrons (bonding electrons). Both spectrometers extended the acceptable energy regions to higher than 2000 eV. The best energy resolution of 0.08 eV was obtained for an Al L-emission spectrum by using the high-dispersion type spectrometer. By using the spectrometer, C K-emission of carbon allotropes, Cu L-emission of Cu(1-x)Zn(x) alloys and Pt M-emission spectra were presented. The FWHM value of 12 eV was obtained for the Pt Malpha-emission peak. The performance of the conventional one was also presented for ZnS and a section specimen of a multilayer device. W-M and Si-K emissions were clearly resolved. Soft X-ray emission spectroscopy based on transmission electron microscopy (TEM) has an advantage for obtaining spectra from a single crystalline specimen with a defined crystal setting. As an example of anisotropic soft X-ray emission, C K-emission spectra of single crystalline graphite with different crystal settings were presented. From the spectra, density of states of pi- and sigma-bondings were separately derived. These results demonstrated a method to analyse the electronic states of valence electrons of materials in the nanometre scale based on TEM. PMID:20371492

  4. Holes in the valence band of superconducting boron-doped diamond film studied by soft X-ray absorption and emission spectroscopy

    Carbon- and boron-2p states of superconducting and non-superconducting boron-doped diamond (BDD) samples are measured using soft X-ray emission and absorption spectroscopy (XES and XAS) near C- and B-K edges. The electronic structure of B 2p does not show a marked boron-doping dependence, except that a considerable amount of in-gap state in empty states is observed. In C-K XAS spectra, two peaks H and I are observed around the Fermi level. The H peak is attributed to 2p state of carbon first-nearest neighboring to the dopant boron atoms (INN-C), and the I peak to 2p state of carbon further than 1NN- C from an impurity boron. Incoherent (normal-excitation) XES spectra do not show a large chemical shift by B-doping, but its intensity just below the valence band maximum (VBM) decreases with B-doping. It cannot be interpreted within a simple rigid band model. An elastic peak of I-excited C-K XES spectrum and the width of I-peak of C-K XAS spectrum suggest that impurity state is localized in non-superconducting BDD but is not in superconducting BDD. Namely impurity state of superconducting BDD is merged with the valence band, and holes in the merged state play an important role in the occurrence of superconductivity of BDD. (author)

  5. Polarization dependent hard X-ray photoemission experiments for solids: Efficiency and limits for unraveling the orbital character of the valence band

    Weinen, J., E-mail: Jonas.Weinen@cpfs.mpg.de [Max Planck Institute for Chemical Physics of Solids, Nöthnitzer Str. 40, 01187 Dresden (Germany); Koethe, T.C. [II. Physikalisches Institut, Universität zu Köln, Zülpicher Straße 77, 50937 Köln (Germany); Chang, C.F.; Agrestini, S.; Kasinathan, D. [Max Planck Institute for Chemical Physics of Solids, Nöthnitzer Str. 40, 01187 Dresden (Germany); Liao, Y.F. [National Synchrotron Radiation Research Center, 101 Hsin-Ann Road, Hsinchu Science-Park, Hsinchu 30077, Taiwan (China); Fujiwara, H.; Schüßler-Langeheine, C.; Strigari, F.; Haupricht, T. [II. Physikalisches Institut, Universität zu Köln, Zülpicher Straße 77, 50937 Köln (Germany); Panaccione, G. [TASC Laboratory, IOM-CNR, Area Science Park, S.S.14, Km 163.5, I-34149 Trieste (Italy); Offi, F. [CNISM and Dipartimento di Scienze, Università Roma Tre, Via della Vasca Navale 84, I-00146 Rome (Italy); Monaco, G.; Huotari, S. [European Synchrotron Radiation Facility, BP220, 38043 Grenoble (France); Tsuei, K.-D. [National Synchrotron Radiation Research Center, 101 Hsin-Ann Road, Hsinchu Science-Park, Hsinchu 30077, Taiwan (China); Tjeng, L.H. [Max Planck Institute for Chemical Physics of Solids, Nöthnitzer Str. 40, 01187 Dresden (Germany); II. Physikalisches Institut, Universität zu Köln, Zülpicher Straße 77, 50937 Köln (Germany)

    2015-01-15

    Highlights: • Efficiency and limits of polarization dependent HAXPES for solid state systems. • The polarization dependence is less than expected from atomic cross-sections. • Still high contrast (∼20–25) for s orbitals. • Quantitative determination of contributions to the valence band. - Abstract: We have investigated the efficiency and limits of polarization dependent hard X-ray photoelectron spectroscopy (HAXPES) in order to establish how well this method can be used to unravel quantitatively the contributions of the orbitals forming the valence band of solids. By rotating the energy analyzer rather than the polarization vector of the light using a phase retarder, we obtained the advantage that the full polarization of the light is available for the investigation. Using NiO, ZnO, and Cu{sub 2}O as examples for solid state materials, we established that the polarization dependence is much larger than in photoemission experiments utilizing ultra-violet or soft X-ray light. Yet we also have discovered that the polarization dependence is less than complete on the basis of atomic calculations, strongly suggesting that the trajectories of the outgoing electrons are affected by appreciable side-scattering processes even at these high kinetic energies. We have found in our experiment that these can be effectively described as a directional spread of ±18° of the photoelectrons. This knowledge allows us to identify, for example, reliably the Ni 3d spectral weight of the NiO valence band and at the same time to demonstrate the importance of the Ni 4s for the chemical stability of the compound.

  6. Single-carrier impact ionization favored by a limited band dispersion

    Darbandi, A

    2012-01-01

    A critical requirement for high gain and low noise avalanche photodiodes is the single-carrier avalanche multiplication. We propose that the single-carrier avalanche multiplication can be achieved in materials with a limited width of the conduction or valence band resulting in a restriction of kinetic energy for one of the charge carriers. This feature is not common to the majority of technologically relevant semiconductors, but it is observed in chalcogenides, such as Selenium and compound I2-II-IV-VI4 alloys.

  7. 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.

  8. Phase-preserving parametric wavelength conversion to SWIR band in highly nonlinear dispersion stabilized fiber.

    Gholami, Faezeh; Kuo, Bill P-P; Zlatanovic, Sanja; Alic, Nikola; Radic, Stojan

    2013-05-01

    The first successful translation of a phase modulated optical signal over 80 THz, from the near infrared to the short-wave infrared (SWIR) band is demonstrated. A signal, phase-modulated at 10 Gbps, was received in an error-free manner in the SWIR(1.7-2.2 μm) band. A new class of highly nonlinear fiber with reduced dispersion fluctuation was utilized as the platform for this phase-preserving distant parametric conversion. PMID:23669998

  9. Measurement of the valence band-offset in a PbSe/ZnO heterojunction by x-ray photoelectron spectroscopy

    Li Lin; Qiu Jijun; Weng Binbin; Yuan Zijian; Shi Zhisheng [School of Electrical and Computer Engineering, University of Oklahoma, Norman, Oklahoma 73019 (United States); Li Xiaomin; Gan Xiaoyan [State Key Laboratory of High Performance Ceramics and Superfine Microstructures, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050 (China); Sellers, Ian R. [Deparment of Physics, University of Oklahoma, Norman, Oklahoma 73019 (United States)

    2012-12-24

    A heterojunction of PbSe/ZnO has been grown by molecular beam epitaxy. X-ray photoelectron spectroscopy was used to directly measure the valence-band offset (VBO) of the heterojunction. The VBO, {Delta}E{sub V}, was determined as 2.51 {+-} 0.05 eV using the Pb 4p{sup 3/2} and Zn 2p{sup 3/2} core levels as a reference. The conduction-band offset, {Delta}E{sub C}, was, therefore, determined to be 0.59 {+-} 0.05 eV based on the above {Delta}E{sub V} value. This analysis indicates that the PbSe/ZnO heterojunction forms a type I (Straddling Gap) heterostructure.

  10. Measurement of the valence band-offset in a PbSe/ZnO heterojunction by x-ray photoelectron spectroscopy

    A heterojunction of PbSe/ZnO has been grown by molecular beam epitaxy. X-ray photoelectron spectroscopy was used to directly measure the valence-band offset (VBO) of the heterojunction. The VBO, ΔEV, was determined as 2.51 ± 0.05 eV using the Pb 4p3/2 and Zn 2p3/2 core levels as a reference. The conduction-band offset, ΔEC, was, therefore, determined to be 0.59 ± 0.05 eV based on the above ΔEV value. This analysis indicates that the PbSe/ZnO heterojunction forms a type I (Straddling Gap) heterostructure.

  11. 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.

  12. Electron density of states at the edge of the valence band of Cd0.88Fe0.12Se-A photoemission yield study

    The electronic structures of Cd0.88Fe0.12Se and CdSe have been investigated by photoemission yield spectroscopy (PYS) in the photon energy range from 5 to 12 eV. The (112-bar0) surfaces were obtained by cleavage under ultrahigh vacuum (UHV) conditions. An Fe-related emission appeared at 0.58 eV above the valence band edge. The freshly cleaved surface of Cd0.88Fe0.12Se interacted with ambient atmosphere more strongly than CdSe crystal. Leaving the sample in an UHV chamber at room temperature enabled us to identify surface related features and to observe decrease of the ionization energy Ei, energy threshold Ed and the crystal affinity ? due to change of the surface conditions. Effective density of states, derived from the experimental spectra of Cd0.88Fe0.12Se exhibits, in contrast with CdSe, a surface-related feature degenerated with the bulk valence band

  13. 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.

  14. 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.

  15. Understanding the role and interplay of heavy-hole and light-hole valence bands in the thermoelectric properties of PbSe

    Chasapis, Thomas C.; Lee, Yeseul; Hatzikraniotis, Euripides; Paraskevopoulos, Konstantinos M.; Chi, Hang; Uher, Ctirad; Kanatzidis, Mercouri G.

    2015-02-01

    The thermoelectric properties of PbSe have significantly improved in recent years reaching figures of merit Z T ˜1.6 . The transport properties of the hole-doped high temperature thermoelectric material PbSe are particularly interesting and play a key role in this. Here, they were analyzed over wide temperature and hole concentration ranges. The special features observed in the variation of the experimental Seebeck coefficient and Hall coefficient can be accounted for within the framework of a two-band model. Two valence bands separated by a temperature dependent energy offset are considered. The extremum of the light-hole band has a density of states mass ˜0.27 mo at room temperature. It is nonparabolic and anisotropic and can be described by the Kane model. The extremum of the heavy-hole band is isotropic and parabolic with a much larger density of states mass ˜2.5 mo . We find that for heavily doped compositions, the high mass band contributes the Seebeck coefficient, even at room temperature. With rising temperature, holes are transferred from the light-hole to the heavy-hole branch, giving rise to the anomalous temperature dependent Hall coefficient, which is found peaked near ˜650 K . For Na-doped samples P b1 -xN axSe for 0.01 ≤x ≤0.03 , the high thermopower values of 200 -300 μ V /K at 900 K arise from the heavy-hole band, which are responsible for the excellent thermoelectric performance of PbSe.

  16. 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

  17. 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.

  18. Valence band offset in heterojunctions between crystalline silicon and amorphous silicon (sub)oxides (a-SiO{sub x}:H, 0 < x < 2)

    Liebhaber, M.; Mews, M.; Schulze, T. F.; Korte, L., E-mail: korte@helmholtz-berlin.de; Rech, B.; Lips, K. [Institute Silicon Photovoltaics, Helmholtz-Zentrum Berlin fr Materialien und Energie, Kekulstr. 5, D-12489 Berlin (Germany)

    2015-01-19

    The heterojunction between amorphous silicon (sub)oxides (a-SiO{sub x}:H, 0?valence band offset ?E{sub V} and the interface defect density, being technologically important junction parameters. ?E{sub V} increases from ?0.3?eV for the a-Si:H/c-Si interface to >4?eV for the a-SiO{sub 2}/c-Si interface, while the electronic quality of the heterointerface deteriorates. High-bandgap a-SiO{sub x}:H is therefore unsuitable for the hole contact in heterojunction solar cells, due to electronic transport hindrance resulting from the large ?E{sub V}. Our method is readily applicable to other heterojunctions.

  19. Chemical state analysis of heat-treated 6, 13-bis(triisopropylsilylethynyl) pentacene investigated by XPS valence band spectra, XANES spectra and first-principles calculation

    X-ray photoelectron spectroscopy (XPS) valence band spectra reflect the chemical bonding states. To take this advantage, we tried to interpret experimental spectra by the occupied density of states (DOS) based on first principles calculation. In this work, we discussed XPS and X-ray Absorption Near Edge Structure (XANES) spectra of 6, 13-bis(triisopropylsilylethynyl) pentacene (TIPS-Pen), which is well known as an organic semiconductor. We studied chemical structure change of TIPS-Pen caused by heat-treatment at 300degC under nitrogen and under the air. It has been suggested that the structural change of pentacene skeleton by Diels-Alder type reaction occurs in both cases. In addition, the sample heat-treated under the air showed desorption of the isopropyl group and increase of oxygen concentration. (author)

  20. Valence band resonant photoemission spectroscopy on Ce compounds at Ce 3d-4f and 4d-4f thresholds: surface vs. bulk electronic structure

    Electron correlation in 4f orbitals strongly influences the low energy properties of Ce and its inter-metallic compounds. By exploiting the different surface sensitivity of valence band resonant photoemission (VBRP) at Ce 3d-4f and Ce 4d-4f thresholds, a lowering of the 4f hybridization has been recently observed on going from the bulk to the surface layers. We report an extensive VBRP work at both the thresholds (3d and 4d) on three Ce compounds (Ce7Rh3, CeRh2, and CeCo2). In addition to surface effects, we found different resonance behaviours for f0 and f1 configurations. These differences should not be disregarded when extracting the 4f bulk and surface contributions from the photoemission spectra. ((orig.))

  1. Quasi one-dimensional band dispersion and surface metallization in long-range ordered polymeric wires

    Vasseur, Guillaume; Fagot-Revurat, Yannick; Sicot, Muriel; Kierren, Bertrand; Moreau, Luc; Malterre, Daniel; Cardenas, Luis; Galeotti, Gianluca; Lipton-Duffin, Josh; Rosei, Federico; di Giovannantonio, Marco; Contini, Giorgio; Le Fèvre, Patrick; Bertran, François; Liang, Liangbo; Meunier, Vincent; Perepichka, Dmitrii F.

    2016-01-01

    On-surface covalent self-assembly of organic molecules is a very promising bottom-up approach for producing atomically controlled nanostructures. Due to their highly tuneable properties, these structures may be used as building blocks in electronic carbon-based molecular devices. Following this idea, here we report on the electronic structure of an ordered array of poly(para-phenylene) nanowires produced by surface-catalysed dehalogenative reaction. By scanning tunnelling spectroscopy we follow the quantization of unoccupied molecular states as a function of oligomer length, with Fermi level crossing observed for long chains. Angle-resolved photoelectron spectroscopy reveals a quasi-1D valence band as well as a direct gap of 1.15 eV, as the conduction band is partially filled through adsorption on the surface. Tight-binding modelling and ab initio density functional theory calculations lead to a full description of the band structure, including the gap size and charge transfer mechanisms, highlighting a strong substrate-molecule interaction that drives the system into a metallic behaviour.

  2. Observation of Dirac cone band dispersions in FeSe thin films by photoemission spectroscopy

    Tan, S. Y.; Fang, Y.; Xie, D. H.; Feng, W.; Wen, C. H. P.; Song, Q.; Chen, Q. Y.; Zhang, W.; Zhang, Y.; Luo, L. Z.; Xie, B. P.; Lai, X. C.; Feng, D. L.

    2016-03-01

    The search for novel materials with Dirac cone band dispersion is one of the most challenging and important works for both fundamental physics and technological applications. Here, we studied the electronic structure of FeSe thin films grown on SrTi O3 substrates by angle-resolved photoemission spectroscopy (ARPES). We revealed the existence of Dirac cone band dispersions in FeSe thin films thicker than 1 unit cell below the nematic transition temperature, whose apexes are located -10 meV below Fermi energy. The evolution of electronic structures for FeSe thin films as a function of temperature, thickness, and cobalt doping were systematically studied. The Dirac cones coexist with the nematicity in FeSe and disappear when nematicity is suppressed. Our results provide useful guidelines for understanding the novel electronic structure, nematicity, and superconductivity in the FeSe system.

  3. 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...

  4. 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)

  5. 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

  6. Study of valence-band intersublevel transitions in InAs/GaAs quantum dots-in-well infrared photodetectors

    Lao, Yan-Feng; Wolde, Seyoum; Unil Perera, A. G., E-mail: uperera@gsu.edu [Department of Physics and Astronomy, Georgia State University, Atlanta, Georgia 30303 (United States); Zhang, Y. H.; Wang, T. M. [Key Laboratory of Artificial Structures and Quantum Control, Department of Physics and Astronomy, Shanghai Jiao Tong University, Shanghai 200240 (China); Kim, J. O.; Schuler-Sandy, Ted; Tian, Zhao-Bing; Krishna, S. S. [Center for High Technology Materials, Department of Electrical and Computer Engineering, University of New Mexico, Albuquerque, New Mexico 87106 (United States)

    2014-04-28

    The n-type quantum dot (QD) and dots-in-well (DWELL) infrared photodetectors, in general, display bias-dependent multiple-band response as a result of optical transitions between different quantum levels. Here, we present a unique characteristic of the p-type hole response, a well-preserved spectral profile, due to the much reduced tunneling probability of holes compared to electrons. This feature remains in a DWELL detector, with the dominant transition contributing to the response occurring between the QD ground state and the quantum-well states. The bias-independent response will benefit applications where single-color detection is desired and also allows achieving optimum performance by optimizing the bias.

  7. 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.

  8. Calculation and analysis of complex band structure in dispersive and dissipative two-dimensional photonic crystals

    Brûlé, Yoann; Gralak, Boris

    2015-01-01

    Numerical calculation of modes in dispersive and absorptive systems is performed using the finite element method. The dispersion is tackled in the frame of an extension of Maxwell's equations where auxiliary fields are added to the electromagnetic field. This method is applied to multi-domain cavities and photonic crystals including Drude and Drude-Lorentz metals. Numerical results are compared to analytical solutions for simple cavities and to previous results of the literature for photonic crystals, showing excellent agreement. The advantages of the developed method lie on the versatility of the finite element method regarding geometries, and in sparing the use of tedious complex poles research algorithm. Hence the complex spectrum of resonances of non-hermitian operators and dissipative systems, like two-dimensional photonic crystal made of absorbing Drude metal, can be investigated in detail. The method is used to reveal unexpected features of their complex band structures.

  9. A novel dispersion monitoring technique in w-band radio-over-fiber signals using clustering on asynchronous histograms

    Granada Torres, Jhon James; Cárdenas Soto, Ana María; Guerrero González, Neil

    2014-01-01

    Radio over Fiber (RoF) systems have been proposed as a promising solution for transmitting radiofrequency signals at high data rates over long distances. To reach data rates in the Gbps range, studies indicate using the W-Band (75 -110 GHz). However, in this frequency band, chromatic dispersion becomes an issue that increases the bit-error-rate. This paper presents a novel digital dispersion monitoring technique for RoF systems based on asynchronous histogram analysis. This method quantifies ...

  10. Band structure effects on the Be(0001) acoustic surface plasmon energy dispersion

    We report first-principles calculations of acoustic surface plasmons on the (0001) surface of Be, as obtained in the random-phase approximation of many-body theory. The energy dispersion of these collective excitations has been obtained along two symmetry directions. Our results show a considerable anisotropy of acoustic surface plasmons, and underline the capability of experimental measurements of these plasmons to map the electron-hole excitation spectrum of the quasi two-dimensional Shockley surface state band that is present on the Be(0001) surface. (copyright 2008 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

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

    Sorokin, Vladislav; Thomsen, Jon Juel

    2015-01-01

    associated with mid-plane stretching. A novel approach, the Method of Varying Amplitudes, is employed. This implies representing a solution in the form of a harmonic series with varying amplitudes; however, in contrast to averaging methods, the amplitudes are not required to vary slowly in space. As a result....... 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...

  12. Coherent and incoherent d band dispersions in SrVO3

    Takizawa, M.; Minohara, M.; Kumigashira, H.; Toyota, D.; Oshima, M.; Wadati, H.; Yoshida, T.; Fujimori, A.; Lippmaa, M.; Kawasaki, M.; Koinuma, H.; Sordi, G.; Rozenberg, M.

    2009-12-01

    We have performed an angle-resolved photoemission spectroscopy study of SrVO3 thin films. Utilizing thin films prepared in situ, with well-defined and atomically flat surfaces, contributions from surface states centered at -1.5eV were dramatically reduced, enabling us to study the bulklike V3d states, including the incoherent part. A clear band dispersion is observed not only in the coherent part but also in the incoherent part and the spectral weight of the incoherent part is larger within the Fermi volume. These findings are particularly significant since the description of the so-called incoherent Hubbard band in SrVO3 needs to include the nonlocal interaction between the atoms. These trends are well reproduced by dynamical mean-field theory calculations.

  13. 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.

  14. 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.

  15. 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

  16. The graphite core valence valence Auger spectrum

    Calliari, L.; Speranza, G.; Lascovich, J. C.; Santoni, A.

    2002-04-01

    The graphite core-valence-valence (CVV) Auger spectrum is analysed, within a one-particle approximation, by comparison to the X-ray excited valence band (VB) photoemission spectrum, whose structure is well understood in terms of the graphite density of states (DOS). The aim is to identify the electron states originating the components into which the CVV spectrum is resolved by double differentiation. Contributions assigned to self-folds of VB photoemission features and hence due to transitions coupling electrons from the same DOS feature, dominate the spectrum away from the middle region, while folds between different features are important in the middle region. A single particle approximation proves to be adequate to account for the low binding energy, mostly p-like, part of the spectrum. It brakes down however in the high binding energy, mainly s-like, region where spectral distortion is ascribed to a nonnegligible (?2 eV) Coulomb repulsion between final state holes of s-symmetry.

  17. 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.

  18. 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

  19. 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...... nonlinearities are revealed. It is shown that nonlinear inertia has the most substantial impact on the dispersion relation of a nonuniform beam by removing all frequency band-gaps. Explanations of the revealed effects are suggested, and validated by experiments and numerical simulation....

  20. Effect of temperature on the valency bands of HDO in water in the liquid and solid states. Effects on the analysis of heavy water using infra-red absorption

    After, a description of the technique used, a qualitative examination is made of the influence of the temperature on the νOH(3,400 cm-1) and νOD (2,500 cm-1) valence bands of HDO in the liquid state and then during the passage to the solid state. Quantitative examination with two cells of different thickness makes it possible to define the influence of temperature on the residual absorption of the pure liquid (D2O or H2O and on the valency bands (νOH and νOD respectively). It is found that a similar change occurs in the two bands but that the changes in the background are very different. During the passage from the liquid to the solid state the shape of the bands varies considerably but little change occurs in the total intensity. It has been possible to express these results in a simple form which is directly applicable to analytical problems. (authors)

  1. 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.

  2. 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

  3. Deduction of the chemical state and the electronic structure of Nd2Fe14B compound from X-ray photoelectron spectroscopy core-level and valence-band spectra

    Characterization of chemical state and electronic structure of the technologically important Nd2Fe14B compound is attractive for understanding the physical nature of its excellent magnetic properties. X-ray photoelectron spectroscopy (XPS) study of such rare-earth compound is important and also challenging due to the easy oxidation of surface and small photoelectron cross-sections of rare-earth 4f electrons and B 2p electrons, etc. Here, we reported an investigation based on XPS spectra of Nd2Fe14B compound as a function of Ar ion sputtering time. The chemical state of Fe and that of B in Nd2Fe14B compound can be clearly determined to be 0 and ?3, respectively. The Nd in Nd2Fe14B compound is found to have the chemical state of close to +3 instead of +3 as compared with the Nd in Nd2O3. In addition, by comparing the valence-band spectrum of Nd2Fe14B compound to that of the pure Fe, the contributions from Nd, Fe, and B to the valence-band structure of Nd2Fe14B compound is made more clear. The B 2p states and B 2s states are identified to be at ?11.2 eV and ?24.6 eV, respectively, which is reported for the first time. The contribution from Nd 4f states can be identified both in XPS core-level spectrum and XPS valence-band spectrum. Although Nd 4f states partially hybridize with Fe 3d states, Nd 4f states are mainly localized in Nd2Fe14B compound.

  4. 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

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

    Askari, Nasim; Mirzaie, Reza; Eslami, Esmaeil

    2015-11-01

    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.

  6. 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.

  7. Chromatic dispersion mitigation in long-haul fiber-optic communication networks by sub-band partitioning.

    Malekiha, Mahdi; Tselniker, Igor; Plant, David V

    2015-12-14

    We propose and experimentally demonstrate a novel sub-band multiplexed data architecture for chromatic dispersion (CD) mitigation. We have demonstrated 32 GBaud multi-sub-band (MSB) dual-polarization (DP) 16QAM transmission over 2400 km. Using this approach, the transmitted signal bandwidth is divided into multiple narrow-bandwidth sub-bands, each operating at a lower baud rate. Within each sub-band bandwidth, the CD frequency response can be approximated as a linear-phase band-pass filter, which can be considered as an analog delay that does not require compensation. Therefore, the resulting receiver digital signal processing (DSP) is simplified due to the removal of the CD compensation equalizer. In addition, this leads to efficient parallelization of DSP tasks by deploying multiple independent sub-band processors running at a lower clock rate. The proposed system reduces receiver computational complexity and offers 1 dB higher Kerr-nonlinearity tolerance and 2% extended transmission reach in comparison to the conventional single carrier systems. PMID:26699054

  8. The structure of the valence band of Cs2PuO2Cl4 single crystal by the XPS data and relativistic calculation results

    In this work for the first time the XPS spectra of the valency and core electrons of Cs2PuO2Cl4 single crystal containing the PuO22+ group were measured and analyzed in order to establish a correlation of the fine spectral structure with the plutonium ion oxidation state, the structure of its close environment and the nature of the chemical bond. Also the relativistic SCF Xα DV calculation of the PuO2Cl42- (D4d) cluster at RPu-O=0.171nm and RPu-Cl=0.262 nm was done. For comparison the spectra of Cs2UO2ClO4 were studied. (author)

  9. Wide-band and Air Dispersion Effecting the ABCD Algorithm of Phase-Recovery in Long-baseline Interferometry

    Mathar, R J

    2006-01-01

    Long-baseline interferometry detects fringes created by superposition of two beams of light collected by two telescopes pointing into a common direction. The external path difference generated by pointing away from the zenith is commonly compensated by adding a variable optical path length (delay) through air for one beam such that the optical path difference between the beams remains close to zero near the detector. The ABCD formula assigns a (wrapped) phase to the amplitudes A to D of an interference pattern shifted by multiples of 90 degrees in phase. We study the interplay between a wide band pass of the optics and the dispersion of the air in the compensating delay, which leads to small deviations between the ABCD phase and the reduced, monochromatic group-delay representation of the wave packets. In essence, this adds dispersion to the effects that have been discussed for evacuated interferometers (telescopes in space) before [J. Opt. Soc. Am. A 22 (2005) 2774].

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

    Sorokin, Vladislav; Thomsen, Jon Juel

    ’s method of infinite determinants [1,2], and to the method of space-harmonics [3]. As a result, a shift of band-gaps to a higher frequency range is revealed,while the width of the band-gaps appears relatively insensitive to (weak) nonlinearity. The results are validated by numerical simulation, and......Continua and structures composed of periodically repeated elements (cells) are used in many fields of science and technology. Examples of continua are composite materials, consisting of alternating volumes of substances with different properties, mechanical filters and wave guides. Examples of...... 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...

  11. 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...

  12. 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.

  13. [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

  14. 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.

  15. 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.

  16. 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

  17. 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 energysaving 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. Energysaving 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.

  18. Effects of chemical pressure on the Fermi surface and band dispersion of the electron-doped high- Tc superconductors

    Ikeda, M.; Yoshida, T.; Fujimori, A.; Kubota, M.; Ono, K.; Das, Hena; Saha-Dasgupta, T.; Unozawa, K.; Kaga, Y.; Sasagawa, T.; Takagi, H.

    2009-07-01

    We have performed angle-resolved photoemission spectroscopy measurements and first-principles electronic-structure calculations on the electron-doped high- Tc superconductors (HTSCs) Ln1.85Ce0.15CuO4 ( Ln=Nd , Sm, and Eu). The observed Fermi surface and band dispersion show such changes that with decreasing ionic size of Ln3+ (increasing chemical pressure), the curvature of the Fermi surface or -t'/t decreases, where t and t' are transfer integrals between the nearest-neighbor and next-nearest-neighbor Cu sites, respectively, explaining the apparently inconsistent behavior seen in the hole-doped HTSC La2-xSrxCuO4 under epitaxial strain. Around the node, the antiferromagnetic gap is opened with increasing chemical pressure. We propose that the nodal gap opening is possibly due to the decrease in -t'/t through the improved nesting, leading to the decrease in Tc .

  19. 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)

  20. 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) 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.

  1. Photoelectron fine structures of uppermost valence band for well-characterized ClAl-phthalocyanine ultrathin film: UPS and MAES study

    Kera, S.; Yamane, H.; Honda, H.; Fukagawa, H.; Okudaira, K. K.; Ueno, N.

    2004-09-01

    Metastable atom electron spectroscopy was used to characterize monolayer formation of chloroaluminum phthalocyanine (ClAlPc) prepared on graphite. For as-grown film, molecules form island structure of staggered doublelayers on the substrate. By annealing the film, molecules diffuse to form a uniform monolayer where all the molecules are oriented flat with Cl atom directed to the vacuum. After the confirmation of the oriented monolayer formation, high-resolution ultraviolet photoelectron spectra were measured to study effects of the molecular orientation on the energy levels. ClAlPc has an electric dipole perpendicular to the molecular plane, hence a well-defined electric dipole layer could be intentionally prepared by using the oriented monolayer. Difference of binding energies of HOMO bands between the oriented monolayer and the doublelayer was found to agree with the vacuum level shift, leading to a conclusion that the molecular energy level with respect to the substrate Fermi level is changed when the molecule is in the dipole-layer field.

  2. Change in the conversion rate for the E3-isomer sup(235m)U (76,8 eV; 1/2+ ? 7/2-) at variation of configurations of the valence band of the atomic shell

    In the framework of the relativistic Hartree-Fock-Slater method, a change of the conversion rate lambda for the E3 isomer (at the transition energy of h/2??=77 eV) with respect to the rate lambda for the normal configuration of uranium atom, (7ssup(1/2)sup(2)(6dsup(3/2))sup(1)(5fsup(5/2))sup(3), is calcUlated for 14 configurations of the valence band of the atomic shell, including considerable variations of the occupation numbers in 6d, 7s, and 5f orbits. A very strong change ?lambda/lambda1 is found to be due to variation of the occupation number for the 5f orbit (?N(5f) not equal to 0); the change amounts to about 8% per ?N(5f)=+-1, that is an order of magnitude higher than ?lambda/lambda1 due to variations of the occupation numbers for other orbits in the cases where N(5f)=const. Though the direct contribution from the 5f electrons to the conversion is very small (1 for ?N(5f) not equal to 0. A rigid correlation between the partial conversion rate and the r. m. s. radius of the orbit is obtained for 6p orbits

  3. A simulation study of the effect of the diverse valence-band offset and the electronic activity at the grain boundaries on the performance of polycrystalline Cu(In,Ga)Se2 solar cells

    The paper presents a two-dimensional simulation study of a polycrystalline Cu(In,Ga)Se2 (CIGS) solar cell with various shapes of grains inside the CIGS absorber layer. The grain boundaries (GBs) with a diverse valence-band offset (VBO) and the density of defect states (NtA) are considered so as to evaluate their effects on the performance of the CIGS cell. The numerical simulations show that a CIGS cell with column-like grains can achieve a high conversion efficiency (?), while the ? of a CIGS cell with diamond-like grains is low if the VBO at the GBs exceeds 0.4 eV. The VBO at which the ? of the CIGS cell with diamond-like grains peaks is found at 0.20-0.27 eV. A favorable VBO mainly depends on the shape of the grains, but it also depends on the NtA. The simulations of the CIGS cells in the substrate and superstrate configurations showed that their performances change if the VBO is varied. This result also implies that the configuration of the CIGS cell is important and the substrate configuration with larger grains in the space-charge region has a considerable advantage if the VBO ranges from 0 eV to 0.2 eV.

  4. Valence band electronic structure of Nd{sub 1−x}Y{sub x}MnO{sub 3} using X-ray absorption, photoemission and GGA + U calculations

    Balasubramanian, Padmanabhan, E-mail: padmanabhan@iopb.res.in [Department of Physics, Tamkang University, Tamsui 251, Taiwan (China); Institute of Physics, Bhubaneshwar 751005 (India); Nair, Harikrishnan S. [Jűlich Center for Neutron Sciences, Forschungszentrum Jűlich, Outstation at FRM II, LichtenberGstr. 1, Garching 85747 (Germany); Tsai, H.M. [Department of Physics, Tamkang University, Tamsui 251, Taiwan (China); National Synchrotron Radiation Research Center, Hsinchu 300, Taiwan (China); Bhattacharjee, S. [Department of Physics and Astronomy, Uppsala University, Box 516, 75120 Uppsala (Sweden); Liu, M.T. [Department of Physics, Tamkang University, Tamsui 251, Taiwan (China); Yadav, Ruchika [Department of Physics, Indian Institute of Science, C.V. Raman Avenue, Bangalore 560012 (India); Chiou, J.W. [Department of Applied Physics, National University of Kaohsiung, Kaohsiung 811, Taiwan (China); Lin, H.J.; Pi, T.W. [National Synchrotron Radiation Research Center, Hsinchu 300, Taiwan (China); Tsai, M.H. [Department of Physics, National Sun Yat-Sen University, Kaohsiung 804, Taiwan (China); Elizabeth, Suja [Department of Physics, Indian Institute of Science, C.V. Raman Avenue, Bangalore 560012 (India); Pao, C.W.; Wang, B.Y.; Chuang, C.H.; Pong, W.F. [Department of Physics, Tamkang University, Tamsui 251, Taiwan (China)

    2013-08-15

    Highlights: •Decrease in the occupancy of Mn 3d orbitals with doping. •Greater splitting of the e{sub g} orbitals due to the increased Jahn–Teller distortion with doping. •Decrease in O 2p–Mn 3d charge transfer character with doping. •Increase in charge transfer energy and band gap with doping. •Calculations hint a subtle change from a charge transfer to Mott–Hubbard type insulator with doping. -- Abstract: The electronic structures of Nd{sub 1−x}Y{sub x}MnO{sub 3} (x = 0–0.5) were studied using X-ray absorption near-edge structure (XANES) at the Mn L{sub 3,2}- and O K-edge along with valence-band photoemission spectroscopy (VB-PES). The systematic increase in white-line intensity of the Mn L{sub 3,2}-edge with doping, suggests a decrease in the occupancy of Mn 3d orbitals. The O K-edge XANES shows a depletion of unoccupied states above the Fermi energy. The changes in the O K-edge spectra due to doping reflects an increase in the Jahn–Teller distortion. The VB-PES shows broadening of the features associated with Mn 3d and O 2p hybridized states and the shift of these features to a slightly higher binding energy in agreement with our GGA + U calculations. The system shows a net shift of the occupied and unoccupied states away from the Fermi energy with doping. The shift in theoretical site-projected density of states of x = 0.5 composition with respect to x = 0 suggest a subtle change from a charge transfer to Mott–Hubbard type insulator.

  5. Band Structures of Plasmonic Polarons

    Caruso, Fabio; Lambert, Henry; Giustino, Feliciano

    2015-03-01

    In angle-resolved photoemission spectroscopy (ARPES), the acceleration of a photo-electron upon photon absorption may trigger shake-up excitations in the sample, leading to the emission of phonons, electron-hole pairs, and plasmons, the latter being collective charge-density fluctuations. Using state-of-the-art many-body calculations based on the `GW plus cumulant' approach, we show that electron-plasmon interactions induce plasmonic polaron bands in group IV transition metal dichalcogenide monolayers (MoS2, MoSe2, WS2, WSe2). We find that the energy vs. momentum dispersion relations of these plasmonic structures closely follow the standard valence bands, although they appear broadened and blueshifted by the plasmon energy. Based on our results we identify general criteria for observing plasmonic polaron bands in the angle-resolved photoelectron spectra of solids.

  6. Valence bands, oxygen in planes and chains, and surface changes for single crystals of M2CuO4 and MBa2Cu3O/sub x/ (M = Pr,Nd,Eu,Gd)

    X-ray photoemission results for single crystals of M2CuO4 (M = Pr,Eu,Gd), MBa2Cu3O/sub x/ (M = Nd,Gd), and CuO are sintered La/sub 1.85/Sr/sub 0.15/CuO4 and YBa2Cu3O/sub 6.9/ show valence-band spectra within 10 eV of the Fermi energy that are remarkably similar in appearance, with contributions that reflect Cu-O hybrid states and the rare-earth 4f states. For Pr2CuO4 and NdBa2Cu3O/sub x/, there are two distinct 4f features due to ligand screening in the photoemission final state. The rare-earth 5p core-level emission overlaps the O 2s emission and reveals complex 5p-4f multiplet interactions. All O 1s spectra show a dominant peak at /similarreverse arrowto/528 eV that can be resolved into features separated by /similarreverse arrowto/0.7 eV. These reflect inequivalent oxygen bonding configurations in the lattice and are associated with the planes and chains for the 1:2:3 compounds and the planes and off-planes for the 2:1:4 compounds. The lower-binding-energy feature is associated with the Cu-O chains of the 1:2:3 compounds and the Cu-O planes of the 2:1:4 compounds. In addition to the O 1s main line for the Cu-O planes there is also a weak satellite. Time dependent studies of the Cu 2p and O 1s emission indicate surface modification, dependent upon the quality of the cleave. The effects of surface changes and the presence of imperfections are discussed in the context of surface studies and surface superconductivity

  7. Interference Effects in the Valence Shell ionization of Simple Hydrocarbons

    Interference effects in the outer valence ionization cross sections have been theoretically investigated in simple hydrocarbons, and found comparable to those observed in core and inner valence ionizations. Notably short period oscillations give strong evidence of molecular orbital delocalization over the entire molecule. Also in the case of unresolved ionizations, interference patterns still survive in band ratios and convey useful information

  8. Mixed Valence Niobium

    Keating, Steven James

    1992-01-01

    The structural, crystal-chemical, and electrical properties of perovskites are reviewed, with respect to metallic phases similar to tungsten bronze. Phase diagrams are presented for the SrO-NbO-NbO_{2.5 } and SrNbO_3-KNbO _3-rm Sr_{0.5}NbO _3 ternaries, and for the SrNbO_3 -rm Sr_{0.5}NbO_3 binary. The influence of oxygen partial pressure, temperature, melting, and solid solutions affecting the perovskite phase rm Sr_{x}NbO _3 (0.75 oxidation of Nb^{4+} to Nb^{5+}) results in a lattice parameter decrease, even though it has an ionic radius similar to Ba^{2+} . A unique relationship between unit cell volume and valence is established, suggesting that the oxidation state of the NbO_6 network dictates the lattice parameters and stability of the perovskite. The resistivity variation for rm Sr_{x}NbO_3, (Ba,Sr)NbO _3, (K,Sr)NbO_3, and (rm K_{0.5}Sr_ {0.5})NbO_3 indicates metallic behavior between 298K and 77K. Resistivity increased as the Nb was oxidized from Nb^{4+} to Nb^{5+}, but metallic properties persisted to at least Nb^ {5+}/(Nb^{5+} + Nb^{4+}) = 0.5. The influence of the exchanges Sr^{2+} = Ba^{2+} and V_{rm A} + Sr ^{2+} = 2K^+ on the electrical resistivity of the perovskite suggests ordering or band structure effects which are orders of magnitude stronger than those observed in metal alloys. Magnetic susceptibility measurements indicate Pauli-paramagnetism. At low temperature (oxide superconductor was found in the Sr-Nb-O system.

  9. 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.

  10. Energy bands in graphene: Comparison between the tight-binding model and ab initio calculations

    Kogan, E.; Nazarov, V. U.; Silkin, V. M.; Kaveh, M.

    2014-04-01

    We compare the classification of the electron bands in graphene, obtained by group theory algebra in the framework of a tight-binding model (TBM), with that calculated in a density-functional-theory (DFT) framework. Identification in the DFT band structure of all eight energy bands (four valence and four conduction bands) corresponding to the TBM-derived energy bands is performed and the corresponding analysis is presented. The four occupied (three ?-like and one ?-like) and three unoccupied (two ?-like and one ?-like) bands given by the DFT closely correspond to those predicted by the TBM, both by their symmetry and their dispersion law. However, the two lowest lying at the ?-point unoccupied bands (one of them of a ?-like type and the other of a ?-like one), are not of the TBM type. According to both their symmetry and the electron density these bands are plane waves orthogonal to the TBM valence bands; dispersion of these states can be determined unambiguously up to the Brillouin zone borders. On the other hand, the fourth unoccupied band given by the TBM can be identified among those given by the DFT band calculations; it is situated rather high with respect to energy. The interaction of this band with the free-electron states is so strong that it exists only in part of the k space.

  11. Electrical properties and band structures of Pb1-x Snx Te alloys

    Both p type alloys Pb0.72Sn0.28Te and Pb0.53Sn0.47Te have been studied in the present work. The main obtained results are the following: the materials have a two-valence band structure, the first band following non-parabolic Cohen's dispersion law; at low temperatures, carriers are scattered by ionized impurities; the Coulomb potentials being screened almost completely, impurities act like neutral centers. At room temperature, scattering by acoustic modes can explain lattice mobility behavior; reversing of the thermo-power, for samples with carrier densities of about 1020 cm-3, is possibly due to inter-band scattering between both valence bands; a very simple picture of the band parameters variations as a function of alloy fraction is suggested. (author)

  12. 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

  13. Valence instabilities and inhomogeneous mixed valence in some ternary europium compounds

    Photoemission spectra and TB-LMTO-ASA band structure calculations of some mixed valency europium compounds have been studied. The band structures are compared with the band structures of the isostructural lanthanum and strontium compounds. Surprisingly a 4f density of states in the vicinity of the Fermi level is observed in inhomogeneous mixed valency EuPd3B, Eu3S4, and EuPdP. Indeed a van Hove singularity (vHS) derived from the d states of La and Pd or p states of boron or phosphorous are found in La3S4, LaPd3B and SrPdP. The valence instability in the Eu compounds is thus not necessarily due to Eu 4f states. The results also provide some ground for the assumption that inhomogeneous mixed valency is an indicator for a vHS in the conduction band. The europium compounds order anti-ferromagnetically at low temperatures, whereas La3S4 becomes superconducting at 8 K. In La3S4, the vHS coincides with the Fermi level, whereas the singularity lies below the Fermi level in SrPdP and LaPd3B. According to the van Hove scenario it must be possible to induce superconductivity via hole doping in SrPdP and LaPd3B. (orig.)

  14. Pairing effects in intermediate valence systems

    Valadares, E. C.; Troper, A.; de Menezes, O. L. T.

    1985-02-01

    We have calculated the temperature dependence of the energy gap and the critical temperature for intermediate valence systems described by a f-d band model. We consider an attractive interaction between f- and d-conduction electrons mediated by phonon exchange with formation of a hybrid d-f pair. We find that the superconducting state can be stabilized when the ratio between the f- and d-bandwidths is greater than a critical value.

  15. Electronic band structure of magnetic bilayer graphene superlattices

    Pham, C. Huy; Nguyen, T. Thuong [Theoretical and Computational Physics Department, Institute of Physics, VAST, 10 Dao Tan, Ba Dinh Distr., Hanoi 10000 (Viet Nam); SISSA/International School for Advanced Study, Via Bonomea 265, I-34136 Trieste (Italy); Nguyen, V. Lien, E-mail: nvlien@iop.vast.ac.vn [Theoretical and Computational Physics Department, Institute of Physics, VAST, 10 Dao Tan, Ba Dinh Distr., Hanoi 10000 (Viet Nam); Institute for Bio-Medical Physics, 109A Pasteur, 1st Distr., Hochiminh City (Viet Nam)

    2014-09-28

    Electronic band structure of the bilayer graphene superlattices with ?-function magnetic barriers and zero average magnetic flux is studied within the four-band continuum model, using the transfer matrix method. The periodic magnetic potential effects on the zero-energy touching point between the lowest conduction and the highest valence minibands of pristine bilayer graphene are exactly analyzed. Magnetic potential is shown also to generate the finite-energy touching points between higher minibands at the edges of Brillouin zone. The positions of these points and the related dispersions are determined in the case of symmetric potentials.

  16. Photoemission bands in systems of strongly correlated electrons

    Haas, S. [ETH-Hoenggerberg, Zurich (Switzerland). Theor. Phys.

    1997-12-31

    Recent photoemission experiments on cuprate superconductors in their normal state are analyzed in the context of models of strongly correlated electrons. The phenomenon of antiferromagnetically induced bands close to half-filling is discussed. Also, flat regions in the dispersion of the valence band related to van Hove singularities in the electronic density of states are shown to be present. The possibility of having small, pocket-like Fermi surfaces in the vicinity of half-filling is mentioned. Finally, some analogies are presented between two-dimensional cuprates and related one-dimensional materials. (orig.) 33 refs.

  17. Precise band structure and Fermi-surface calculation for YBa2Cu3O7: Importance of three-dimensional dispersion

    With the appearance of angle-resolved photoemission data allowing the identification and measurement of the Fermi surface of the high-Tc cuprate superconductors, it is important to have precise local-density calculations with which to compare. We present well-converged local-density predictions of the band structure and Fermi surface of YBa2Cu3O7, giving special attention to the position of the flat Cu-O chain-derived bands and the effect of the buckling of the Cu-O chain that is predicted by total-energy calculations and that has been inferred by an x-ray-scattering study. We emphasize the c-axis dispersion that will lead to apparent broadening of the Fermi surface in experiments interpreted in terms of a two-dimensional electronic structure

  18. Understanding core--valence--valence Auger line shapes

    Core--valence--valence (CVV) Auger spectroscopy can now be used as a local valence probe of molecular, chemisorbed and solid-state species. Analysis of Auger data has led to the discovery of localized multihole valence excitations in covalent systems, and there is evidence that these excitations may play a major role in the dissociation of large molecules and in stimulated desorption from semiconductor surfaces. The basic physics behind the CVV decay is summarized. The relative importance of factors that influence the decay amplitudes (local charge density, initial-state screening, valence nonorthogonality, and configuration mixing) and the Auger energies (independent vs coupled final-state holes) is explored

  19. 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

  20. Optical Dispersion Behavior and Band Gap Energy of Relaxor Ferroelectric 0.92Pb(Mg1/3Nb2/3)O3-0.08PbTiO3 Single Crystal

    Refractive indices and extinction coefficients of 0.92Pb(Mg1/3Nb2/3)O3-0.08PbTiO3 (PMN-0.08PT) single crystal are investigated by variable angle spectroscopic ellipsometry (VASE) at different wavelengths. The parameters relative to the energy band structure are obtained by fitting to the single-oscillator dispersion equation, and the band gap energy is also deduced from the Tauc equation. Similar to most oxygen-octahedra ferroelectrics, PMN-0.08PT has the same dispersion behavior described by the refractive-index dispersion parameters. (condensed matter: electronicstructure, electrical, magnetic, and opticalproperties)

  1. 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...

  2. Valence et relations grammaticales

    Michael Herslund

    2015-09-01

    Full Text Available Dans la thorie de la valence, telle qu'elle a d'abord t conue par Tesnire (1959, le verbe constitue le centre organisateur de la phrase. Les specifications lexicales d'un verbe donn sont traduites par ses possibilits combinatoires, c'est--dire par les membres nominaux et/ou prpositionnels avec lesquels il se combine: toute comprehnsion d'un verbe tel que envoyer, par exemple, prend son point de dpart dans le fait que ce verbe dnote une situation comportant trois participants qui sont dnots par les trois membres de phrase avec lesquels se combine ce verbe. De ce fait, la notion de valence n'offre pas seulement une faon simple de classifier les verbes d'une langue donne, mais aussi une hypothse sur la structure des phrases de la langue: si c'est le verbe qui dtermine la structure de la phrase, la thorie de la valence doit tre construite de telle sorte qu'elle permette l'laboration d'une typologie de phrases en mme temps qu'une analyse et une classification des verbes. Ce qu'il faut exiger d'une thorie de la valence, c'est done qu'elle formule une hypothse sur la structure des phrases - les schmas canoniques - c'est--dire qu'elle prdise quels types de phrase existent et quels types sont exclus par principe. On n' atteint pas ce but si on se contente de l'inventaire flou et alatoire des fonctions syntaxiques de la grammaire traditionnelle pour en faire un principe de classification des verbes: avec un tel point de dpart, on formulera en ralit l'hypothese qu'il existe des phrases comportant jusqu'a sept ou huit actants, et on se trouvera devant des lacunes distributionnelles inexplicables comme par exemple l'absence d'une fonction "attribut de l'objet indirect", lacune d'autant plus mystrieuse qu'on dit le plus souvent que l'objet indirect n'est qu'une variante prpositionnelle de l'objet direct, qui, lui, a son attribut.

  3. Dynamics of few-valence nucleon systems

    The dynamics of 2 to 8 valence nucleon systems is discussed in the framework of the shell model and of a residual delta two-body force. Characteristic behaviors of the solutions are shown to be fairly independent of the nature of the shells or of the number of nucleons. The seniority and aligned schemes are tested by projection upon the exact solutions. The problem of nuclear shapes and band crossing is discussed either from the point of view of projecting particular intrinsic states on the exact solutions or from the quadrupole moment values of excited states. The results demonstrate the importance of angular momentum alignment in the nuclear dynamics of few valence nucleon systems, the failure of determinantal approximations of the yrast line states and the existence of remarquable regularities in the spectroscopic properties

  4. Energy band gap and dispersive optical parameters in Bi1.5Zn0.92Nb1.5O6.92 pyrochlore ceramics

    The compositional and optical properties of Bi1.5Zn0.92Nb1.5O6.92 pyrochlore ceramics have been investigated by means of scanning electron microscopy (SEM) and UV-vis spectroscopy, respectively. The SEM spectroscopy revealed that the pyrochlore exhibits a very dense microstructure with single-phase appearance. The absorption spectral analysis in the sharp absorption region revealed an indirect forbidden transitions band gap of 3.30 eV. The room temperature refractive index, which was calculated from the reflectance and transmittance data, allowed the identification of the dispersion and oscillator energies, static and lattice dielectric constants and static refractive index as 26.69 and 3.37 eV, 8.92 and 15.95 and 2.98, respectively.

  5. ??????????? ? ??????????(Valency and isomorphism

    Lennart Lnngren

    2008-01-01

    Full Text Available Valency relations in a paraphrase should match those of the source expres- sion. This kind of isomorphism is investigated in the present article.In the passive sentence The plant was visited by Putin the relation between Putin and plant is the same as in the corresponding active sentence. It is not equally easy to see how isomorphism can be preserved in, for example, Who is the author of these lines?, derived from Who wrote these lines? This is achieved by introducing a new concept of basic semantic unit. Obviously, the predicate write, which is explicit in the source expression, must somehow be introduced in the semantic representation of the para- phrase. There are two ways of accounting for this "missing" predicate. It can either be extracted (computed from the words author and lines and assume the form of an implicit predicate, or the corresponding meaning can be car- ried by an agreement morpheme attached to the noun author (in the Russian paraphrase this noun is marked with the so-called agreement case. The first actant of write needs to be represented only once - through the word who - and therefore the noun author is assigned syntactic status, which means that it does not occupy a node of its own in the semantic graph.A number of further examples - not only sentences, but also phrases and words - are analysed in order to illustrate different cases of isomor- phism.

  6. 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

  7. 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

  8. From mixed valence to the Kondo lattice regime

    Many heavy fermion materials are known to cross over from the Kondo lattice regime to the mixed valence regime or vice versa as a function of pressure or doping. We study this crossover theoretically by employing the periodic Anderson model within the framework of the dynamical mean field theory. Changes occurring in the dynamics and transport across this crossover are highlighted. As the valence is decreased (increased) relative to the Kondo lattice regime, the Kondo resonance broadens significantly, while the lower (upper) Hubbard band moves closer to the Fermi level. The resistivity develops a two peak structure in the mixed valence regime: a low temperature coherence peak and a high temperature ‘Hubbard band’ peak. These two peaks merge, yielding a broad shallow maximum upon decreasing the valence further. The optical conductivity likewise exhibits an unusual absorption feature (shoulder) in the deep mid-infrared region, which grows in intensity with decreasing valence. The involvement of the Hubbard bands in dc transport and of the effective f-level in the optical conductivity are shown to be responsible for the anomalous transport properties. A two-band hybridization-gap model, which neglects incoherent effects due to many-body scattering, commonly employed to understand the optical response in these materials is shown to be inadequate, especially in the mixed valence regime. Comparison of theory with experiment carried out for (a) dc resistivities of CeRhIn5, Ce2Ni3Si5, CeFeGe3 and YbIr2Si2, (b) pressure dependent resistivity of YbInAu2 and CeCu6, and (c) optical conductivity measurements in YbIr2Si2 yields excellent agreement. (paper)

  9. Origin of the kink in the band dispersion of the ferromagnetic perovskite SrRuO3: Electron-phonon coupling

    Yang, H. F.; Liu, Z. T.; Fan, C. C.; Yao, Q.; Xiang, P.; Zhang, K. L.; Li, M. Y.; Li, H.; Liu, J. S.; Shen, D. W.; Jiang, M. H.

    2016-03-01

    Perovskite SrRuO3, a prototypical conductive ferromagnetic oxide, exhibits a kink in its band dispersion signaling the unusual electron dynamics therein. However, the origin of this kink remains elusive. By taking advantage of the combo of reactive molecular beam epitaxy and in situ angle-resolved photoemission spectroscopy, we systematically studied the evolution of the low-energy electronic structure of SrRuO3 films with thickness thinning down to a nearly two-dimensional limit in a well-controlled way. The kink structure persists even in the four-unit-cell-thick film. Moreover, through quantitative self-energy analysis, we observed the negligible thickness dependence of the binding energy of the kink, which is in sharp contrast to the downward trend of the Curie temperature with reducing the film thickness. Together with previously reported transport and Raman studies, this finding suggests that the kink of perovskite SrRuO3 should originate from the electron-phonon coupling rather than magnetic collective modes, and the in-plane phonons may play a dominant role. Considering such a kink structure of SrRuO3 is similar to those of many other correlated oxides, we suggest the possible ubiquity of the coupling of electrons to oxygen-related phonons in correlated oxides.

  10. Pressure Induced Valence Transitions in f-Electron Systems

    Temmerman, W M; Petit, L; Lueders, M; Strange, P; Szotek, Z

    2006-01-01

    A review is given of pressure induced valence transitions in f-electron systems calculated with the self-interaction corrected local spin density (SIC-LSD) approximation. These calculations show that the SIC-LSD is able to describe valence changes as a function of pressure or chemical composition. An important finding is the dual character of the f-electrons as either localized or band-like. A finite temperature generalisation is presented and applied to the study of the p-T phase diagram of the alpha to gamma phase transition in Ce.

  11. Expression of the optical constants of chalcogenide thin films using the new parameterization dispersion model

    In this paper, a new dispersion model of the optical constants of amorphous solids enabling us to perform an efficient parameterization of the spectral dependences of the optical constants of chalcogenide thin films will be presented. This dispersion model is based on mathematical modeling the density of electronic states (DOS) corresponding to both the valence and conduction bands. The imaginary part of the dielectric function is then calculated by the numerical convolution of the DOS. The real part of the dielectric function is calculated using the corresponding Kramers-Kronig (KK) relation in a suitable numerical way. Moreover, the existence of the transitions between the localized states inside the band gap and the extended states inside both the valence and conduction bands is also taken into account using the corresponding convolutions. Thus, the dispersion model presented includes the absorption corresponding to the Urbach and Tauc regions. Then the dispersion model described allows to interpret spectroellipsometric and spectrophotometric data measured for the chalcogenide thin films within the wide spectral region (200-900 nm)

  12. 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.

  13. 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

  14. Valence effects of sorption: laboratory control of valence state

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

  15. The valence of Ce in CeRu 2 and CeIr 3 thru superconductivity

    Hakimi, M.; Huber, J. G.

    1985-12-01

    A scheme is presented whereby valences for Ceof 3.9 inCeRu2 and 3.6 inCeIr3 are assigned thru superconductivity. Isostructural superconductors XRu2 and XIr3 ( X = La, CeandTh) are required. The superconducting transition temperatures ( Tc) of pseudo-binary compounds have been measured. The compositional variation of Tc going directly from the La (trivalent) to the Th (tetravalent) compound is matched by that going from the La to the Ce to the Th compound when an intermediate valence is assigned to Ce. It is argued that Ru 4d-bands and Ir 5d-bands are responsible for the superconductivity, and that valence electrons supplied by the X ions toward filling those bands determine Tc. Constant Ce valences are assumed, and account is taken for Ce 4f resonant state depression of Tcin ( X, Ce) Ir3 pseudo-binary compounds.

  16. Choice of compounds with fast core-valence transitions

    It is now well established that in a number of wide gap ionic crystals a specific intrinsic luminescence can be observed due to radiative hole transitions between the upper core band and valence band. The progress in knowledge about core-valence (CV) transitions is considered in papers. The CV transitions were first observed and interpreted in BaF2 crystals. The intrinsic luminescence due to CV transitions has a short decay time (∼1ns), a high thermal stability in all its parameters, and a relatively high yield. Because of these luminescence properties, crystals with radiative CV transitions are promising scintillators. Such scintillators are particularly important in devices with a high counting rate, for instance in emission tomography. The presence of a filled valence band above the core band in which the hole is created presents the possibility of population inversion at high excitation densities. This aspect creates new possibilities for producing optical amplification and generation. This work examines different approaches to the problem of CV transitions. A class of ionic crystals, in which the radiative transitions are most efficient, is identified. It is shown how to obtain the necessary spectral width of emission, and the possibility of controlling the decay time of the emission is discussed

  17. 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

  18. 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

  19. Modeling direct band-to-band tunneling: From bulk to quantum-confined semiconductor devices

    A rigorous framework to study direct band-to-band tunneling (BTBT) in homo- and hetero-junction semiconductor nanodevices is introduced. An interaction Hamiltonian coupling conduction and valence bands (CVBs) is derived using a multiband envelope method. A general form of the BTBT probability is then obtained from the linear response to the “CVBs interaction” that drives the system out of equilibrium. Simple expressions in terms of the one-electron spectral function are developed to compute the BTBT current in two- and three-dimensional semiconductor structures. Additionally, a two-band envelope equation based on the Flietner model of imaginary dispersion is proposed for the same purpose. In order to characterize their accuracy and differences, both approaches are compared with full-band, atomistic quantum transport simulations of Ge, InAs, and InAs-Si Esaki diodes. As another numerical application, the BTBT current in InAs-Si nanowire tunnel field-effect transistors is computed. It is found that both approaches agree with high accuracy. The first one is considerably easier to conceive and could be implemented straightforwardly in existing quantum transport tools based on the effective mass approximation to account for BTBT in nanodevices

  20. Modeling direct band-to-band tunneling: From bulk to quantum-confined semiconductor devices

    Carrillo-Nuez, H.; Ziegler, A.; Luisier, M.; Schenk, A. [Integrated Systems Laboratory ETH Zrich, Gloriastrasse 35, 8092 Zrich (Switzerland)

    2015-06-21

    A rigorous framework to study direct band-to-band tunneling (BTBT) in homo- and hetero-junction semiconductor nanodevices is introduced. An interaction Hamiltonian coupling conduction and valence bands (CVBs) is derived using a multiband envelope method. A general form of the BTBT probability is then obtained from the linear response to the CVBs interaction that drives the system out of equilibrium. Simple expressions in terms of the one-electron spectral function are developed to compute the BTBT current in two- and three-dimensional semiconductor structures. Additionally, a two-band envelope equation based on the Flietner model of imaginary dispersion is proposed for the same purpose. In order to characterize their accuracy and differences, both approaches are compared with full-band, atomistic quantum transport simulations of Ge, InAs, and InAs-Si Esaki diodes. As another numerical application, the BTBT current in InAs-Si nanowire tunnel field-effect transistors is computed. It is found that both approaches agree with high accuracy. The first one is considerably easier to conceive and could be implemented straightforwardly in existing quantum transport tools based on the effective mass approximation to account for BTBT in nanodevices.

  1. Magnetic excitations in intermediate valence semiconductors with singlet ground state

    The explanation of the origin inelastic peaks in magnetic neutron scattering spectra of the mixed-valent semiconductor SmB6 is proposed. It is shown that the excitonic theory of intermediate valence state not only gives the value of the peak frequency but also explains the unusual angular dependence of intensity of inelastic magnetic scattering and describes the dispersion of magnetic excitations in good agreement with experiment

  2. Valency Configuration of Transition Metal Impurities in ZnO

    Petit, L; Svane, A; Temmerman, W M; Szotek, Z; Janotti, A

    2006-01-01

    We use the self-interaction corrected local spin-density approximation to investigate the ground state valency configuration of transition metal (TM = Mn, Co) impurities in n- and p-type ZnO. We find that in pure Zn1-xTMxO, the localized TM2+ configuration is energetically favored over the itinerant d-electron configuration of the local spin density (LSD) picture. Our calculations indicate furthermore that the (+/0) donor level is situated in the ZnO gap. Consequently, for n-type conditions, with the Fermi energy eF close to the conduction band minimum, TM remains in the 2+ charge state, while for p-type conditions, with eF close to the valence band maximum, the 3+ charge state is energetically preferred. In the latter scenario, modeled here by co-doping with N, the additional delocalized d-electron charge transfers into the entire states at the top of the valence band, and hole carriers will only exist, if the N concentration exceeds the TM impurity concentration.

  3. Insight into the band structure engineering of single-layer SnS2 with in-plane biaxial strain.

    Zhou, Wei; Umezawa, Naoto

    2016-03-01

    The effects of in-plane biaxial strain on the electronic structure of a photofunctional material, single-layer SnS2, were systematically investigated using hybrid density functional calculations. The bonding diagram for the band gap was firstly proposed based on the crystal orbital overlap population analysis. The conduction band-edge of single-layer SnS2 is determined by the anti-bonding interaction between Sn-5s and S-3p orbitals, while the valence band-edge comes from the anti-bonding between the neighboring S atoms. It is found that the compressive strain not only decreases the indirect band gap of single-layer SnS2, but also effectively promotes the band-edges of the conduction band to realize the overall water splitting. Besides, the dispersion of the valence band of single-layer SnS2 becomes weaker with increasing tensile strain which is beneficial for the photo-excitation through direct transitions. PMID:26912413

  4. 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 diffusion measurements on proteins. It is concluded that the proteins discussed here are somewhat asymmetric and also hydrated. PMID:19873314

  5. 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)

  6. SmB$_6$: Topological insulator or semiconductor with valence-fluctuation induced hopping transport?

    Batko, I.; Batkova, M.

    2007-01-01

    We advert to the fact that presence of valence fluctuations (VFs) in semiconductors with in-gap impurity bands unconditionally leads to dynamical changes (fluctuations) of energies of localized impurity states. We provide arguments that in the impurity subnetwork consisting of centers having energy levels fluctuating around the Fermi energy there exist favorable conditions for hops from occupied states to empty states of less energy. Consequently, we propose original valence-fluctuation induc...

  7. Calculation of valence electron momentum densities using the projector augmented-wave method

    Makkonen, I.; M. Hakala; Puska, M. J.

    2004-01-01

    We present valence electron Compton profiles calculated within the density-functional theory using the all-electron full-potential projector augmented-wave method (PAW). Our results for covalent (Si), metallic (Li, Al) and hydrogen-bonded ((H_2O)_2) systems agree well with experiments and computational results obtained with other band-structure and basis set schemes. The PAW basis set describes the high-momentum Fourier components of the valence wave functions accurately when compared with ot...

  8. Comparison of the electronic band structures of LiCaAlF6 and LiSrAlF6 ultraviolet laser host media from ab initio calculations

    Viet Luong, Mui; Cadatal-Raduban, Marilou; Empizo, Melvin John F.; Arita, Ren; Minami, Yuki; Shimizu, Toshihiko; Sarukura, Nobuhiko; Azechi, Hiroshi; Pham, Minh Hong; Nguyen, Hung Dai; Kawazoe, Yoshiyuki

    2015-12-01

    We report the electronic structures and density of states (DOS) of perfect LiCAF and LiSAF crystals calculated from density functional theory (DFT) with local density approximation (LDA) using optimized lattice constants. DOS calculations reveal that the valence band is mainly derived from F 2p, thereby resulting to a very narrow valence band manifold. Meanwhile, the conduction band is mainly derived from Ca 4s or Sr 5s resulting to Sr having a broader band dispersion compared to Ca. Both fluoride compounds have indirect band gaps with LiCAF having a band gap of 8.02 eV and LiSAF a band gap of 7.92 eV. This is, to the best of our knowledge, the first report on the electronic structure of LiSAF calculated using DFT with LDA. Our results suggest that when doped with Ce3+, the shorter 5d-conduction band distance in Ce:LiSAF combined with the difficulty of growing high-purity crystals lead to the more pronounced excited state absorption (ESA) and solarization effect experimentally observed in Ce:LiSAF, limiting its potential as a laser material compared with Ce:LiCAF.

  9. 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.

  10. 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.

  11. 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.

  12. The magneto-optical properties of semiconductors and the band structure of gallium nitride

    This thesis has applied magneto-optical techniques to enable a better understanding of the band structure of gallium nitride, particularly the complex behaviour expected as a result of strong valence band mixing. Effective hole masses are deduced from free excitonic-like transitions observed in magneto-reflectivity, to give a heavy A hole mass of 1.3 mo and the first experimental suggestion of a light B band mass. From the Landau-level-like transitions, once the phonon correction to the electron dispersion is considered, the deduced A valence band dispersion confirms the heavy mass, but also shows a large non-parabolicity. The effect of strain on the valence band is seen through different hole contributions to the g factor in the donor-bound exciton luminescence from heteroepitaxial compared with homoepitaxial material. Not only are the g-factors sensitive to strain, but they also are sensitive to the state of binding, being very different for the B 1s and 2s excitonic states. Despite this, in lower dimensional structures the observation of an enhanced g-factor suggests a re-ordered valence band in GaN/AlxGa1-xN quantum wells with respect to GaN epilayers, caused by a reversal of the states in the strained AlxGa1-xN barriers. The role of spontaneous and piezoelectric polarisation was found to be important in both quantitatively understanding the increased exciton binding energy with the reduction of the dimensionality in the wells, and observing a resonant phenomenon from an undoped GaN/AlxGa1-xN single heterojunction. The oscillating peak intensity was understood in terms of the changing screening efficiency of the two-dimensional electron gas. Finally, many-body effects within an electron-hole plasma in lnxAlyGa1-x-yAs quantum wells have been explored to study the effects of mass renormalisation at carrier densities typically present in laser devices. A peak in the mass renormalisation confirms the importance of excitonic correlations in the excited plasma. (author)

  13. Ab initio many-body effects in TiSe2: A possible excitonic insulator scenario from GW band-shape renormalization

    Cazzaniga, M.; Cercellier, H.; Holzmann, M.; Monney, C.; Aebi, P.; Onida, G.; Olevano, V.

    2012-05-01

    We present both theoretical ab-initio results within the Hedin's GW approximation and experimental angle-resolved photoemission and scanning tunneling spectroscopy measurements on TiSe2. With respect to the density-functional Kohn-Sham metallic picture, the many-body GW self-energy leads to a ?0.2-eV band-gap insulator consistent with our STS spectra at 5 K. The highest valence and the lowest conduction bands are strongly renormalized, with a loss of k2 parabolic dispersion toward a k4 shape. In particular, GW moves the top of valence moved toward a circle of points away from ?, arising in a Mexican hat shape commonly associated with an excitonic insulator. Our calculations are in good agreement with experiment.

  14. Valence of the elemental transition metals

    We propose that the recently introduced bonding valence is the appropriate valence for describing the gross energetics of the elemental transition metals. In support of this proposal, we show that the trends in the experimental cohesive energies, surface energies and melting points of the noble and transition metals are simple linear functions of the bonding valence. The trends in the cohesive energies of the elemental transition metals are given by 2.45ZB - 3.47 eV, where ZB is the bonding valence. Copyright (2000) CSIRO Australia

  15. 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

  16. 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 ?a between the lattice parameters of SmS and BS. (author)

  17. Calculation of Confined Phonon Spectrum in Narrow Silicon Nanowires using the Valence Force Field Method

    Karamitaheri, Hossein; Neophytou, Neophytos; Taheri, Mohsen Karami; Faez, Rahim; Kosina, Hans

    2013-01-01

    We study the effect of confinement on the phonon properties of ultra-narrow silicon nanowires of side sizes of 1-10nm . We use the modified valence force field method to compute the phononic dispersion, and extract the density of states, the transmission function, the sound velocity, the ballistic thermal conductance and boundary scattering-limited diffusive thermal conductivity. We find that the phononic dispersion and the ballistic thermal conductance are functions of the geometrical featur...

  18. Electronic polaron effects in mixed valence and heavy fermion materials

    It is shown that the Coulomb interaction between line-integral electrons and broad band electrons has a profound influence on the dynamical properties of an line-integral hole in mixed valence and heavy fermion materials. At zero temperature the dynamics of the screening process contains an infrared divergence. The broadening of this divergence by temperature causes the motion of the line-integral electrons to crossover from wave propagation to diffusion. This mechanisms explains the observed dual nature of the line-integral electrons, namely that at low temperatures they behave like a Fermi liquid, while at high temperatures they evolve into a localized magnetic moments

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

    Reshak, A. H.; Azam, Sikander

    2014-08-01

    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.

  20. Anisotropy of the confined hole states in a (311)A AlAs/GaAs/AlAs quantum-well system: Evidence for a camel's-back band structure

    Hayden, R. K.; Valadares, E. C.; Henini, M.; Eaves, L.; Maude, D. K.; Portal, J. C.

    1992-12-01

    Magnetic fields applied parallel to the layer interfaces are used to examine the in-plane energy-band dispersion and anisotropy of the quantum-well states of a double-barrier AlAs/GaAs/AlAs resonant-tunneling diode grown on a (311)A-oriented substrate. The measurements reveal biaxial anisotropy in several of the subbands, some of which have a ``camel's-back''-shaped structure. These features are confirmed by a six-component envelope-function calculation of the subbands of a (311) valence-band quantum well.

  1. Attosecond time-resolved photoelectron dispersion and photoemission time delays.

    Liao, Q; Thumm, U

    2014-01-17

    We compute spectrograms and relative time delays for laser-assisted photoemission by single attosecond extreme ultraviolet pulses from valence band (VB) and 2p core levels (CLs) of a Mg(0001) surface within a quantum-mechanical model. Comparing the time-dependent dispersion of photoelectron (PE) wave packets for VB and CL emission, we find striking differences in their dependence on the (i) electron mean free path (MFP) in the solid, (ii) screening of the streaking laser field, and (iii) chirp of the attosecond pulse. The relative photoemission delay between VB and 2p PEs is shown to be sensitive to the electron MFP and screening of the streaking laser field inside the solid. Our model is able to reproduce a recent attosecond-streaking experiment [S. Neppl et al., Phys. Rev. Lett. 109, 087401 (2012)], which reveals no relative streaking time delay between VB and 2p PEs. PMID:24484011

  2. 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.)

  3. 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

  4. Energy band gap and dispersive optical parameters in Bi{sub 1.5}Zn{sub 0.92}Nb{sub 1.5}O{sub 6.92} pyrochlore ceramics

    Qasrawi, A.F., E-mail: atef_qasrawi@atilim.edu.t [Group of Physics, Faculty of Engineering, Atilim University, 06836 Ankara (Turkey); Department of Physics, Arab-American University, Jenin, West Bank (Palestinian Territory, Occupied); Mergen, A. [Metallurgical and Materials Engineering Dept., Marmara University, 34722 Istanbul (Turkey)

    2010-04-30

    The compositional and optical properties of Bi{sub 1.5}Zn{sub 0.92}Nb{sub 1.5}O{sub 6.92} pyrochlore ceramics have been investigated by means of scanning electron microscopy (SEM) and UV-vis spectroscopy, respectively. The SEM spectroscopy revealed that the pyrochlore exhibits a very dense microstructure with single-phase appearance. The absorption spectral analysis in the sharp absorption region revealed an indirect forbidden transitions band gap of 3.30 eV. The room temperature refractive index, which was calculated from the reflectance and transmittance data, allowed the identification of the dispersion and oscillator energies, static and lattice dielectric constants and static refractive index as 26.69 and 3.37 eV, 8.92 and 15.95 and 2.98, respectively.

  5. 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.)

  6. 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 Schrdinger 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 Schrdinge

  7. 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.

  8. Electronic band structure of CdF2

    Energy distribution curves (EDC) of electrons photoemitted (hν1 = 21.22 eV and hν2 = 40.8 eV) from the valence band (F-2p) and the Cd 4d band of a CdF2 crystal are measured and the valence and conduction band structures are calculated using the local empirical pseudopotential method (EPM). Comparison of the measured and calculated data show that the three main maxima measured in the valence band correspond well to the maxima in X5, L3, and X5 obtained in the calculated histogram of the valence band density of states. The influence of the final-state structure on the position of peaks in the valence band is not observed on EDCs obtained for both, hν1 and hν2 photoemission exciting energies. For Cd 4d band the wide splitting of 1.46 eV is obtained only for hν1 = 21.22 eV while it is not obtained on EDC for hν2 = 40.8 eV. This Cd 4d band splitting may be caused by the influence of the final density-of-states maximum obtained in conduction band in X1-point. The results obtained are compared with reflectivity data available in the literature. (author)

  9. 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

  10. Fourier-transform scanning tunnelling spectroscopy: the possibility to obtain constant-energy maps and band dispersion using a local measurement

    We present here an overview of the Fourier-transform scanning tunnelling spectroscopy technique (FT-STS). This technique allows one to probe the electronic properties of a two-dimensional system by analysing the standing waves formed in the vicinity of defects. We review both the experimental and theoretical aspects of this approach, basing our analysis on some of our previous results, as well as on other results described in the literature. We explain how the topology of the constant-energy maps can be deduced from the FT of dI/dV map images which exhibit standing waves patterns. We show that not only the position of the features observed in the FT maps but also their shape can be explained using different theoretical models of different levels of approximation. Thus, starting with the classical and well known expression of the Lindhard susceptibility which describes the screening of electron in a free electron gas, we show that from the momentum dependence of the susceptibility we can deduce the topology of the constant-energy maps in a joint-density-of-states approximation (JDOS). We describe how some of the specific features predicted by the JDOS are (or are not) observed experimentally in the FT maps. The role of the phase factors which are neglected in the rough JDOS approximation is described using the stationary-phase conditions. We present also the technique of the T-matrix approximation, which accurately takes into account these phase factors. This technique has been successfully applied to normal metals, as well as to systems with more complicated constant-energy contours. We present results recently obtained on graphene systems which demonstrate the power of this technique, and the usefulness of local measurements for determining the band structure, the map of the Fermi energy and the constant-energy maps.

  11. 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...

  12. 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...

  13. Device for the optimal coupling of light to an intermediate band solar cell made from auantum dots

    Luque López, Antonio; Martí Vega, Antonio; Briones Fernández-Pola, Fernando; Postigo, Pablo Aitor

    2008-01-01

    The invention relates to a device for coupling light to an intermediate band solar cell (8) made from quantum dots, which also concentrates the light. The energy of the light emitting the luminescent material (2) is selected such as to produce transitions between the valence band and the conduction band of the cell. The pigments of the luminescent material (6) are selected such that the emitted photons produce transitions from the valence band to the intermediate band and from the intermediat...

  14. 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

  15. Low temperature fluorescence, valence state and elastic anomalies of samarium phosphate glasses

    To examine their valence state, the fluorescence of samarium phosphate glasses between 10 and 300 K has been measured. The spectra do not slow any obvious sign of divalent samarium ions, only trivalent samarium ion fluorescence being observed. Room temperature absorption spectra of these glasses also evidence only the absorption bands of trivalent samarium. Hence the anomalous elastic behaviour under pressure in these glasses would not seem to be due to pressure induced changes in an intermediate valence state of samarium ions, as previously inferred. (orig.)

  16. Superdeformed band in 130Ce

    An open-quotes identicalclose quotes superdeformed (SD) band has been discovered in the nucleus 130Ce. This band has transition energies which are identical to the half-way points between the energies in the yrast SD band of 131Ce to a mean degeneracy of 0.4%. The discovery of this band completes the chain of SD Ce isotopes from 129Ce to 133Ce. However, at 0.5% of the reaction channel, it is populated with an intensity which is an order of magnitude smaller than neighboring SD bands. The valence neutron configuration is assigned as ν61 with a hole in either the [523]7/2- or [411]1/2+ Nilsson orbitals. copyright 1996 The American Physical Society

  17. 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.

  18. Band widening in graphite

    Heske, C. [Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Treusch, R.; Himpsel, F.J. [Department of Physics, University of Wisconsin-Madison, Madison, Wisconsin 53706 (United States); Kakar, S. [Department of Applied Science, University of California at Davis/Livermore, Livermore, California 94550 (United States); Terminello, L.J. [Lawrence Livermore National Laboratory, Livermore, California 94550 (United States); Weyer, H.J. [Swiss Light Source, Paul-Scherrer Institute, Villigen PSI (Switzerland); Shirley, E.L. [National Institute of Standards and Technology, Optical Technology Division, Gaithersburg, Maryland 20899 (United States)

    1999-02-01

    The valence band width of graphite is determined with high accuracy by imaging the momentum distribution of photoelectrons for various binding energies. Compared to local-density-functional theory, the experimental band width (22.0 eV) is stretched by about 11{percent}. Quasiparticle calculations, which properly describe electron interaction effects on the excited states of a solid, give a width of 21.8 eV, in agreement with the experiment within the experimental and theoretical relative uncertainty of about 1{percent}. The results demonstrate the importance of including final-state and associated many-body effects into the theoretical description of the electronic structure of solids. {copyright} {ital 1999} {ital The American Physical Society}

  19. 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

  20. Symmetry of valence states of Heusler compounds explored by linear dichroism in hard-x-ray photoelectron spectroscopy.

    Ouardi, Siham; Fecher, Gerhard H; Kozina, Xeniya; Stryganyuk, Gregory; Balke, Benjamin; Felser, Claudia; Ikenaga, Eiji; Sugiyama, Takeharu; Kawamura, Naomi; Suzuki, Motohiro; Kobayashi, Keisuke

    2011-07-15

    This study reports on the linear dichroism in angular-resolved photoemission from the valence band of the Heusler compounds NiTi0.9Sc0.1Sn and NiMnSb. High-resolution photoelectron spectroscopy was performed with an excitation energy of hν = 7.938  keV. The linear polarization of the photons was changed using an in-vacuum diamond phase retarder. The valence band spectra exhibit the typical structure expected from first-principles calculations of the electronic structure of these compounds. Noticeable linear dichroism is found in the valence band of both materials, and this allows for a symmetry analysis of the contributing states. The differences in the spectra are found to be caused by symmetry-dependent angular asymmetry parameters, and these occur even in polycrystalline samples without preferential crystallographic orientation. PMID:21838382

  1. Valency of Yb in PbS and PbTe determined by XPS

    X-ray photoelectron spectroscopy experiments on PbTe:Yb, PbS:Yb, PbTe, and PbS crystals have been performed using the monochromatized Al Kα radiation. The valence band spectrum of PbTe:Yb exhibits one set of peaks associated with divalent Yb initial states, but two sets associated with divalent and trivalent Yb are observed for PbS:Yb. The valency of Yb in PbTe:Yb is 2 (within an accuracy of the experiment) but in PbS:Yb the mixed valency of Yb is seen. These conclusions are confirmed by an analysis of Yb 4d spectra in PbTe:Yb and PbS:Yb. (author)

  2. Subliminal Affect Valence Words Change Conscious Mood Potency but Not Valence: Is This Evidence for Unconscious Valence Affect?

    Michael Snodgrass

    2012-10-01

    Full Text Available Whether or not affect can be unconscious remains controversial. Research claiming to demonstrate unconscious affect fails to establish clearly unconscious stimulus conditions. The few investigations that have established unconscious conditions fail to rule out conscious affect changes. We report two studies in which unconscious stimulus conditions were met and conscious mood changes measured. The subliminal stimuli were positive and negative affect words presented at the objective detection threshold; conscious mood changes were measured with standard manikin valence, potency, and arousal scales. We found and replicated that unconscious emotional stimuli produced conscious mood changes on the potency scale but not on the valence scale. Were positive and negative affects aroused unconsciously, but reflected consciously in potency changes? Or were the valence words unconscious cognitive causes of conscious mood changes being activated without unconscious affect? A thought experiment is offered as a way to resolve this dilemma.

  3. Band offsets in transition-metal oxide heterostructures

    We measured valence band offsets in Ta2O5–WO3, Ta2O5–Nb2O5 and WO3–Nb2O5 heterostructure couples by in situ x-ray photoelectron spectroscopy, immediately following the bi-layer growth in ultra-high vacuum. Conduction band offsets were estimated using the measured valence band offsets in conjunction with the literature values for the respective band gaps. The offsets between Ta2O5 and WO3 and between Ta2O5 and Nb2O5 layers were strongly asymmetric, with 0.8–1.1 eV (0.1–0.2 eV) barriers for the conduction (valence) bands, depending on the particular couple and the stacking sequence. Such asymmetry can be very useful in switching devices. (paper)

  4. Neuroanatomical correlates of categorizing emotional valence.

    Beatty, Erin L; Vartanian, Oshin; Muller-Gass, Alexandra; Robertson, John A; Mandel, David R; Stergiopoulos, Stergios

    2014-06-11

    Categorization is fundamental to cognition, and evidence suggests that categorizing emotional stimuli holds a privileged position in human information processing. According to theories on embodied emotion, the subjective emotional feeling elicited by a stimulus plays a causal role in its categorization. Using functional MRI, we tested the hypothesis that categorizing emotional stimuli in terms of valence would activate structures involved in valence-specific experience of emotion. On each trial, two pictures from the International Affective Picture System were presented successively. Upon viewing the second picture, participants categorized it as belonging to the same valence category as or a different valence category from the first picture. Categorization activated an exclusively left-lateralized set of regions implicated in taxonomic categorization (i.e. judging whether two items are of the same kind) including the middle temporal gyrus and precuneus, as well as the posterior cingulate cortex. Critically, for negative pictures categorization activated structures that underlie the experience of negative emotions (anterior insula, left orbitofrontal cortex), whereas for positive pictures categorization activated structures that underlie the experience of positive emotions (dorsomedial and ventromedial prefrontal cortex). Consistent with predictions derived from theories on embodied emotion, these results suggest that experience of emotion contributes to categorizing emotional valence. PMID:24922349

  5. Mixed valency in cerium oxide crystallographic phases: Determination of valence of the different cerium sites by the bond valence method

    Shoko, E.; Smith, M. F.; McKenzie, Ross H.

    2008-01-01

    We have applied the bond valence method to cerium oxides to determine the oxidation states of the Ce ion at the various site symmetries of the crystals. The crystals studied include cerium dioxide and the two sesquioxides along with some selected intermediate phases which are crystallographically well characterized. Our results indicate that cerium dioxide has a mixed-valence ground state with an f-electron population on the Ce site of 0.27 while both the A- and C-sesquioxides have a nearly p...

  6. 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)

  7. Molybdenum Valence in Basaltic Silicate Melts

    Danielson, L. R.; Righter, K.; Newville, M.; Sutton, S.; Pando, K.

    2010-01-01

    The moderately siderophile element molybdenum has been used as an indicator in planetary differentiation processes, and is particularly relevant to core formation [for example, 1-6]. However, models that apply experimental data to an equilibrium differentiation scenario infer the oxidation state of molybdenum from solubility data or from multivariable coefficients from metal-silicate partitioning data [1,3,7]. Partitioning behavior of molybdenum, a multivalent element with a transition near the J02 of interest for core formation (IW-2) will be sensitive to changes in JO2 of the system and silicate melt structure. In a silicate melt, Mo can occur in either 4+ or 6+ valence state, and Mo6+ can be either octahedrally or tetrahedrally coordinated. Here we present first XANES measurements of Mo valence in basaltic run products at a range of P, T, and JO2 and further quantify the valence transition of Mo.

  8. The band structures of superlattices (Ge2)1/(GaAs)m(110) with m=1-20

    The electronic band structures of superlattices (Ge2)1/(GaAs)m(110) with m=1-20 were calculated by using the renormalization technique in a tight-binding frame. The results show that the valence band top and the conduction band bottom of the superlattices (Ge2)1/(GaAs)m(110) are not at the same point in the Brillouin zone and the electronic states at the bottom of the conduction band display distinct 2-dimensional character. For the monolayer superlattice (Ge2)1/(GaAs)1 both the indirect and direct forbidden bands are very small. As the number of the GaAs layers increases the electronic states at the bottom of the conduction bands transit from 3-dimensional character to 2-dimensional character gradually and the degrees of the transitions are different for each point in the Brillouin zone. The transverse energy dispersion of the lowest conduction band remains unchanged when the number of GaAs layers m increases beyond 10. (author). 9 refs, 8 figs, 4 tabs

  9. Variable valency and yttrium ceramics ESR study

    Formulae for spin susceptibility, ESR line width and shift of resonance frequency of paramagnetic ions in a state with variable valency are derived. Agreement between temperature dependences of theoretic and experimental parameters of ESR spectra of nonsuperconducting YBa2Cu3O7 ceramic phases is ascertained. An assumption is made thta with the growth of oxygen index in YBa2Cu3Ox from 6.1, copper ion valency drops in Cu1 position and for superconducting phases of this ceramic it acquires 2Cu3Ox samples

  10. 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

  11. 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)...

  12. New dispersion model of the optical constants of the diamond like carbon films

    In this paper a new dispersion model of the optical constants of amorphous solids enabled us to perform an efficient parameterization of the optical constants of diamond like carbon thin films. The model was based on the mathematical modeling of the density of electronic states corresponding to both the valence and conduction bands. Moreover, the existence of the σ and π electronic states was taken into account, i.e. two valence and two conduction bands were supposed. The imaginary and real parts of the dielectric function were then calculated by the numerical convolution of the density of electronic states and using a corresponding Kramers-Kronig relation, respectively. According to the model the density of electronic states as well as the optical constants were calculated from ellipsometric measurements in the range 240-830 nm and estimated even outside this range. From the parameters of the model we evaluated also the ratio of π-to-σ electrons and consequently the sp3-to-sp2 ratio using a known hydrogen atomic fraction. The optical constants of diamond like carbon films with addition of SiOx were determined and compared with diamond like carbon too (Authors)

  13. Band-mixing-mediated Andreev reflection of semiconductor holes

    Futterer, David; Governale, Michele; Zuelicke, Ulrich; König, Jürgen

    2011-01-01

    We have investigated Andreev-reflection processes occurring at a clean interface between a $p$-type semiconductor and a conventional superconductor. Our calculations are performed within a generalized Bogoliubov-de Gennes formalism where the details of the semiconductor band structure are described by a $6\\times 6$ Kane model. It is found that Andreev reflection of light-hole and heavy-hole valence-band carriers is generally possible and that the two valence-band hole types can be converted i...

  14. Thermoelectric, band structure, chemical bonding and dispersion of optical constants of new metal chalcogenides Ba{sub 4}CuGa{sub 5}Q{sub 12} (Q=S, Se)

    Reshak, A.H. [New Technologies Research Center, University of West Bohemia, Univerzitni 8, 306 14 Pilsen (Czech Republic); Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis, 01007 Kangar, Perlis (Malaysia); Azam, Sikander, E-mail: sikander.physicst@gmail.com [New Technologies Research Center, University of West Bohemia, Univerzitni 8, 306 14 Pilsen (Czech Republic)

    2014-08-01

    The electronic structure and dispersion of optical constants of the Ba{sub 4}CuGa{sub 5}S{sub 12} and Ba{sub 4}CuGa{sub 5}Se{sub 12} 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 EngelVosko 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 Ba{sub 4}CuGa{sub 5}Se{sub 12} than Ba{sub 4}CuGa{sub 5}S{sub 12}. Fermi surface of Ba{sub 4}CuGa{sub 5}S{sub 12} consists of an electronic sheet only because there is no empty region while Ba{sub 4}CuGa{sub 5}Se{sub 12} 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 Ba{sub 4}CuGa{sub 5}S{sub 12} (Ba{sub 4}CuGa{sub 5}Se{sub 12}) 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.

  15. Electronic band structure of zinc blende CdSe and rock salt PbSe semiconductors with silicene-type honeycomb geometry

    Delerue, Christophe; Vanmaekelbergh, D.

    2015-09-01

    We report on the electronic band structure of 2D CdSe and PbSe semiconductors that have a silicene-type honeycomb geometry. Atomistic tight-binding calculations are performed on several model systems that bear a strong resemblance to the silicene-type honeycomb structures that were recently obtained by nanocrystal self-assembly. The calculated band structures are compared both to those of 2D quantum wells and graphene-type honeycomb structures. It is found that in silicene type CdSe honeycomb structures, the lowest electron conduction bands (derived from S-type nanocrystal wave functions) form a Dirac-type dispersion, very similar as in graphene. The P-type bands are usually more complex. However, when the hybridization between S- and P-type bands increases, a second Dirac cone and a genuine non-trivial flat band is observed, similar as in the case of graphene-type honeycomb structures of CdSe. There is a strong non-trivial gap between the first and second valence band, hosting the quantum spin Hall effect. Silicene-type PbSe structures show Dirac features in their bands, which however can be clouded due to the multi-valley character of PbSe.

  16. Optoelectronic properties of InAlN/GaN distributed bragg reflector heterostructure examined by valence electron energy loss spectroscopy.

    Eljarrat, A; Estrad, S; Ga?evi?, Z; Fernndez-Garrido, S; Calleja, E; Magn, C; Peir, F

    2012-10-01

    High-resolution monochromated electron energy loss spectroscopy (EELS) at subnanometric spatial resolution and Kronig analysis of the Valence-EELS data, allowing band gap energy to be measured and an insight on the polytypism of the GaN layers. PMID:23058502

  17. A study of the valence shell photoionisation dynamics of pyrimidine and pyrazine

    Graphical abstract: The complete valence shell photoelectron spectra of pyrimidine and pyrazine have been recorded with synchrotron radiation and interpreted with the aid of vertical ionisation energies and relative spectral intensities calculated using time-dependent density functional theory. Highlights: ? Valence shell photoelectron spectra of pyrimidine and pyrazine have been recorded. ? Many-body effects are important. ? Photoionisation dynamics are affected by shape resonances. ? Theoretical predictions for single-hole ionic states are satisfactory. - Abstract: The complete valence shell photoelectron spectra of pyrimidine and pyrazine have been recorded with synchrotron radiation and the observed structure has been interpreted with the aid of vertical ionisation energies and relative spectral intensities calculated using time-dependent density functional theory. The theoretical predictions for the single-hole ionic states due to outer valence shell ionisation agree satisfactorily with the experimental results. Ionisation from the inner valence orbitals is strongly influenced by many-body effects and the intensity associated with a particular orbital is spread amongst numerous satellites. Photoelectron angular distributions and partial cross sections have been determined both experimentally and theoretically, and demonstrate that shape resonances affect the valence shell photoionisation dynamics. In addition to shape resonances occurring a few eV above the ionisation threshold, the calculations indicate that many of the orbitals are influenced by shape resonant processes at much higher energies. Some of these higher energy resonances have been confirmed through a comparison between the relevant theoretical and experimental photoelectron asymmetry parameters. The spectral behaviour of asymmetry parameters associated with ?-orbitals has been shown to differ from that of asymmetry parameters associated with ?-orbitals. These differences provide a means of distinguishing between the two types of orbitals even in heavily congested regions of the photoelectron spectrum suffering from band overlap.

  18. 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.

  19. Photoswitchable stable charge-distributed states in a new cobalt complex exhibiting photo-induced valence tautomerism.

    Slota, Michael; Blankenhorn, Marian; Heintze, Eric; Vu, Minh; Hübner, Ralph; Bogani, Lapo

    2015-01-01

    We report the synthesis and magnetic and photomagnetic behaviour of a novel valence tautomeric cobalt complex, [Co(3,5-dbbq)2(μ-bpym)] (1) (3,5-dbbq = 3,5-di-tert-butyl-1,2-benzoquinone and μ-bpym = 2,2'-bipyrimidine). The synthesis is performed by reacting Co2(CO)8 and μ-bpym in the presence of the ligand 3,5-dbbq in a mixed solvent under inert atmosphere. The magnetic behavior clearly shows the presence of electron transfer from the catecholate ligand to the cobalt center, producing valence tautomers of [Co(II)(SQ)2] with a transition temperature (T1/2) of 215 K. Photomagnetic studies, performed via both SQUID magnetometry and X-band electron paramagnetic resonance, show the clear presence of photoinduced valence tautomerism, at temperatures considerably higher than previous systems. A metastable charge distribution is observed, strengthening previous investigations on the character of mixed valence ligands. Entropy-driven valence tautomeric interconversion is observed, and drives the transition to the most stable charge distribution. The complex has the ability to coordinate and can be used as a photoswitchable building block, with the photomagnetic characterisation evidencing a metastable state lifetime of the photo-induced valence tautomeric process of ca. 2.9 × 10(4) s below 20 K. The observed yields are higher than ones in similar systems, showing that tiny changes in the molecular structures may have a huge impact. PMID:26470791

  20. Intermediate valence behaviour under pressure: how precisely can we probe it by means of resonant inelastic x-ray emission?

    Rare earths and their compounds show many interesting physical phenomena caused by the complex electronic structure related to f electrons. External pressure can affect the hybridization between 5d band electrons and the more atomic-like 4f ones, giving rise to intermediate valence behaviour. Resonant x-ray emission spectroscopy (RXES) has been shown to be a very effective tool for probing the mixed valence ground state under pressure. A RXES experiment detects the x-ray emission that follows decay into a resonantly created core hole. Being a photon-in-photon-out spectroscopic technique, it is not hindered by the presence of the pressure cell. In the case of rare earths we chose to detect the 3d-2p x-ray emission following a 2p-5d resonant excitation process. The divalent and trivalent components of the ground state are separately enhanced because they resonate at different incident photon energies. Very good precision in the determination of even small changes of valence is reached. We will present experimental results on ytterbium compounds (Y bAl2 and YbS), as well as recent data on the valence state of SmS in the gold phase, that have allowed us to unveil the progressive valence change towards the completion of trivalency. The spectral changes and the way to extract the valence from measured spectra will be discussed

  1. Evaluative conditioning induces changes in sound valence

    AnnaC.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.

  2. 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.

  3. Intermediate Band to Conduction Band optical absorption in ZnTe:O

    Antoln Fernndez, Elisa; Chen, C.; Ramiro Gonzalez, Iigo; Foley, James; Lpez Estrada, Esther; Artacho Huertas, Irene; Hwang, J.; Teran, A.; Hernndez Martn, Estela; Tablero Crespo, Csar; Mart Vega, Antonio; J. D. Phillips; Luque Lpez, Antonio

    2012-01-01

    ZnTe doped with high concentrations of oxygen has been proposed in previous works as intermediate band (IB) material for photovoltaic applications. The existence of extra optical transitions related to the presence of an IB has already been demonstrated in this material and it has been possible to measure the absorption coefficient of the transitions from the valence band (VB) to the IB. In this work we present the first measurement of the absorption coefficient associated to transitions from...

  4. Intermediate band to conduction band optical absorption in ZnTeO

    Antoln Fernndez, Elisa; Chen, C.; Ramiro Gonzalez, Iigo; Foley, James; Lpez Estrada, Esther; Artacho Huertas, Irene; Hwang, J.; Teran, A.; Hernndez Martn, Estela; Tablero Crespo, Csar; Mart Vega, Antonio; J. D. Phillips; Luque Lpez, Antonio

    2014-01-01

    ZnTe doped with high concentrations of oxygen has been proposed in previous works as an intermediate band (IB) material for photovoltaic applications. The existence of extra optical transitions related to the presence of an IB has already been demonstrated in this material and it has been possible to measure the absorption coefficient of the transitions from the valence band (VB) to the IB. In this study, we present the first measurement of the absorption coefficient associated with transitio...

  5. Electron attachment to valence-excited CO

    Kumar, Sanjay; D. Mathur

    1998-01-01

    The possibility of electron attachment to the valence $^{3}\\Pi$ state of CO is examined using an {\\it ab initio} bound-state multireference configuration interaction approach. The resulting resonance has $^{4}\\Sigma^{-}$ symmetry; the higher vibrational levels of this resonance state coincide with, or are nearly coincident with, levels of the parent $a^{3}\\Pi$ state. Collisional relaxation to the lowest vibrational levels in hot plasma situations might yield the possibility of a long-lived CO...

  6. 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)

  7. 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...

  8. 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

  9. Interface termination and band alignment of epitaxially grown alumina films on Cu-Al alloy

    Yoshitake, Michiko; Song, Weijie; Libra, Ji?; Maek, Karel; utara, Frantiek; Matoln, Vladimr; Prince, Kevin C.

    2008-02-01

    Epitaxial ultrathin alumina films were grown on a Cu-9 at. % Al(111) substrate by selective oxidation of Al in the alloy in ultrahigh vacuum. The photoelectron spectra of Al 2p and valence band were measured in situ during oxidation. By analyzing multiple peaks of Al 2p, the interface atomic structure was discussed. The energy difference between the Fermi level of the substrate and the valence band maximum of alumina (band offset) was obtained. The relation between the interface atomic structure and the band offset was compared with the reported first-principles calculations. A novel method for controlling the band offset was proposed.

  10. Intramolecular electron transfer on the vibrational timescale in mixed valence ruthenium clusters

    The thermodynamic stability of the mixed valence (one electron reduced) state between linked Ru3 units was studied by means of electrochemical methods for the series of the ligand-bridged triruthenium cluster dimer, [Ru3(μ3-O)(μ-CH3CO2)6(CO)(L)(μ-BL)Ru3(μ3-O)(μ-CH3CO2)6(CO)(L)] (BL = 1,4 pyrazine: L = 4-dimethylaminopyridine (dmap) (1a), pyridine (py) (1b), 4-cyanopyridine (cpy) (1c), 1-azabicyclo[2.2.2]octane (1d); BL = 4,4'-bipyridine: L= dmap (2a), py(2b), cpy (2c); BL 2,7-diazapyrene; L = dmap (3a); BL = 1,4-diazabicyclo[2.2.2]octane: L = dmap (4a), py(4b), cpy (4c). The mixed valence states undergoing rapid intermolecular electron transfers were observed by IR spectro-electrochemistry. By simulating dynamical effects on the observed ν(CO) absorption band shapes, the rate constants ke for electron transfer in the mixed valence states of 1a, 1b, 1c and 1d were estimated to be 9x1011 s-1 (at room temperature (rt)), 5x1011 s-1 (at rt), ca. 1x1011 s-1 (at rt), and 1x1012 s-1 (at -18 oC), respectively. Possible applications of this approach to asymmetric mixed valence systems were discussed. (author)

  11. 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; OReilly, Eoin P.; Parbrook, Peter J.

    2016-02-01

    80120 nm thick In x Al1?x N epitaxial layers with 0 x x x = 0.05, confirming previous theoretical work that used a band-anticrossing model to describe the strongly x-dependent bowing parameter, which in this case exceeds 25 eV in the x ? 0 limit. A double absorption edge observed for InAlN with x < 0.01 was attributed to 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.

  12. 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.

  13. Valence skipping driven superconductivity and charge Kondo effect

    Highlights: •Valence skipping in metallic compounds can give rise to an unconventional superconductivity. •Several elements in the periodic table show valence skipping (or valence missing), for example, Bi forms the compounds in valence states +3 and +5. •The doping of valence skipping elements will induce superconductivity and this will lead to a possibility of high temperature superconductivity. •We consider the Wolf model with negative-U impurities, and show a phase diagram including superconducting phase. •There is a high temperature region near the boundary. -- Abstract: Valence skipping in metallic compounds can give rise to an unconventional superconductivity. Several elements in the periodic table show valence skipping (or valence missing), for example, Bi forms the compounds in valence states +3 and +5. The doping of valence skipping elements will induce superconductivity and this will lead to a possibility of high temperature superconductivity. We consider the Wolf model with negative-U impurities, and show a phase diagram including superconducting phase. The superconducting state is changed into a metallic state with a local singlet as the attractive interaction |U| increases. There is a high temperature region near the boundary

  14. Valence skipping driven superconductivity and charge Kondo effect

    Yanagisawa, Takashi, E-mail: t-yanagisawa@aist.go.jp; Hase, Izumi

    2013-11-15

    Highlights: Valence skipping in metallic compounds can give rise to an unconventional superconductivity. Several elements in the periodic table show valence skipping (or valence missing), for example, Bi forms the compounds in valence states +3 and +5. The doping of valence skipping elements will induce superconductivity and this will lead to a possibility of high temperature superconductivity. We consider the Wolf model with negative-U impurities, and show a phase diagram including superconducting phase. There is a high temperature region near the boundary. -- Abstract: Valence skipping in metallic compounds can give rise to an unconventional superconductivity. Several elements in the periodic table show valence skipping (or valence missing), for example, Bi forms the compounds in valence states +3 and +5. The doping of valence skipping elements will induce superconductivity and this will lead to a possibility of high temperature superconductivity. We consider the Wolf model with negative-U impurities, and show a phase diagram including superconducting phase. The superconducting state is changed into a metallic state with a local singlet as the attractive interaction |U| increases. There is a high temperature region near the boundary.

  15. Energy bands in graphene: Comparison between the tight-binding model and {\\it ab initio} calculations

    Kogan, E; Nazarov, V. U.; Silkin, V. M.; Kaveh, M

    2013-01-01

    We compare the classification of the electron bands in graphene, obtained by group theory algebra in the framework of tight-binding model (TBM), with that calculated in the density-functional theory (DFT) framework. Identification in the DFT band-structure of all eight energy bands (four valence and four conduction bands) corresponding to the TBM-derived energy bands is performed and corresponding analysis is presented. The four occupied (three $\\sigma$- and one $\\pi$-like) and three unoccupi...

  16. 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 believe that it is also natural and economical to identify chiral symmetry as the common origin for much of the physics being discussed here. Therefore in section 3 the authors take the opportunity to sketch out an effective theory that may serve as a framework to interpret the numerical results of VQCD

  17. Hadronic spectroscopy with Wilson valence quarks

    We present preliminary results on hadronic spectrum measurements by the High Energy Monte Carlo Grand Challenge (HEMCGC) collaboration. The simulation, on a 124 lattice, uses the hybrid molecular dynamics algorithm with two flavors of staggered fermions at two quark mass values and 6/g2=5.6. This measurement uses Wilson valence quarks at three values of the hopping parameter on a lattice that is doubled in the time direction. Our work allows a comparative study of these two types of lattice fermions at the parameters used, and provides a check on whether the continuum limit has been reached. The results exhibit the correct trends as the chiral limit is approached. (orig.)

  18. Electronic band structure and optical properties of ferroelectric TGS, TGSe and TGFB crystals

    Structural and electronic properties of the ferroelectric TGS, TGSe and TGFB crystals were studied by the ab initio method in the framework of the density functional theory. Equation of state (total energy vs. unit cell volume), band structure, density of electronic states and dielectric functions in the range of valence electrons excitations have been calculated using the plane waves and pseudopotentials. The comparable structural and electronic characteristics of TGS, TGSe and TGFB crystals are obtained for the first time and discussed in relation to the reference experimental data. The semiempirical dispersion-correction approach implemented in CASTEP code has been applied to the materials studied and has been shown to produce results more close to the experimental data. Correlation of the total energy difference Ep – Ef for paraelectric and ferroelectric phases and Curie temperatures of the ferroelectric phase transitions has been revealed for TGS, TGSe and TGFB crystals, that was not reported before. - Highlights: • Band structure of the crystals studied are calculated with dispersion corrections. • Correlation between total energy differences and Curie temperatures has been found. • Influence of the lone electron pairs of oxygen have been studied in TGS and TGSe. • Differences of dielectric functions of TGS, TGSe, and TGFB are explained

  19. XANES study of rare-earth valency in $LRu_{4}P_{12}$ (L = Ce and Pr)

    Lee, C H; Sekine, C; Shirotani, I; Ishii, M

    1999-01-01

    Valency of Ce and Pr in LRu4P12 (L = Ce and Pr) was studied by L2,3-edge x-ray absorption near-edge structure (XANES) spectroscopy. The Ce-L3 XANES spectrum suggests that Ce is mainly trivalent, but the 4f state strongly hybridizes with ligand orbitals. The band gap of CeRu4P12 seems to be formed by strong hybridization of 4f electrons. Pr-L2 XANES spectra indicate that Pr exists in trivalent state over a wide range in temperature, 20 < T < 300 K. We find that the metal-insulator (MI) transition at TMI = 60 K in PrRu4P12 does not originate from Pr valence fluctuation.

  20. 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.)

  1. 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 ...

  2. A study of the valence shell electronic structure and photoionisation dynamics of para-dichlorobenzene and para-bromochlorobenzene

    Highlights: ► Electronic structure and photoionisation dynamics of pDCB and pBCB have been studied. ► Dynamics affected by halogen atom Cooper minimum. ► Many-body effects influence inner valence shell ionisation. - Abstract: The valence shell electronic structure and photoionisation dynamics of para-dichlorobenzene and para-bromochlorobenzene have been investigated both experimentally and theoretically. High resolution photoelectron spectra of the outer valence orbitals have been recorded with HeI radiation and the observed structure has been interpreted using calculated ionisation energies and spectral intensities. The theoretical predictions for the single-hole ionic states due to outer valence ionisation agree satisfactorily with the experimental results. Ionisation from the inner valence orbitals is strongly influenced by many-body effects and the with a particular orbital is spread amongst numerous satellites. Some of the photoelectron bands exhibit vibrational progressions and tentative assignments have been proposed. The photoionisation dynamics of the outer valence orbitals of para-dichlorobenzene have been investigated theoretically by using the continuum multiple scattering approach to calculate photoionisation partial cross-sections and photoelectron anisotropy parameters. The results show that ionisation from some of the orbitals is affected by the Cooper minimum associated with the chlorine atom. Synchrotron radiation has been used to record angle resolved photoelectron spectra of the entire valence shell, for photon energies between threshold and ∼100 eV, and these have allowed the corresponding experimental data to be derived. A comparison between the predicted and measured anisotropy parameters confirms the influence of the Cooper minimum in those orbitals related to the chlorine lone-pairs

  3. 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...

  4. Hadronic spectroscopy with Wilson valence quarks

    Bitar, K.M.; Kennedy, A.D.; Liu Weiqiang (Florida State Univ., Tallahassee (USA). Supercomputer Computations Research Inst. (SCRI)); DeGrand, T.A. (Colorado Univ., Boulder (USA). Dept. of Physics); Gottlieb, S. (Indiana Univ., Bloomington (USA). Dept. of Physics); Kogut, J.B.; Renken, R.L. (Illinois Univ., Urbana (USA). Dept. of Physics); Ogilvie, M.C. (Washington Univ., St. Louis, MO (USA). Dept. of Physics); Rossi, P. (California Univ., San Diego, La Jolla (USA). Dept. of Physics); Sinclair, D.K.; Wang, K.C. (Argonne National Lab., IL (USA). High Energy Physics Div.); Sugar, R.L. (California Univ., Santa Barbara (USA). Dept. of Physics); Teper, M. (Oxford Univ. (UK). Dept. of Theoretical Physics); Toussaint, D. (Arizona Univ., Tucson (USA). Dept. of Physics)

    1990-09-01

    We present preliminary results on hadronic spectrum measurements by the High Energy Monte Carlo Grand Challenge (HEMCGC) collaboration. The simulation, on a 12{sup 4} lattice, uses the hybrid molecular dynamics algorithm with two flavors of staggered fermions at two quark mass values and 6/g{sup 2}=5.6. This measurement uses Wilson valence quarks at three values of the hopping parameter on a lattice that is doubled in the time direction. Our work allows a comparative study of these two types of lattice fermions at the parameters used, and provides a check on whether the continuum limit has been reached. The results exhibit the correct trends as the chiral limit is approached. (orig.).

  5. Valence and sea quarks in the nucleon

    The constituent quark model (CQM) describes the nucleon as a system of three constituent, or valence, quarks. Despite the successes of the CQM (e.g. masses, electromagnetic coupling, magnetic moments), there is compelling evidence for the presence of sea quarks from the measurement of the flavor asymmetry of the proton and the so called proton spin crisis. In this contribution, we present the unquenched quark model which is an extension of the CQM that includes the effects of sea quarks via a 3P0 quark-antiquark pair-creation mechanism. As an application, we review the results for baryon magnetic moments and the flavor and spin content of baryons, as well as the strange magnetic moment and the strangeness radius of the proton

  6. Relationship Between Iron Valence States of Serpentine in CM Chondrites and Their Aqueous Alteration Degrees

    Mikouchi, T.; Zolensky, M.; Satake, W.; Le, L.

    2012-01-01

    The 0.6-0.7 micron absorption band observed for C-type asteroids is caused by the presence of Fe(3+) in phyllosilicates . Because Fe-bearing phyllosilicates, especially serpentine, are the most dominant product of aqueous alteration in the most abundant carbonaceous chondrites, CM chondrites, it is important to understand the crystal chemistry of serpentine in CM chondrites to better understand spectral features of C-type asteroids. CM chondrites show variable degrees of aqueous alteration, which should be related to iron valences in serpentine. It is predicted that the Fe(3+)/Sum of (Fe) ratios of serpentine in CM chondrites decrease as alteration proceeds by Si and Fe(3+) substitutions from end-member cronstedtite to serpentine, which should be apparent in the absorption intensity of the 0.6-0.7 micron band from C-type asteroids. In fact, the JAXA Hayabusa 2 target (C-type asteroid: 1993 JU3) exhibits heterogeneous spectral features (0.7 micron absorption band disappears by rotation). From these points of view, we have analyzed iron valences of matrix serpentine in several CM chondrites which span the entire observed range of aqueous alteration using Synchrotron Radiation X-ray Absorption Near-Edge Structure (SR-XANES). In this abstract we discuss the relationship between obtained Fe(3+)/Sum of (Fe) ratios and alteration degrees by adding new data to our previous studies

  7. 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

  8. 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,

  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. 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.

  11. High Resolution Core Valence Valence Auger Electron Specroscopy on Free Molecules

    Svensson, S.; Karlsson, L.

    1992-01-01

    Recent experimental results from Core Valence Valence (CVV) Auger electron spectroscopy on free molecules are discussed. The practical use of calculated potential curves for the dicationic final states is illustrated using the NO molecule as an example. The assignment of the CVV spectra to get experimental potential curves for the dicationic states of diatomic molecules is reviewed. The spin-orbit splitting of the initial core hole state in the Auger process is discussed and is related to the molecular field splitting of the Core levels. The importance of making monochromatized photon-impact experiments in order to study the high energy satellites is underlined. The Auger shake-up satellite spectrum of the N2 molecule is discussed as an example and it is found that the participator transitions dominate this spectrum.

  12. Hole Doping Evolution of the Quasiparticle Band in Models of Strongly Correlated Electrons for the High-T$_c$ Cuprates

    Duffy, D; Haas, S W; Moreo, A; Riera, J A; Dagotto, E; Duffy, Daniel; Nazarenko, Alexander; Haas, Stephan; Moreo, Adriana; Riera, Jose; Dagotto, Elbio

    1997-01-01

    Quantum Monte Carlo (QMC) and Maximum Entropy (ME) techniques are used to study the spectral function $A({\\bf p},\\omega)$ of the one band Hubbard model in strong coupling including a next-nearest-neighbor electronic hopping with amplitude $t'/t= -0.35$. These values of parameters are chosen to improve the comparison of the Hubbard model with angle-resolved photoemission (ARPES) data for high-$T_c$ cuprates in the antiferromagnetic insulating regime. A quasiparticle (q.p.) band is clearly observed in the QMC analysis at the temperature of the simulation $T=t/3$, both at and away from half-filling. At a small hole density the quasiparticle dispersion resembles the result in the non-interacting limit $U/t=0$, although with reduced effective hopping amplitudes. Such narrow q.p. band produces a large accumulation of weight in the density of states at the top of the valence band. As the electronic density $$ decreases further away from half-filling, the chemical potential travels through this energy window with a l...

  13. SOLVENT EFFECT ON THE VALENCE TAUTOMERISM OF BENZENE OXIDE/OXEPIN MOLECULAR SYSTEM

    J. Guillermo Contreras; SANDRA T. MADARIAGA

    2001-01-01

    Thermodynamic parameters for the benzene oxide oxepin system have been calculated at MP4(SDQ)/6-31+G**//HF/6-31G** level of theory. The calculated enthalpy for this valence tautomeric equilibrium differs from that reported by Vogel et al in 1967, but agree well with the value calculated by Kollman using the MINDO/3 method. Large deviations in the experimental tautomerization entropies lead to unreliable delta G values. The differences in delta H and delta S can be due to the lack of band ...

  14. 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…

  15. 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),…

  16. 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.

  17. 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

  18. Angular- and light-polarization-dependent valence UV photoelectron spectra of the hexatriacontane ( n-C 36H 74) crystal

    Seki, Kazuluko; Inokuchi, Hiroo

    1982-06-01

    Valence-band angle-resolved photoelectron spectra of oriented polycrystalline films of hexatriacontane ( n-C 36H 74) were measured by He II (40.8 cV) light. Significant dependence of the spectra on photoemissive angle and light-incidence angle was observed. The advantages and problems of angle-resolved UV photoelectron spectroscopy to the study of electronic structures of organic crystals are discussed.

  19. Band Structure Engineering of Multinary Chalcogenide Topological Insulators

    Chen, Shiyou; X. G. Gong; Duan, Chun-gang; Zhu, Zi-qiang; Chu, Jun-Hao; Walsh, Aron; Yao, Yu-Gui; Ma, Jie; Wei, Su-Huai

    2011-01-01

    Topological insulators (TIs) have been found in strained binary HgTe and ternary I-III-VI2 chalcopyrite compounds such as CuTlSe2 which have inverted band structures. However, the non-trivial band gaps of these existing binary and ternary TIs are limited to small values, usually around 10 meV or less. In this work, we reveal that a large non-trivial band gap requires the material having a large negative crystal field splitting $\\Delta_{CF}$ at top of the valence band and a moderately large ne...

  20. Study of band terminating in the A ? 100 by EUROGAM

    Terminating bands in nuclei in the A? 100 region have been investigated using the EUROGAM2 array. Results have been obtained for Pd (Z 46) and Rh (Z = 45) isotopes. In the nucleus 102Pd, eight terminating configurations are identified. It is the first nucleus where terminating bands built on the valence space configurations and on core excited configurations are observed. Terminating bands have been also found in 103Pd and 102Rh. For 102Rh it is the first case of band terminations identified in a doubly-odd nucleus below the Z = 50 shell closure. (authors)

  1. Thermal evolution of the band edges of 6H-SiC: X-ray methods compared to the optical band gap

    Miedema, P.S., E-mail: piter.miedema@helmholtz-berlin.de [Institute for Methods and Instrumentation in Synchrotron Radiation Research G-ISRR, Helmholtz-Zentrum fr Materialien und Energie GmbH, Albert-Einstein-Strasse 15, 12489 Berlin (Germany); Beye, M.; Knnecke, R.; Schiwietz, G. [Institute for Methods and Instrumentation in Synchrotron Radiation Research G-ISRR, Helmholtz-Zentrum fr Materialien und Energie GmbH, Albert-Einstein-Strasse 15, 12489 Berlin (Germany); Fhlisch, A. [Institute for Methods and Instrumentation in Synchrotron Radiation Research G-ISRR, Helmholtz-Zentrum fr Materialien und Energie GmbH, Albert-Einstein-Strasse 15, 12489 Berlin (Germany); Fakultt fr Physik und Astronomie, Universitt Potsdam, Karl-Liebknecht-Strasse 24-25, 14476 Potsdam (Germany)

    2014-12-15

    Highlights: Conduction band minima (CBM) of 6H-SiC are estimated with Si 2p XAS. Valence band maxima (VBM) of 6H-SiC are estimated with non-resonant Si 2p XES. Temperature-dependent VBM and CBM of 6H-SiC show asymmetric band gap closing. XAS, XES and RIXS band gap estimates are compared with the optical band gap. XAS + XES versus optical band gap provides core-excitonic screening energies. - Abstract: The band gap of semiconductors like silicon and silicon carbide (SiC) is the key for their device properties. In this research, the band gap of 6H-SiC and its temperature dependence were analyzed with silicon 2p X-ray absorption spectroscopy (XAS), X-ray emission spectroscopy (XES) and resonant inelastic X-ray scattering (RIXS) allowing for a separate analysis of the conduction-band minimum (CBM) and valence-band maximum (VBM) components of the band gap. The temperature-dependent asymmetric band gap shrinking of 6H-SiC was determined with a valence-band slope of +2.45 10{sup ?4} eV/K and a conduction-band slope of ?1.334 10{sup ?4} eV/K. The apparent asymmetry, e.g., that two thirds of the band-gap shrinking with increasing temperature is due to the VBM evolution in 6H-SiC, is similar to the asymmetry obtained for pure silicon before. The overall band gap temperature-dependence determined with XAS and non-resonant XES is compared to temperature-dependent optical studies. The core-excitonic binding energy appearing in the Si 2p XAS is extracted as the main difference. In addition, the energy loss of the onset of the first band in RIXS yields to values similar to the optical band gap over the tested temperature range.

  2. A study of the valence shell electronic structure and photoionisation dynamics of s-triazine

    Coriani, S.; Stener, M.; Decleva, P.; Holland, D. M. P.; Potts, A. W.; Karlsson, L.

    2015-04-01

    A joint experimental and theoretical approach has been used to study the valence shell electronic structure and photoionisation dynamics of s-triazine (1,3,5-triazine). Synchrotron radiation has been employed to record angle resolved photoelectron spectra of the complete valence shell for photon energies between 17.5 and 100 eV, thereby allowing photoelectron anisotropy parameters and branching ratios to be determined. Absolute photoionisation partial cross sections have been estimated as the product of these branching ratios and the absolute photoabsorption cross section. The Kohn-Sham and the time-dependent version of density functional theory methods have been used to calculate photoelectron anisotropy parameters and photoionisation partial cross sections, and these have been compared with the corresponding experimental data. The calculations predict that shape resonances affect the photoionisation dynamics of several of the molecular orbitals. The angle resolved photoelectron spectra suggest that the 1 a2? (?) orbital is more tightly bound than the 5e?(?) orbital, and that the 4 a1? (?) orbital is more tightly bound than the 1 a2? (?) orbital, in agreement with the predicted molecular orbital sequence. For the outer valence orbitals the single-particle picture of ionisation holds but electron correlation becomes increasingly important for the inner valence 4e?, 3e? and 3 a1? orbitals and leads to a redistribution of intensity. Instead of a readily distinguishable main-line, associated with each of these orbitals, the photoelectron intensity is spread over numerous satellite states and the resulting band is broad and featureless.

  3. Third order corrections and finite conduction band effects on the indirect exchange interaction in the Bloembergen-Rowland approximation

    Third order corrections and finite conduction band effects are investigated on the indirect exchange interaction assuming a large energy gap compared to the valence band width. An oscillatory expression is regained in which as opposed to the Bloembergen-Rowland formula the energy gap as well as the conduction band modifies both the magnitude and phase of the oscillations. (Author)

  4. VALENCY AND SYNTACTICAL RELATION IN BIMANESS

    Made Sri Satyawati

    2012-11-01

    Full Text Available This study presents the findings and descriptions of the replies to severalproblems that have not been completely and deeply discussed in the researchespreviously conducted on Bimanese. The problems are related to micro-linguistic factors,namely valency and syntactical relation in Bimanese. Both deductive and inductiveapproaches were applied to obtain satisfactory results. The main theory employed in thisstudy is Role and Reference Grammar Theory (RRG by Van Valin and J. Lapolla. It wasemployed to completely analyze the collected data in accordance with the problemsproposed in this research, and the inductive approach was employed to analyze the datain order to get novelties.In this study, clause structure is given the first priority to discuss, followed by thediscussion on operator, voice markers, nominalizers, and definiteness. Based on thepredicate category, the clause in Bimanese can be constructed with the constituents thatare under the categories of verb, noun, adjective, number, and adverb (prepositionalphrase. Based on the clause analysis, it has been found that in Bimanese there are severaloperators, each of which has different functional boundary in marking the clausemeaning. One operator may only sign nucleus, core (nucleus and argument, or core andperiphery. Bimanese has also been identified to have four linguistic states expressed byverbs that are made to make sense based on state (Aktisontrat, achievement, andaccomplishment. RRG classifies verbs into ten instead of four. However, in this study, tomake the analysis easier, verbs are classified into four. The predicate in Bimanese can beboth serial verbs and secondary verbs. It has also been found that the mechanism ofchange in valency is marked by the attachment of markers to the verbs resulting incausativity, applicativity, and resultivity. From those syntactical constructions, thesyntactical relation in Bimanese can be clearly identified. The discussion on syntacticalrelation starts with SUBJ and OBJ followed by word orders. The word orders found inBimanese are SPO, adposition of PREP-N, N-G, N-Adj, N-Dem, and question wordposition. In addition, four voices have also been identified in Bimanese. They are active,passive, middle, and antipassive.

  5. EDP dispersives

    Benzoni-Gavage, Sylvie

    2009-01-01

    L'objectif de ce cours est de prsenter un panorama de proprits analytiques et algbriques de quelques quations aux drives partielles (EDP) modlisant des phnomnes de propagation d'ondes dispersives. Les domaines d'applications des EDP tudies sont varis: vibrations, vagues, transitions de phase, mcanique quantique, etc.

  6. 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

  7. Substrate-controlled band positions in CH₃NH₃PbI₃ perovskite films.

    Miller, Elisa M; Zhao, Yixin; Mercado, Candy C; Saha, Sudip K; Luther, Joseph M; Zhu, Kai; Stevanović, Vladan; Perkins, Craig L; van de Lagemaat, Jao

    2014-10-28

    Using X-ray and ultraviolet photoelectron spectroscopy, the surface band positions of solution-processed CH3NH3PbI3 perovskite thin films deposited on an insulating substrate (Al2O3), various n-type (TiO2, ZrO2, ZnO, and F:SnO2 (FTO)) substrates, and various p-type (PEDOT:PSS, NiO, and Cu2O) substrates are studied. Many-body GW calculations of the valence band density of states, with spin-orbit interactions included, show a clear correspondence with our experimental spectra and are used to confirm our assignment of the valence band maximum. These surface-sensitive photoelectron spectroscopy measurements result in shifting of the CH3NH3PbI3 valence band position relative to the Fermi energy as a function of substrate type, where the valence band to Fermi energy difference reflects the substrate type (insulating-, n-, or p-type). Specifically, the insulating- and n-type substrates increase the CH3NH3PbI3 valence band to Fermi energy difference to the extent of pinning the conduction band to the Fermi level; whereas, the p-type substrates decrease the valence band to Fermi energy difference. This observation implies that the substrate's properties enable control over the band alignment of CH3NH3PbI3 perovskite thin-film devices, potentially allowing for new device architectures as well as more efficient devices. PMID:25209217

  8. 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.

  9. 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 ...

  10. 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

  11. Photoinduced mixed valency in zinc porphyrin dimer of triruthenium cluster dyads.

    Henderson, Jane; Kubiak, Clifford P

    2014-10-20

    The preparation, electrochemistry, and spectroscopic characterization of three new species, (ZnTPPpy)Ru3O(OAc)6(CO)-pz-Ru3O(OAc)6(CO)L, where ZnTPPpy = zinc(II) 5-(4-pyridyl)-10,15,20-triphenylporphyin, L = pyridyl ligand, and pz = pyrazine, are reported. These porphyrin-coordinated Ru3O–BL–Ru3O (BL = bridging ligand) dyads are capable of undergoing intramolecular electron transfer from the photoexcited Zn porphyrin to Ru3O donor–bridge–acceptor dimer systems. Seven reversible redox processes are observed in the cyclic voltammograms of the newly synthesized dyads, showing no significant electrochemical interaction between the redox active porphyrin and the pyrazine-bridged ruthenium dimer of Ru3O trimers. From the electrochemical behavior of the dyads, large comproportionation constants (Kc = 6.0 × 10(7) for L = dmap) were calculated from the reduction potentials of the Ru(III)Ru(III)Ru(II) clusters, indicating a stable mixed-valence state. Electronic absorption spectra of the singly reduced mixed-valence species show two intervalence charge transfer (IVCT) bands assigned within the Brunschwig–Creutz–Sutin semiclassical three-state model as metal-to-bridge and metal-to-metal in character. The progression from most to least delocalized mixed-valence dimer ions, as determined by the divergence of the IVCT bands and in agreement with electrochemical data, follows the order of L = 4-dimethylaminopyridine (dmap) > pyridine (py) > 4-cyanopyridine (cpy). These systems show dynamic coalescence of the infrared spectra in the ν(CO) region of the singly reduced state. This sets the time scale of electron exchange at <10 ps. The electron transfer from the S1 excited state of the coordinated porphyrin to the dimer is predicted to be thermodynamically favorable, with ΔGFET(0) ranging from −0.54 eV for L = dmap to −0.62 eV for L = cpy. Observation of IVCT band growth under continual photolysis (λexc = 568 nm) confirms a phototriggered intramolecular electron transfer process resulting in a strongly coupled singly reduced mixed-valence species. PMID:25260187

  12. Bosonic condensation in a flat energy band

    Baboux, F; Jacqmin, T; Biondi, M; Lemaître, A; Gratiet, L Le; Sagnes, I; Schmidt, S; Türeci, H E; Amo, A; Bloch, J

    2015-01-01

    Flat bands are non-dispersive energy bands made of fully degenerate quantum states. Such bands are expected to support emergent phenomena with extraordinary spatial and temporal structures, as they strongly enhance the effect of any perturbation induced by disorder, dissipation or interactions. However, flat bands usually appear at energies above the ground state, preventing their study in systems in thermodynamic equilibrium. Here we use cavity polaritons to circumvent this issue. We engineer a flat band in a frustrated lattice of micro-pillar optical cavities. By taking advantage of the non-hermiticity of our system, we achieve for the first time bosonic condensation in a flat band. This allows revealing the peculiar effect of disorder in such band: The condensate fragments into highly localized modes, reflecting the elementary eigenstates produced by geometric frustration. This non-hermitian engineering of a bosonic flat band condensate offers a novel approach to studying coherent phases of light and matte...

  13. 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...

  14. Theoretical studies of inner-valence-shell photoionization cross sections in N2 and CO

    Theoretical studies in the intensity-borrowing sudden approximation are reported of inner-valence-shell photoionization cross sections in N2 and CO. The required ionic-state energies and spectroscopic amplitudes are obtained from appropriate Green's-function and configuration-interaction calculations, and previously devised Stieltjes-Tchebycheff moment-theory techniques are employed in determinations of corresponding continuum dipole transition moments in the static-exchange approximation. Comparisons are made of the Green's-function calculations in the two-particle-hole Tamm-Dancoff approximation with wavefunction results obtained from single-excitation and polarization configuration-interaction calculations. Detailed descriptions are given of the calculated spectroscopic intensity distributions and of the hole-particle configurational compositions of the corresponding inner-valence-shell ionic states, and comparisons are made with previously reported wavefunction studies in N+2 and CO+. Spectroscopic assignments are suggested on basis of the present calculations for the strong features observed recently in higher-resolution inner-valence-shell photoelectron spectra. The corresponding calculated partial-channel photoionization cross sections for the designated C2 Σ+sub(u), F 2Σ+sub(g), G 2Σ+sub(g), and (2sigma-1sub(g)) 2Σ+sub(g) bands in N2 and C 2Σ+, D 2PI, F 2Σ+, G 2Σ+, and (3sigma-1) 2Σ+ bands in CO are found to be in good quantitative accord with dipole (e,2e), (e,e + ion), and synchrotron-radiation studies. (orig.)

  15. Evidence for atomic processes in molecular valence double ionization

    Complete molecular valence-electron spectra were measured for CO. Unexpectedly, discrete lines at low kinetic energies were found, superimposed on a continuous energy spectrum representing direct double-ionization processes. The appearance of these lines is discussed in the context of the formation of the C++O+ ion pair near its associated threshold at 38.4 eV. It is ascribed to valence-excited repulsive (CO+)* states, which dissociate to a large part rapidly into atomic fragments before electronic relaxation takes place. From our spectra, partial cross sections for the different processes leading to dissociative valence double ionization are derived

  16. 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 only one anisotropic gap which would present anyway two energy scales. (author)

  17. 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)

  18. Dispersement apparatus

    Disclosed is a dispersement apparatus for an enlarged mass of fissionable material which causes the liquid fissionable material to move by gravity into a first passage means, the first passage means being connected to a plurality of second passages with the fissionable material separating into the second passages, each second passage being connected to a plurality of third passages which results in the liquid fissionable material being further separated. Each of the passages will contain adjacent the junction thereof with the previous passage a quantity of low melting point material, such as lead or tin. The heat of reaction of the fissionable material will readily melt this meltable material prior to entering the passage. The free end of the third passage may extend within a sand base with explosive means being located therewith to further and ultimately very finely disperse the fissionable material

  19. Inelastic neutron scattering in valence fluctuation compounds

    Jon M Lawrence

    2011-02-15

    The valence fluctuation compounds are rare earth intermetallics where hybridization of the nearly-localized 4f electrons with the conduction electrons leads to incorporation of the 4f's into the itinerant states. This hybridization slows down the conduction electrons and hence gives them a heavy effective mass, justifying application of the term 'heavy Fermion' (HF) to these materials. During the project period, we grew large single crystals of several such compounds and measured their properties using both standard thermodynamic probes and state-of-the-art inelastic neutron scattering. We obtained three main results. For the intermediate valence compounds CePd{sub 3} and YbAl{sub 3}, we showed that the scattering of neutrons by the fluctuations of the 4f magnetic moment does not have the momentum dependence expected for the itinerant heavy mass state; rather, the scattering is more typical of a localized spin fluctuation. We believe that incoherent scattering localizes the excitation. For the heavy Fermion compound Ce(Ni{sub 0.935}Pd{sub 0.065}){sub 2}Ge{sub 2}, which sits at a T = 0 critical point for transformation into an antiferromagnetic (AF) phase, we showed that the scattering from the AF fluctuations does not exhibit any of the divergences that are expected at a phase transition. We speculate that alloy disorder profoundly suppresses the growth of the fluctuating AF regions, leading to short range clusters rather than regions of infinite size. Finally, we explored the applicability of key concepts used to describe the behavior of rare earth heavy Fermions to uranium based HF compounds where the 5f electrons are itinerant as opposed to localized. We found that scaling laws relating the spin fluctuation energy measured in neutron scattering to the low temperature specific heat and susceptibility are valid for the uranium compounds, once corrections are made for AF fluctuations; however, the degeneracy of the high temperature moment is smaller than expected for rare-earth-like Hund's rule behavior, essentially because the orbital moment is suppressed for itinerant 5f electrons. We also found that the standard local-moment-based theory of the temperature dependence of the specific heat, susceptibility and neutron scattering fails badly for URu{sub 2}Zn{sub 20} and UCo{sub 2}Zn{sub 20}, even though the theory is phenomenally successful for the closely related rare earth compound YbFe{sub 2}Zn{sub 20}. Both these results highlight the distinction between the itineracy of the 5f's and the localization of the 4f's. It is our hope that these results are sufficiently significant as to stimulate deeper investigation of these compounds.

  20. Stimulus affective valence reverses spatial compatibility effect

    rick Francisco Quintas Conde

    2011-01-01

    Full Text Available In spatial compatibility tasks, the Reaction Time to right-side stimuli is shorter for right key responses (compatible condition than for left key responses (incompatible condition and vice-versa for left-side stimuli. Similar results have been found when the stimulus location is not relevant for response selection, such as in the Simon task. The Simon effect is the difference between the reaction times for non-corresponding and corresponding conditions. The Simon effect and its variants may be modulated by using emotional stimuli. However, until now, no work has studied how the affective valence of a stimulus infuences spatial compatibility effects along the horizontal dimension. The present study investigated this issue by using small lateralized fgures of soccer team players as stimuli. In the experiment, a compatible or incompatible response was chosen according to the team shirt. In one block, for the Favorite team, the volunteers had to press the key on the same side as the stimulus hemifeld but the opposite-side key for the Rival team. In the other block, a reverse code had to be used. Fourteen right-handed volunteers were tested. Mean reaction times were subjected to analysis of variance with the following variables: Preference (Favorite/Rival, Hemifeld (Left/Right, and Response Key (Left/Right. A three-way interaction was found (F1,13 = 6.60, p = .023, showing that the spatial compatibility effects depended on Preference. The Favorite team player elicited the usual spatial compatibility pattern, but for the Rival team player, the reverse effect was found, with incompatible responses being faster than compatible responses. We propose that this modulation may result from approach/avoidance reactions to the Favorite and Rival teams, respectively. Moreover, we suggest as a corollary that the classic spatial compatibility task is a powerful tool for investigating approach/avoidance effects.

  1. Change in optimum genetic algorithm solution with changing band discontinuities and band widths of electrically conducting copolymers

    Kaur, Avneet; Bakhshi, A. K.

    2010-04-01

    The interest in copolymers stems from the fact that they present interesting electronic and optical properties leading to a variety of technological applications. In order to get a suitable copolymer for a specific application, genetic algorithm (GA) along with negative factor counting (NFC) method has recently been used. In this paper, we study the effect of change in the ratio of conduction band discontinuity to valence band discontinuity (Δ Ec/Δ Ev) on the optimum solution obtained from GA for model binary copolymers. The effect of varying bandwidths on the optimum GA solution is also investigated. The obtained results show that the optimum solution changes with varying parameters like band discontinuity and band width of constituent homopolymers. As the ratio Δ Ec/Δ Ev increases, band gap of optimum solution decreases. With increasing band widths of constituent homopolymers, the optimum solution tends to be dependent on the component with higher band gap.

  2. 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...

  3. 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.

  4. Effect of valence on the electromigration in silver

    It is shown that the apparent effective valence ZB** of a solute deduced from experiments differs from the true effective valence ZB* defined in the atomic models by a corrective term due to the 'vacancy flow effect'. The experimental results suggest that this corrective term is very important and that it is negative for transition elements; this hypothesis is confirmed for the case of iron in a copper matrix. For the elements to the right of silver in the periodic table, where the correction can be neglected, the effective valence of the solute varies linearly with z (z + 1), z being the difference between the valency of the solute and the solvent; in contrast, the further the solute is from the solvent in the periodic table the more nearly the electronic structure of the ion at the saddle point resembles that of the ion at the equilibrium position. (author)

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

    Schultze-Berndt, Eva, Felicity Meakins & Denise Angelo

    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 ...

  6. 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...

  7. Energy Dispersive XAFS in the High Energy Region at BL14B1 in SPring-8

    An energy dispersive XAFS (DXAFS) system has been constructed in the second optics hutch at BL14B1 in SPring-8. The system is composed of dispersive optics with a position sensitive detector and is distinguished by covering energy region as high as 80 keV. Below 40 keV, two plane mirrors were utilized in optics to eliminate higher order harmonics and to focus X-rays vertically by mechanically-bent devices. The X-rays diffracted by a polychromator have an energy band width of 0.5 ∼ 1.5 keV, and its spectrum is measured by a CCD camera. Time-resolved XANES spectra were detected near the La K-edge (38.934 keV) with the exposure time of 200 msec during reduction of LaCoO3 at 600 deg. C. The energy resolution of DXAFS spectra near the La K-edge is as good as the conventional XAFS spectrum, and changing the valence state of La was observed during the decomposition process clearly. The Pt K-edge (78.395 keV) DXAFS spectra for a Pt foil, was observed by summing 100 sets of spectrum whose each exposure time is 500 msec. An EXAFS oscillation was extracted up to wavenumber k = 14 Aa-1

  8. 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.

  9. Photonic Bands

    Sozuer, Huseyin Sami

    The propagation of electromagnetic waves in periodic dielectric media is studied. The convergence of the plane wave method is examined for different types of dielectric structures using two complementary methods. It is found that, although the two methods would yield the same band structure when the fields are expanded in an infinite series, they yield very different results when a finite number of terms are retained. This is attributed to the discontinuous nature of the dielectric function and of the electromagnetic fields. The poor convergence is responsible for many of the incorrect conclusions that have been drawn in earlier studies. It is shown that with a small number of plane wave basis, one can not only misidentify a pseudogap as a large gap, but also miss large gaps. The band structures of a variety of periodic structures are calculated. The connectedness of the dielectric components and the relative rms fluctuation of the dielectric function about its spatial average are found to be essential in observing a bandgap. One is led to dismiss the notion that the "roundness" of the Brillouin zone is of relevance. Two simple structures with the periodicity of the simple cubic lattice, amenable to microproduction at the submicron scale, are shown to have large gaps. The effective long wavelength dielectric constant is calculated and compared with the predictions of the effective medium and Maxwell-Garnett theories. When islands of one type of dielectric material are immersed in a host medium, the Maxwell-Garnett theory works well. On the other hand, when both materials are connected, the effective medium theory is reasonably accurate.

  10. Electronic Band Structure of Transparent Conductor: Nb-Doped Anatase TiO2

    Hitosugi, Taro; Kamisaka, Hideyuki; Yamashita, Koichi; Nogawa, Hiroyuki; Furubayashi, Yutaka; Nakao, Shoichiro; Yamada, Naoomi; Chikamatsu, Akira; Kumigashira, Hiroshi; Oshima, Masaharu; Hirose, Yasushi; Shimada, Toshihiro; Hasegawa, Tetsuya

    2008-11-01

    We have investigated electronic band structure of a transparent conducting oxide, Nb-doped anatase TiO2 (TNO), by means of first-principles band calculations and photoemission measurements. The band calculations revealed that Nb 4d orbitals are strongly hybridized with Ti 3d ones to form a d-nature conduction band, without impurity states in the in-gap region, resulting in high carrier density exceeding 1021 cm-3 and excellent optical transparency in the visible region. Furthermore, we confirmed that the results of valence band and core-level photoemission measurements are consistent with prediction by the present band calculations.

  11. Research on valence state and leaching rate of uranium in ores from Shihongtan uranium deposit and it's geological significance

    10 uranium ore samples, collected from exploration sections No.31 and No.39, Shihongtan uranium deposit, were tested for uranium content and valence states. The wide range of U4+/U6+ (0.82-1.8) indicates the variation of valence states and complexity of existing states of uranium at the ore deposit. The lixivial rates change regularly corresponding to different concentrations of lixiviant and lixiviating time. When the equilibrium is basically established, the lixivial rates of sample K01 and K02 are of stable values, which indicates the content of mobile uranium if no H2O2 is added, and the content of dissoluble uranium if H2O2 is added. Based on the geologic setting of the deposit and the characteristics of ores, the experiment results show that, the uranium in ores mainly exists in the form of dispersive adsorption, and can be leached during in-situ leach mining

  12. Valence photoionization and photoelectron–photoion coincidence (PEPICO) study of molecular LiCl and Li2Cl2

    Highlights: ► The valence photoelectron spectra of LiCl and Li2Cl2 are recorded and re-interpreted. ► Fragmentation following ionization is explored by electron–ion coincidence. ► Ab initio calculations are used to decide which fragmentation channels are accessible. ► Formulae are provided for Franck–Condon factors pertaining to transition states. -- Abstract: Molecular LiCl and Li2Cl2 have been studied in the vapor phase with valence photoelectron and photoelectron–photoion coincidence spectroscopies. These two techniques determine the binding energies in fundamentally different ways. Binding energies obtained from photoelectron spectra are usually taken as the vertical ionization energies of the corresponding electronic states. In cases with several overlapping bands, corresponding to different electronic states, the coincidence measurement can separate the bands if the respective final states fragment differently. This applies well to the monomer case. To facilitate the determination of state-specific ionization energies in the dimeric molecule, a theoretical Franck–Condon analysis has been carried out. Moreover, ab initio coupled-cluster and density-functional-theory calculations have been used to analyze the fragmentation pattern based on asymptotic dissociation energies. The fragmentation pattern is largely common to all the accessible valence-ionized states of the dimer, consistent with rapid conversion to the ionic ground state before fragmentation. However, the highest-lying state of Li2Cl2+, 2Ag, shows enhanced propensity for Li+ as dissociation product.

  13. Valence-band photoemission of the H-plasma annealed (100) textured CVD diamond surface

    Francz, G.; Kania, P.; Oelhafen, P.; Schedel-Niedrig, T.; Schlgl, R.; Locher, R.

    1996-10-01

    A (100) textured chemical vapor deposited (CVD) diamond thin film was exposed to a hydrogen plasma at 850C as a cleaning procedure and was subsequently investigated by X-ray absorption spectroscopy (XAS) and ultraviolet photoelectron spectroscopy (UPS) with synchrotron radiation in the range 30 eV < hv < 150 eV. The dominant feature of the UPS spectra between 30 and 60 eV excitation energy is the presence of a distinct peak at around 1.8 eV below the Fermi level. This feature can be identified as a surface state of the reconstructed diamond (100) surface. In analogy to reported UPS measurements of reconstructed natural diamonds of (100) orientation reported earlier, the results are discussed in terms of a surface reconstruction of the (100) textured CVD diamond film. The electronic properties of the (100) textured CVD diamond thin film are compared to the ones of annealed or H-plasma exposed natural diamond (100). The UPS measurements of a hydrogen-plasma exposed, reconstructed (100) textured CVD diamond surface discussed here are, to our knowledge, the first reported.

  14. 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.

  15. 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.

  16. Valence-band splitting in Mg/W(110) : Neither spin-orbit nor parity effect

    Shikin, A. M.; Rader, O.

    2007-08-01

    Spin-orbit coupling, e.g., in the form of the Rashba effect, is of high interest due to its role in novel spintronic devices. In connection with the question whether spin-orbit splittings can be induced in a thin film by a buried interface, there is a current controversy as to the origin of measured energy splittings in Mg quantum-well films on W(110) [C. Koitzsch , Phys. Rev. Lett. 95, 126401 (2005); F. Schiller , ibid. 95, 126402 (2005)]. This problem is resolved by comparing Mg/W(110) with Mg/Mo(110) data. At variance with both previous reports, strong interaction of Mg states with surface states of the substrate is identified as the origin of the observations in question.

  17. Modifications in the Si valence band after ion-beam-induced oxidation

    Alay, Josep Llus; Vandervorst, Wilfried

    1994-01-01

    The changes undergone by the Si surface after oxygen bombardment have special interest for acquiring a good understanding of the Si+-ion emission during secondary ion mass spectrometry (SIMS) analysis. For this reason a detailed investigation on the stoichiometry of the builtup surface oxides has been carried out using in situ x-ray photoemission spectroscopy (XPS). The XPS analysis of the Si 2p core level indicates a strong presence of suboxide chemical states when bombarding at angles of in...

  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. 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

  20. Multiplet-Splitting of the Quasi-Atomic-Like Core-Valence-Valence Auger Spectra of Zinc Metal

    Yuan, Jian-Min

    2001-10-01

    Multiplet-splitting of the quasi-atomic-like core-valence-valence (CVV) Auger spectra of zinc metal is calculated by explicitly considering the so-called hole-hole interaction in the final valence states of the Auger transition. We assume that before the Auger transition occurs, the occupied valence states relax to screen the core-hole which results in a redistribution of the valence electrons, in particular within the atom that contains a hole in the core. The supercell method is used to calculate the electronic states concerned by the Auger transition, which is accomplished by the self-consistent full-potential linearized augmented plane wave method. In each supercell, one atom is considered to have a core-hole and many others without it. Due to relaxation and screening, the valence states at the site of the Auger transition are more localized compared with those in the ground-state metal. The multiplet peaks of the quasi-atomic-like CVV Auger spectra of zinc metal are obtained by calculating the Auger transition matrix elements between the referred states.

  1. Pressure-induced valence change in YbAl[subscript 3]: A combined high-pressure inelastic x-ray scattering and theoretical investigation

    Kumar, Ravhi S.; Svane, Axel; Vaitheeswaran, G.; Kanchana, V.; Bauer, Eric D.; Hu, Michael; Nicol, Malcolm F.; Cornelius, Andrew L. (Aarhus); (UNLV); (CIW); (RITS); (LANL)

    2008-09-17

    High-resolution x-ray-absorption (XAS) experiments in the partial fluorescence yield mode (PFY) and resonant inelastic x-ray emission (RXES) measurements were performed on the intermediate-valence compound YbAl{sub 3} under pressure of up to 38 GPa. The results of the YbAl{sub 3} PFY-XAS and RXES studies show that the valence of Yb increases smoothly from 2.75 at ambient pressure to 2.93 at 38 GPa. In situ angle-dispersive synchrotron high-pressure x-ray-diffraction experiments carried out using a diamond cell at room temperature show that the ambient pressure cubic phase is stable up to 40 GPa. The results obtained from self-interaction corrected local spin density-functional calculations to understand the pressure effect on the Yb valence and compressibility are in good agreement with the experimental results.

  2. Pressure-induced valence change in YbAl3: a combined high pressure inelastic x-ray scattering and theoretical investigation

    Bauer, E D [Los Alamos National Laboratory; Kumar, R S [UNIV OF NV; Svane, A [UNIV OF AARHUS; Vaitheeswaran, G [ROYAL INST. OF TECHNOLOGY; Nicol, M F [UNIV OF NV; Kanchana, V [ROYAL INST OF TECHNOLOGY; Hu, M [HPCAT; Cornelius, A L [UNIV OF NV

    2008-01-01

    High resolution x-ray absorption (XAS) experiments in the partial fluorescence yield mode (PFY) and resonant inelastic x-ray emission (RXES) measurements under pressure were performed on the intermediate valence compound YbAl{sub 3} up to 38 GPa. The results of the Yb L{sub 3} PFY-XAS and RXES studies show a smooth valence increase in YbAl{sub 3} from 2.75 to 2.93 at ambient to 38 GPa. In-situ angle dispersive synchrotron high pressure x-ray diffraction experiments carried out using a diamond cell at room temperature to study the equation of state showed the ambient cubic phase stable up to 40 GPa. The results obtained from self-interaction corrected local spin density functional calculations to understand the pressure effect on the Yb valence and compressibility are in good agreement with the experimental results.

  3. Massive band gap variation in layered oxides through cation ordering.

    Balachandran, Prasanna V; Rondinelli, James M

    2015-01-01

    The electronic band gap is a fundamental material parameter requiring control for light harvesting, conversion and transport technologies, including photovoltaics, lasers and sensors. Although traditional methods to tune band gaps rely on chemical alloying, quantum size effects, lattice mismatch or superlattice formation, the spectral variation is often limited to Popper oxide. First-principles calculations show that ordering electrically charged [LaO](1+) and neutral [SrO](0) monoxide planes imposes internal electric fields in the layered oxides. These fields drive local atomic displacements and bond distortions that control the energy levels at the valence and conduction band edges, providing a path towards electronic structure engineering in complex oxides. PMID:25635516

  4. Underwater communication using weakly dispersive modal pulses

    Brown, Michael G.; Udovydchenkov, Ilya A.

    2013-09-01

    In the modal description of sound propagation, signal distortion is caused primarily by dispersion, which is largely controlled by the product I( m; f)β( m; f). Here m is mode number, f is acoustic frequency, I is the action and β is the waveguide invariant. A modal pulse with fixed m and variable f that satisfies Iβ ≈ 0 over the entire frequency band is referred to in this letter as a weakly dispersive modal pulse. The manner by which weakly dispersive modal pulses can be exploited in underwater communications applications is described and illustrated. The connection between weakly dispersive modal pulses and weakly divergent beams is discussed.

  5. 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,…

  6. Band termination and signature crossing observation in some rare-earth nuclei

    Predictions are very interesting features of moderately high angular momentum configurations as Band Termination, in nuclei with 10-12 valence particles outside the gadolinium 146Gd core. Which are made by core excitation or by promotion as the valence particles to the next shell. General properties of terminating bands are reviewed and exemplified on the observed high-angular momentum properties of 153Ho, 155Ho, 157Ho holmium nuclei. The very similar features are observed in the non-collective ones with N=88 isotones of dysprosium Dy, Erbium Er and tribium Yb nuclei.The spin contribution from different bands is calculated in terminating bands as well as more collective bands. The relation between the level energy minus rigid-rotor rotational energy versus spin for the yrast states is discussed and the plot serves to indicate that something interesting is happing above a certain value of (I). Above this value the nuclei seem to exhibit dominantly band termination behavior

  7. 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...

  8. All-Optical Reconstruction of Crystal Band Structure

    Vampa, G.; Hammond, T. J.; Thir, N.; Schmidt, B. E.; Lgar, F.; McDonald, C. R.; Brabec, T.; Klug, D. D.; Corkum, P. B.

    2015-11-01

    The band structure of matter determines its properties. In solids, it is typically mapped with angle-resolved photoemission spectroscopy, in which the momentum and the energy of incoherent electrons are independently measured. Sometimes, however, photoelectrons are difficult or impossible to detect. Here we demonstrate an all-optical technique to reconstruct momentum-dependent band gaps by exploiting the coherent motion of electron-hole pairs driven by intense midinfrared femtosecond laser pulses. Applying the method to experimental data for a semiconductor ZnO crystal, we identify the split-off valence band as making the greatest contribution to tunneling to the conduction band. Our new band structure measurement technique is intrinsically bulk sensitive, does not require a vacuum, and has high temporal resolution, making it suitable to study reactions at ambient conditions, matter under extreme pressures, and ultrafast transient modifications to band structures.

  9. 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)

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

    Dey, Anup, E-mail: a-dey2002@yahoo.com [Electronics and Communication Engineering Department, Kalyani Government Engineering College, Kalyani 741235 (India); Maiti, Biswajit [Physics Department, Kalyani Government Engineering College, Kalyani 741235 (India); Chanda, Debasree [Department of Engineering and Technological Studies, Kalyani University, Kalyani 741235 (India)

    2014-04-14

    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{sup ?}) 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, Hg{sub 1?x}Cd{sub x}Te, and In{sub 1?x}Ga{sub x}As{sub y}P{sub 1?y} lattice matched to InP, as example of IIIV 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.

  11. Nonequilibrium Green's function formulation of intersubband absorption for nonparabolic single-band effective mass Hamiltonian

    Kolek, Andrzej

    2015-05-01

    The formulas are derived that enable calculations of intersubband absorption coefficient within nonequilibrium Green's function method applied to a single-band effective-mass Hamiltonian with the energy dependent effective mass. The derivation provides also the formulas for the virtual valence band components of the two-band Green's functions which can be used for more exact estimation of the density of states and electrons and more reliable treatment of electronic transport in unipolar n-type heterostructure semiconductor devices.

  12. Valence QCD Connecting QCD to the Quark Model

    Liu Ke Feng; Draper, T; Leinweber, D; Sloan, J; Wilcox, W R; Woloshyn, R M

    1999-01-01

    A valence QCD theory is developed to study the valence quark properties of hadrons. To keep only the valence degrees of freedom, the pair creation through the Z graphs is deleted in the connected insertions; whereas, the sea quarks are eliminated in the disconnected insertions. This is achieved with a new ``valence QCD'' lagrangian where the action in the time direction is modified so that the particle and antiparticle decouple. The theory has the vector and axial $U(2N_F)$ symmetry in the particle-antiparticle space. Through lattice simulation, it appears that this is dynamically broken down to $U_q(N_F) \\times U_{\\bar{q}}(N_F)$. Furthermore, the lattice simulation reveals spin degeneracy in the hadron masses and SU(6) relations in the ratios of $F_A/D_A, F_S/D_S$, and $\\mu^n/\\mu^p$. This leads to an approximate $U_q(2N_F) \\times U_{\\bar{q}}(2N_F)$ symmetry which is the basis for the valence quark model. We find that the masses of N, $\\Delta, \\rho, \\pi, a_1$, and $a_0$ all drop precipitously compared to thei...

  13. Space-Valence Priming with Subliminal and Supraliminal Words

    UlrichAnsorge

    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.

  14. Contextual valence modulates the neural dynamics of risk processing.

    Zheng, Ya; Li, Qi; Wang, Kai; Wu, Haiyan; Liu, Xun

    2015-07-01

    A well-known bias in risky decision making is that most people tend to be risk averse when gains are salient but risk seeking when losses are salient. The present study addressed the neural dynamics of this process by recording ERPs during a gambling task in a gain and a loss context. Behaviorally, participants were found to be risk averse in the gain context but risk neutral in the loss context. During the anticipation stage, an increased stimulus-preceding negativity was elicited by high- versus low-risk choices in the gain but not the loss context. During the outcome-appraisal stage, the feedback-related negativity was larger after high- versus low-risk choices in the gain instead of the loss context. For the P300, an outcome valence effect (a larger P300 for gain vs. loss outcomes) emerged following the high- versus low-risk decisions in the gain but not the loss context. Our findings suggest that risk processing can be modulated by the context of valence during the anticipation stage and by both the contextual valence and the outcome valence during the outcome-appraisal stage, which may be driven by the motivational salience imposed by the context of valence. PMID:25664392

  15. Theory of Valence Transition in BiNiO_{3}.

    Naka, Makoto; Seo, Hitoshi; Motome, Yukitoshi

    2016-02-01

    Motivated by the colossal negative thermal expansion recently found in BiNiO_{3}, the valence transition accompanied by the charge transfer between the Bi and Ni sites is theoretically studied. We introduce an effective model for Bi-6s and Ni-3d 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 BiNiO_{3} and the systematic variation of valence states for a series of Bi and Pb perovskite oxides. PMID:26894723

  16. The relation between valence and arousal in subjective experience.

    Kuppens, Peter; Tuerlinckx, Francis; Russell, James A; Barrett, Lisa Feldman

    2013-07-01

    Affect is basic to many if not all psychological phenomena. This article examines 2 of the most fundamental properties of affective experience--valence and arousal--asking how they are related to each other on a moment to moment basis. Over the past century, 6 distinct types of relations have been suggested or implicitly presupposed in the literature. We critically review the available evidence for each proposal and argue that the evidence does not provide a conclusive answer. Next, we use statistical modeling to verify the different proposals in 8 data sets (with Ns ranging from 80 to 1,417) where participants reported their affective experiences in response to experimental stimuli in laboratory settings or as momentary or remembered in natural settings. We formulate 3 key conclusions about the relation between valence and arousal: (a) on average, there is a weak but consistent V-shaped relation of arousal as a function of valence, but (b) there is large variation at the individual level, so that (c) valence and arousal can in principle show a variety of relations depending on person or circumstances. This casts doubt on the existence of a static, lawful relation between valence and arousal. The meaningfulness of the observed individual differences is supported by their personality and cultural correlates. The malleability and individual differences found in the structure of affect must be taken into account when studying affect and its role in other psychological phenomena. PMID:23231533

  17. Electroencephalographic α-band and β-band correlates of perspective-taking and personal distress.

    Woodruff, Christopher Chad; Daut, Rachel; Brower, Michael; Bragg, Ashanti

    2011-10-26

    Perspective-taking and personal distress are argued to play contrasting roles in empathic processing, with perspective-taking promoting empathic concern and personal distress promoting egoistic motivations. Previous research has shown that emotionally negative valence imagery induced α and β power changes relative to neutral imagery and that α activity relates inversely to empathy. We therefore investigated the hypothesis that enhanced β is associated with personal distress and is accompanied by a correlation between α and perspective-taking. Participants viewed negative and neutral valence images from the International Affective Picture System and made judgments about their levels of concern for humans in each image. As predicted, greater β enhancement was associated with higher personal distress, whereas greater α-band suppression was associated with lower perspective-taking abilities. We suggest that these data support Batson's Empathy-Altruism hypothesis in which failure to adopt another person's perspective is related to greater personal distress. PMID:21918401

  18. Dispersion-Enhanced Laser Gyroscope

    Smith, David D.; Chang, Hongrok; Arissian, L.; Diels, J. C.

    2008-01-01

    We analyze the effect of a highly dispersive element placed inside a modulated optical cavity on the frequency and amplitude of the output modulation to determine the conditions for enhanced gyroscopic sensitivities. The element is treated as both a phase and amplitude filter, and the time-dependence of the cavity field is considered. Both atomic gases (two-level and multi-level) and optical resonators (single and coupled) are considered and compared as dispersive elements. We find that it is possible to simultaneously enhance the gyro scale factor sensitivity and suppress the dead band by using an element with anomalous dispersion that has greater loss at the carrier frequency than at the side-band frequencies, i.e., an element that simultaneously pushes and intensifies the perturbed cavity modes, e.g. a two-level absorber or an under-coupled optical resonator. The sensitivity enhancement is inversely proportional to the effective group index, becoming infinite at a group index of zero. However, the number of round trips required to reach a steady-state also becomes infinite when the group index is zero (or two). For even larger dispersions a steady-state cannot be achieved, and nonlinear dynamic effects such as bistability and periodic oscillations are predicted in the gyro response.

  19. Quantum-mechanical model for valence-electron emission from metal surfaces

    Electron emission from the conduction band of metal surfaces is studied under grazing scattering conditions. We investigate this process making use of the quantum-mechanical (QM) model to represent the electronic interactions within the binary collisional formalism. The QM approach is based on the use of the model potential and allows us to describe the main features of the metal surface. It provides a precise description of both one-electron states and surface induced potential. In this work, the approximation is employed to evaluate electron distributions for 100 keV protons impinging grazingly on the Al(111) surface. We have found that the realistic representation of the surface included in the QM model introduces substantial changes in the valence emission at low electron energies and intermediate ejection angles. The influence of the surface wake potential on the valence emission probability is also addressed. In order to compare with experiments, we add the contribution coming from atomic inner shells calculated with the field-distorted-wave approximation. Total theoretical results obtained with the QM model are in fairly good agreement with the available experimental data

  20. 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)

  1. 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

  2. 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

  3. 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

  4. 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.

  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. Hydrodynamic dispersion

    A dominant mechanism contributing to hydrodynamic dispersion in fluid flow through rocks is variation of travel speeds within the channels carrying the fluid, whether these be interstices between grains, in granular rocks, or cracks in fractured crystalline rocks. The complex interconnections of the channels ensure a mixing of those parts of the fluid which travel more slowly and those which travel faster. On a macroscopic scale this can be treated statistically in terms of the distribution of times taken by a particle of fluid to move from one surface of constant hydraulic potential to another, lower, potential. The distributions in the individual channels are such that very long travel times make a very important contribution. Indeed, while the mean travel time is related to distance by a well-defined transport speed, the mean square is effectively infinite. This results in an asymmetrical plume which differs markedly from a gaussian shape. The distribution of microscopic travel times is related to the distribution of apertures in the interstices, or in the microcracks, which in turn are affected in a complex way by the stresses acting on the rock matrix

  7. 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.

  8. Band Alignment and Optical Properties of (ZrO2)0.66(HfO2)0.34 Gate Dielectrics Thin Films on p-Si (100)

    Dahlang Tahir; Hee Jae Kang; Sven Tougaard

    2011-01-01

    (ZrO2)0.66(HfO2)0.34 dielectric films on p-Si (100) were grown by atomic layer deposition method, for which the conduction band offsets, valence band offsets and band gaps were obtained by using X-ray photoelectron spectroscopy and reflection electron energy loss spectroscopy. The band gap, valence and conduction band offset values for (ZrO2)0.66(HfO2)0.34 dielectric thin film, grown on Si substrate were about 5.34, 2.35 and 1.87 eV respectively. This band alignment was similar to that of ZrO...

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

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

  10. Valence-differential spectroscopy of Co-Fe cyanide films

    Moritomo, Y.; Nakada, F.; Kurihara, Y.

    2009-03-01

    Electrochromism is extensively investigated for practical application of display and memory devices. To develop the material, reliable information on the optical and electronic properties of the solid film is indispensable. Here, we propose valence-differential spectroscopy that can selectively extract the spectral components related to the oxidized/reduced metal site. We applied the spectroscopy to Co2+-Fe2+? and Co2+?-Fe2+ cyanide films with finely control of averaged valence (?) of the transition metal by external electric pulses. The spectroscopy revealed transition energy E, width ?, and oscillator strength f of the spectral components related to the transition metal.

  11. Lattice anomalies in CeNi unstable valence compound

    Neutron diffraction and X-ray absorption measurements have been performed to study the changes in the structure and the Ce valence between 10 K and 295 K. No evidence for a phase transition was obtained, but some nearest-neighbour distances have clear peculiarities in the temperature range of 100 K to 150 K. The valence of Ce increases continuously with decreasing temperature, which can explain neither the lattice anomalies nor the previously observed temperature dependence of the phonon frequencies. A correlation between the gap-like magnetic excitation spectrum formed at low temperatures and observed lattice anomalies is discussed. (orig.)

  12. 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

  13. Valence structure effects in the stopping of swift ions

    Sigmund, P.; Sharma, A.; Schinner, A.; Fettouhi, A.

    2005-04-01

    The valence structure of a material may affect the stopping of swift charged particles primarily via Z2 structure, atom-molecule differences, gas-solid differences and metal-insulator differences. These material effects have a common physical origin and can therefore be considered from a unified point of view. Theoretical arguments focus on the effect of binding and orbital motion of the target electrons as well as projectile screening and Barkas-Andersen effect. Generally, valence effects depend on the atomic number, charge state and velocity of the projectile. Reference is made to recent calculations on the basis of binary stopping theory as well as experimental findings.

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

    Hall, Eleanor R.; Pollock, Christopher J.; Bendix, Jesper; Collins, Terrence J.; Glatzel, Pieter; Debeer, Serena

    2014-01-01

    X-ray absorption spectroscopy (XAS) can provide detailed insight into the electronic and geometric structures of transition-metal active sites in metalloproteins and chemical catalysts. However, standard XAS spectra inherently represent an average contribution from the entire coordination...... environment with limited ligand selectivity. To address this limitation, we have investigated the enhancement of XAS features using valence-to-core (VtC)-detected XAS, whereby XAS spectra are measured by monitoring fluorescence from valence-to-core X-ray emission (VtC XES) events. VtC emission corresponds to...

  15. 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

  16. Detangling Flat Bands into Fano Lattices

    Flach, Sergej; Leykam, Daniel; Bodyfelt, Joshua D.; Matthies, P.; Desyatnikov, Anton S.

    2013-01-01

    Macroscopically degenerate flat bands (FB) in periodic lattices host compact localized states which appear due to destructive interference and local symmetry. Interference provides a deep connection between the existence of flat band states (FBS) and the appearance of Fano resonances for wave propagation. We introduce generic transformations detangling FBS and dispersive states into lattices of Fano defects. Inverting the transformation, we generate a continuum of FB models. Our procedure all...

  17. The Fermi surface and f-valence electron count of UPt3

    Combining old and new de Haas-van Alphen (dHvA) and magnetoresistance data, we arrive at a detailed picture of the Fermi surface of the heavy fermion superconductor UPt3. Our work was partially motivated by a new proposal that two 5f valence electrons per formula unit in UPt3 are localized by correlation effects-agreement with previous dHvA measurements of the Fermi surface was invoked in its support. Comprehensive comparison with our new observations shows that this 'partially localized' model fails to predict the existence of a major sheet of the Fermi surface, and is therefore less compatible with experiment than the originally proposed 'fully itinerant' model of the electronic structure of UPt3. In support of this conclusion, we offer a more complete analysis of the fully itinerant band structure calculation, where we find a number of previously unrecognized extremal orbits on the Fermi surface

  18. 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

  19. Properties of ternary rare earth REXY compounds with 18 valence electrons

    Ternary rare earth compounds REXY, where RE is a lanthanide element, Y a transition element and Z is an sp element, offer a large variety of structure types. Our research focuses on compounds LiGaGe and MgAgAs (C1b) structure which all have 18 valence electrons. Magnetic and resistivity measurements were used to examine some of these compounds. Most of the compounds order antiferromagnetic at low temperatures. While compounds with LiGaGe structure are metallic, many of the compounds with MgAgAs structure are semiconducting. Additionally for some of these compounds a metal-insulator transition was found. The metal-insulator transition temperature depends strongly on the preparation conditions. Both the magnetic ground states and the resistance behavior are in good agreement with electronic band structure calculations

  20. 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.

  1. Correlation effects in the valence ionization spectra of large conjugated molecules: p-Benzoquinone, anthracenequinone and pentacenequinone

    A review of an extensive series of theoretical studies of the valence one-electron and shake-up ionization spectra of polycyclic aromatic hydrocarbons is presented, along with new results for three planar quinone derivatives, obtained using one-particle Green's function (1p-GF) theory along with the so-called third-order algebraic diagrammatic construction [ADC(3)] scheme and the outer-valence Green's function (OVGF) approximation. These results confirm both for the π- and σ-band systems the rapid spreading, upon increasing system size, of many shake-up lines with significant intensities at outer-valence energies. Linear regressions demonstrate that with large conjugated molecules the location of the shake-up onset in the π-band system is merely determined by the energy of the frontier (HOMO, LUMO) orbitals. Electron pair removal effects are found to almost compensate the electron relaxation effects induced by ionization of π-levels, whereas the latter effects strongly dominate the ionization of more localized lone-pair (n) levels, and may lead to inversions of the energy order of Hartree-Fock (HF) orbitals. Therefore, although it increases upon a lowering of the HF band gap, and thus upon an increase of system size, the dependence of the one-electron ionization energies onto the quality of the basis set is lesser for π-levels than for σ-levels relating to electron lone pairs (n). Basis sets of triple- and quadruple-zeta quality are therefore required for treatments of the outermost π- and n-ionization energies approaching chemical accuracy [1 kcal/mol, i.e. 0.04 eV]. When 1p-GF theory invalidates Koopmans' theorem and the energy order of HF orbitals, a comparison with Kohn-Sham orbital energies confirms the validity of the meta-Koopmans' theorem for density functional theory.

  2. Correlation effects in the valence ionization spectra of large conjugated molecules: p-Benzoquinone, anthracenequinone and pentacenequinone

    Knippenberg, S. [Institut fuer Physikalische und Theoretische Chemie, Johann Wolfgang Goethe Universitaet Frankfurt, Max-von-Laue-Str. 7, 60438 Frankfurt am Main (Germany); Research Group Theoretical Chemistry, Department SBG, Hasselt University, Agoralaan, Gebouw D, B-3590 Diepenbeek (Belgium); Deleuze, M.S., E-mail: michael.deleuze@uhasselt.b [Research Group Theoretical Chemistry, Department SBG, Hasselt University, Agoralaan, Gebouw D, B-3590 Diepenbeek (Belgium)

    2010-05-15

    A review of an extensive series of theoretical studies of the valence one-electron and shake-up ionization spectra of polycyclic aromatic hydrocarbons is presented, along with new results for three planar quinone derivatives, obtained using one-particle Green's function (1p-GF) theory along with the so-called third-order algebraic diagrammatic construction [ADC(3)] scheme and the outer-valence Green's function (OVGF) approximation. These results confirm both for the pi- and sigma-band systems the rapid spreading, upon increasing system size, of many shake-up lines with significant intensities at outer-valence energies. Linear regressions demonstrate that with large conjugated molecules the location of the shake-up onset in the pi-band system is merely determined by the energy of the frontier (HOMO, LUMO) orbitals. Electron pair removal effects are found to almost compensate the electron relaxation effects induced by ionization of pi-levels, whereas the latter effects strongly dominate the ionization of more localized lone-pair (n) levels, and may lead to inversions of the energy order of Hartree-Fock (HF) orbitals. Therefore, although it increases upon a lowering of the HF band gap, and thus upon an increase of system size, the dependence of the one-electron ionization energies onto the quality of the basis set is lesser for pi-levels than for sigma-levels relating to electron lone pairs (n). Basis sets of triple- and quadruple-zeta quality are therefore required for treatments of the outermost pi- and n-ionization energies approaching chemical accuracy [1 kcal/mol, i.e. 0.04 eV]. When 1p-GF theory invalidates Koopmans' theorem and the energy order of HF orbitals, a comparison with Kohn-Sham orbital energies confirms the validity of the meta-Koopmans' theorem for density functional theory.

  3. Ultrafast dynamics. Attosecond band-gap dynamics in silicon.

    Schultze, Martin; Ramasesha, Krupa; Pemmaraju, C D; Sato, S A; Whitmore, D; Gandman, A; Prell, James S; Borja, L J; Prendergast, D; Yabana, K; Neumark, Daniel M; Leone, Stephen R

    2014-12-12

    Electron transfer from valence to conduction band states in semiconductors is the basis of modern electronics. Here, attosecond extreme ultraviolet (XUV) spectroscopy is used to resolve this process in silicon in real time. Electrons injected into the conduction band by few-cycle laser pulses alter the silicon XUV absorption spectrum in sharp steps synchronized with the laser electric field oscillations. The observed ~450-attosecond step rise time provides an upper limit for the carrier-induced band-gap reduction and the electron-electron scattering time in the conduction band. This electronic response is separated from the subsequent band-gap modifications due to lattice motion, which occurs on a time scale of 60 ± 10 femtoseconds, characteristic of the fastest optical phonon. Quantum dynamical simulations interpret the carrier injection step as light-field-induced electron tunneling. PMID:25504716

  4. Application of sum rule to the dispersion model of hydrogenated amorphous silicon

    Optical data obtained for a-Si:H films by ellipsometry and spectrophotometry in the wide photon energy range 0.046–8.9 eV are fitted using the analytical dispersion models based on the application of the sum rule. The models include all absorption processes ranging from phonon absorption in IR region to core electron excitations in X-ray region. They take into account the existence of extended and localized states of valence electrons and distinguish transitions to conduction band and higher energy electron states. It is demonstrated that a combination of optical measurements over the wide range, combined with reasonable assumptions about the optical response in regions where no experimental data are available can lead to dispersion models enabling to determine the mass density of the film. Comparing the density of states determined by tight-binding method with that obtained from optical data, it is shown that an excitonic effect is significant in a-Si:H and causes a redistribution of transition probability from higher energies to the broad peak centered at 3.5 eV. Moreover, it is suggested how to apply the sum rule in the commercial ellipsometric software implementing the Tauc–Lorentz model. - Highlights: • An approach based on sum rule is used to construct dispersion model of amorphous Si. • The model is expressed fully analytically and it is computationally efficient. • It covers spectral range from phonon absorption to core electron excitations. • Material parameters such as mass density are determined using optical measurements. • It is shown that excitonic effects play an important role in interband transitions

  5. 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...

  6. 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

  7. Border Crossing in "Multicultural Australia": A Study of Cultural Valence.

    Smolicz, J. J.; Hudson, D. M.; Secombe, M. J.

    1998-01-01

    Discusses "border crossing" by individuals who augment their cultural valence through acquiring competence in and positive attitudes toward other cultures. Reports on two studies carried out according to the principles of humanistic sociology and based on memoirs written by university graduates. (Author/VWL)

  8. 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

  9. 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.)

  10. Mixed-valence copper oxides: stoichiometry-Superconductivity relationships

    Among the mixed-valence copper oxides whose structure is related to the perovskite, only those with a bidimensional structure are superconductors. Relations between superconductivity and oxygen stoichiometry are described and studied for La2Cu04, YBa2Cu3O6.9 and YBa2Cu3O6.25 compounds

  11. 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

  12. 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…

  13. Social Learning Modulates the Lateralization of Emotional Valence

    Shamay-Tsoory, Simone G.; Lavidor, Michal; Aharon-Peretz, Judith

    2008-01-01

    Although neuropsychological studies of lateralization of emotion have emphasized valence (positive vs. negative) or type (basic vs. complex) dimensions, the interaction between the two dimensions has yet to be elucidated. The purpose of the current study was to test the hypothesis that recognition of basic emotions is processed preferentially by

  14. Congenital Constriction Band Syndrome

    Rajesh Gupta, Fareed Malik, Rishabh Gupta, M.A.Basit, Dara Singh

    2008-04-01

    Full Text Available Congenital constriction bands are anomalous bands that encircle a digit or an extremity. Congenitalconstriction band syndrome is rare condition and is mostly associated with other musculoskeletaldisorders.We report such a rare experience.

  15. Electronic Structure of b-Axis Oriented VO2 Thin Film with Mixed-Valence States Probed by Soft-X-ray Spectroscopy

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

    2015-06-01

    The electronic structure of b-axis oriented VO2 thin films in monoclinic phase with various thicknesses has been studied by soft-X-ray spectroscopy. The VO2 thin films show the mixed-valence V3+/V4+ state, which is created by oxygen vacancies. The V3+ state and oxygen vacancies increase with increasing film thickness. The thinnest film of 56 nm exhibits a metal-insulator transition (MIT) at 340 K, although thicker films of 126 and 155 nm do not exhibit MIT. The valence band structure around the Fermi level consists of V 3d eg? , a1g, and eg? bands. The bandwidths and spectral weights of the a1g and eg? bands are smaller in the thinnest film, which corresponds to the insulating phase at 300 K. The above results indicate that the mixed-valence states with oxygen vacancies are closely related to the MIT in the monoclinic phase of VO2 thin films.

  16. Plasmon bands in metallic nanostructures

    Inglesfield, J E; Kemp, R

    2004-01-01

    The photonic band structure of a three-dimensional lattice of metal spheres is calculated using an embedding technique, in the frequency range of the Mie plasmons. For a small filling factor of the spheres, Maxwell-Garnett theory gives an almost exact description of the dipole modes, and the multipole modes are fairly dispersionless. For a larger filling factor, crystal field effects modify the multipole frequencies, which show dispersion. These multipole bands are enclosed between the dipole modes. For touching spheres, there is a wide continuum of plasmon modes between zero frequency and the bulk metal plasmon frequency, which yield strong absorption of incident light. These plasmon modes are responsible for the blackness of colloidal silver.

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

    Basagni, Andrea; Vasseur, Guillaume; Pignedoli, Carlo A; Vilas-Varela, Manuel; Pea, 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

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

    2016-01-01

    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 products energy level alignment can be tuned without compromising the charge carriers mobility. PMID:26841052

  19. Calculation of Confined Phonon Spectrum in Narrow Silicon Nanowires Using the Valence Force Field Method

    Karamitaheri, Hossein; Neophytou, Neophytos; Taheri, Mohsen Karami; Faez, Rahim; Kosina, Hans

    2013-07-01

    We study the effect of confinement on the phonon properties of ultra-narrow silicon nanowires of side sizes of 1 nm to 10 nm. We use the modified valence force field (MVFF) method to compute the phononic dispersion and extract the density of states, the transmission function, the sound velocity, the ballistic thermal conductance, and boundary-scattering-limited diffusive thermal conductivity. We find that the phononic dispersion and the ballistic thermal conductance are functions of the geometrical features of the structures, i.e., the transport orientation and confinement dimension. The phonon group velocity and thermal conductance can vary by a factor of two depending on the geometrical features of the channel. The <110#x232A; nanowire has the highest group velocity and thermal conductance, whereas the <111#x232A; has the lowest. The <111#x232A; channel is thus the most suitable orientation for thermoelectric devices based on Si nanowires since it also has a large power factor. Our findings could be useful in the thermal transport design of silicon-based devices for thermoelectric and thermal management applications.

  20. 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...

  1. 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...

  2. A study of the valence shell electronic states of pyridazine by photoabsorption spectroscopy and time-dependent density functional theory calculations

    The valence shell electronic states of pyridazine have been studied experimentally, by recording the photoabsorption spectrum, and theoretically, by calculating oscillator strengths and excitation energies. The absolute photoabsorption cross section has been measured between 4 and 40 eV, using synchrotron radiation, and is dominated by prominent bands associated with intravalence transitions. In contrast, structure due to Rydberg excitations is weak. One Rydberg state, belonging to a series converging onto the X-tilde 2B2 state limit has been observed and assigned. The accompanying vibrational structure has been characterized by analogy with that in the corresponding photoelectron band. Vibrational progressions associated with Rydberg states belonging to one or more series converging onto the A-bar 2A2 state limit have also been observed. The absorption structure associated with these series is complex and only tentative assignments have been proposed for the Rydberg states. The time-dependent version of density functional theory has been used to calculate oscillator strengths and excitation energies for the optically allowed singletsinglet valence transitions and also to obtain the excitation energies for electric-dipole-forbidden and/or spin-forbidden transitions. The valence shell photoionization dynamics have been investigated theoretically by calculating photoelectron angular distributions and photoionization partial cross sections of the four outermost orbitals. In addition, the ground state outer valence electronic configuration has been obtained at the complete active space self-consistent field and the N-electron valence state perturbation theory to second-order levels of theory. (paper)

  3. Detangling Flat Bands via Fano Structures

    Bodyfelt, Joshua; Flach, Sergej; Leykam, Daniel; Desyatnikov, Anton; Matthies, Peter

    2014-03-01

    Translationally invariant lattices with flat bands (FB) in the band structure possess irreducible compact localized flat band states (FBS). The number of unit cells involved in one irreducible FBS defines the FB class of the model. For class 1, we transform and detangle the FBS and dispersive states into a Fano lattice. Inverting the scheme, we end up with a continuum of FB models for any FB class. In the case of an on-site disorder potential, the symmetric part lifts the FB degeneracy, keeping compact localization of FBS. The antisymmetric part yields Fano-induced Cauchy tails for the potential felt by the dispersive states. As a result, weak disorder enforces different energy dependent localization length scales, and highly nontrivial mode profiles at the FB energy. Scattering by perturbed FBS can then be understood as Fano resonance.

  4. 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…

  5. 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.

  6. 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...

  7. Tachyonic dispersion in coherent networks

    Chong, Y. D.; Rechtsman, M. C.

    2016-01-01

    We propose a technique to realize a tachyonic band structure in a coherent network, such as an array of coupled ring resonators. This is achieved by adding ‘PT symmetric’ spatially balanced gain and loss to each node of the network. In a square-lattice network, the quasi-energy bandstructure exhibits a tachyonic dispersion relation, centered at either the center or corner of the Brillouin zone. There is one tachyonic hyperboloid in each gap, unlike in PT-symmetric tight-binding honeycomb lattices where the hyperboloids occur in pairs. The dispersion relation can be probed by measuring the peaks in transmission across a finite network as the gain/loss parameter is varied.

  8. Tachyonic Dispersion in Coherent Networks

    Chong, Y D

    2015-01-01

    We propose a technique to realize a tachyonic band structure in a coherent network, such as an array of coupled ring resonators. This is achieved by adding "PT symmetric" spatially-balanced gain and loss to each node of the network. In a square-lattice network, the quasi-energy bandstructure exhibits a tachyonic dispersion relation, centered at either the center or corner of the Brillouin zone. There is one tachyonic hyperboloid in each gap, unlike in PT-symmetric tight-binding honeycomb lattices where the hyperboloids occur in pairs. The dispersion relation can be probed by measuring the peaks in transmission across a finite network as the gain/loss parameter is varied.

  9. 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

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

    Bogár, Ferenc, E-mail: bogar@sol.cc.u-szeged.hu [MTA-SZTE, Supramolecular and Nanostructured Materials Research Group of the Hungarian Academy of Sciences, University of Szeged, Dóm tér 8, 6720 Szeged (Hungary); Chair for Theoretical Chemistry and Laboratory of the National Foundation for Cancer Research, Friedrich–Alexander-University Erlangen–Nürnberg, Egerlandstr. 3, 91058 Erlangen (Germany); Bende, Attila, E-mail: bende@itim-cj.ro [Molecular and Biomolecular Physics Department, National Institute for Research and Development of Isotopic and Molecular Technologies, Str. Donath 65-103, C.P. 700, Cluj Napoca RO-400293 (Romania); Chair for Theoretical Chemistry and Laboratory of the National Foundation for Cancer Research, Friedrich–Alexander-University Erlangen–Nürnberg, Egerlandstr. 3, 91058 Erlangen (Germany); Ladik, János, E-mail: Janos.Ladik@chemie.uni-erlangen.de [Chair for Theoretical Chemistry and Laboratory of the National Foundation for Cancer Research, Friedrich–Alexander-University Erlangen–Nürnberg, Egerlandstr. 3, 91058 Erlangen (Germany)

    2014-06-13

    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.

  11. 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

  12. Automatic Dispersion Measurements of Helical Slow- Wave Structure

    S. J. Rao

    2000-01-01

    Full Text Available An experimental setup for computer-controlled automatic measurement of dispersion characteristi of helical slow-wave structures (SWSs has been described. A non-resonant perturbation technique was employed for this purpose. The dispersion characteristics of a practical X-Ku band helical SWSwere studied using this experimental setup. The experimental results have shown good agreement with analytical results obtained using an equivalent circuit approach for an X-Ku band helix SWS.

  13. Thermal evolution of the band edges of 6H-SiC: X-ray methods compared to the optical band gap

    Highlights: • Conduction band minima (CBM) of 6H-SiC are estimated with Si 2p XAS. • Valence band maxima (VBM) of 6H-SiC are estimated with non-resonant Si 2p XES. • Temperature-dependent VBM and CBM of 6H-SiC show asymmetric band gap closing. • XAS, XES and RIXS band gap estimates are compared with the optical band gap. • XAS + XES versus optical band gap provides core-excitonic screening energies. - Abstract: The band gap of semiconductors like silicon and silicon carbide (SiC) is the key for their device properties. In this research, the band gap of 6H-SiC and its temperature dependence were analyzed with silicon 2p X-ray absorption spectroscopy (XAS), X-ray emission spectroscopy (XES) and resonant inelastic X-ray scattering (RIXS) allowing for a separate analysis of the conduction-band minimum (CBM) and valence-band maximum (VBM) components of the band gap. The temperature-dependent asymmetric band gap shrinking of 6H-SiC was determined with a valence-band slope of +2.45 × 10−4 eV/K and a conduction-band slope of −1.334 × 10−4 eV/K. The apparent asymmetry, e.g., that two thirds of the band-gap shrinking with increasing temperature is due to the VBM evolution in 6H-SiC, is similar to the asymmetry obtained for pure silicon before. The overall band gap temperature-dependence determined with XAS and non-resonant XES is compared to temperature-dependent optical studies. The core-excitonic binding energy appearing in the Si 2p XAS is extracted as the main difference. In addition, the energy loss of the onset of the first band in RIXS yields to values similar to the optical band gap over the tested temperature range

  14. 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)

  15. Attosecond photoionization dynamics with stimulated core-valence transitions

    You, Jhih-An; Rohringer, Nina; Dahlström, Jan Marcus

    2016-03-01

    We investigate ionization of neon atoms by an isolated attosecond pump pulse in the presence of two coherent extreme ultraviolet or x-ray probe fields. The probe fields are tuned to a core-valence transition in the residual ion and induce spectral shearing of the photoelectron distributions. We show that the photoelectron-ion coincidence signal contains an interference pattern that depends on the temporal structure of the attosecond pump pulse and the stimulated core-valence transition. Many-body perturbation theory is used to compute "atomic response times" for the processes and we find strikingly different behavior for stimulation to the outer-core hole (2 p ↔2 s ) and stimulation to the inner-core hole (2 p ↔1 s ). The response time of the inner-core transition is found to be comparable to that of state-of-the-art laser-based characterization techniques for attosecond pulses.

  16. 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

  17. Realistic estimate of valence transversity distributions from inclusive dihadron production

    Radici, Marco; Bacchetta, Alessandro; Guagnelli, Marco

    2015-01-01

    We present an updated extraction of the transversity parton distribution based on the analysis of pion-pair production in deep-inelastic scattering off transversely polarized targets in collinear factorization. Data for proton and deuteron targets make it possible to perform a flavor separation of the valence components of the transversity distribution, using di-hadron fragmentation functions taken from the semi-inclusive production of two pion pairs in back-to-back jets in e+e- annihilation. The e+e- data from Belle have been reanalyzed using the replica method and a more realistic estimate of the uncertainties on the chiral-odd interference fragmentation function has been obtained. Then, the transversity distribution has been extracted by using the most recent and more precise COMPASS data for deep-inelastic scattering off proton targets. Our results represent the most accurate estimate of the uncertainties on the valence components of the transversity distribution currently available.

  18. Realistic estimate of valence transversity from dihadron production

    Radici, Marco

    2015-01-01

    We have updated our extraction of the transversity parton distribution based on the analysis of pion-pair production in deep-inelastic scattering off transversely polarized targets in collinear factorization. The most recent COMPASS data for proton and deuteron targets, complemented by previous HERMES data on the proton, make it possible to perform a flavor separation of the valence components of the transversity distribution, using di-hadron fragmentation functions taken from the semi-inclusive production of two pion pairs in back-to-back jets in $e^+ e^-$ annihilation. The $e^+ e^-$ data from BELLE have been reanalyzed to reach a more realistic estimate of the uncertainties on the chiral-odd interference fragmentation function. Our results represent the most accurate estimate of the uncertainties on the valence components of the transversity distribution currently available.

  19. Improved extraction of valence transversity distributions from inclusive dihadron production

    Radici, Marco; Courtoy, A.; Bacchetta, Alessandro; Guagnelli, Marco

    2015-05-01

    We present an updated extraction of the transversity parton distribution based on the analysis of pion-pair production in deep-inelastic scattering off transversely polarized targets in collinear factorization. Data for proton and deuteron targets make it possible to perform a flavor separation of the valence components of the transversity distribution, using di-hadron fragmentation functions taken from the semi-inclusive production of two pion pairs in back-to-back jets in e + e - annihilation. The e + e - data from Belle have been reanalyzed using the replica method and a more realistic estimate of the uncertainties on the chiral-odd interference fragmentation function has been obtained. Then, the transversity distribution has been extracted by using the most recent and more precise COMPASS data for deep-inelastic scattering off proton targets. Our results represent the most accurate estimate of the uncertainties on the valence components of the transversity distribution currently available.

  20. Unoccupied band structure of wurtzite GaN(0001)

    Valla, T.; Johnson, P.D. [Department of Physics, Brookhaven National Laboratory, Upton, New York 11973 (United States); Dhesi, S.S.; Smith, K.E. [Department of Physics, Boston University, Boston, Massachusetts 02215 (United States); Doppalapudi, D.; Moustakas, T.D. [Department of Electrical and Computer Engineering, Boston University, Boston, Massachusetts 02215 (United States); Shirley, E.L. [NIST, PHY B208, Gaithersburg, Maryland 20899 (United States)

    1999-02-01

    We report an inverse photoemission study of the unoccupied states of thin-film {ital n}-type wurtzite GaN. For incident electron energies below 30 eV, free-electron bands do not provide a good description of the initial state. However, using a calculated quasiparticle band structure for the initial state, we can obtain good agreement between our measurements and the calculated low-lying conduction bands. No evidence of unoccupied surface states is observed in the probed part of the Brillouin zone, confirming earlier angle resolved photoemission studies, which identified the surface states on GaN(0001) as occupied dangling bond states, resonant with the valence band. {copyright} {ital 1999} {ital The American Physical Society}

  1. 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.

  2. 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

  3. 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.

  4. 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

  5. Predicting the Valence of a Scene from Observers Eye Movements

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

  6. 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

  7. 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...

  8. Incautiously Optimistic: Positively-Valenced Cognitive Avoidance in Adult ADHD

    Knouse, Laura E; Mitchell, John T.

    2015-01-01

    Clinicians who conduct cognitive-behavioral therapy (CBT) targeting attention-deficit/hyperactivity disorder (ADHD) in adulthood have noted that their patients sometimes verbalize overly positive automatic thoughts and set overly optimistic goals. These cognitions are frequently related to failure to engage in compensatory behavioral strategies emphasized in CBT. In this paper, we offer a functional analysis of this problematic pattern, positively-valenced cognitive avoidance, and suggest met...

  9. Few-valence-particle excitations around doubly magic 132Sn

    Prompt γ-ray cascades in neutron-rich nuclei around doubly-magic 132Sn have been studied using a 248Cm fission source. Yrast states located in the N=82 isotones 134Te and 135I are interpreted as valence proton and neutron particle-hole core excitations with the help of shell model calculations employing empirical nucleon-nucleon interactions from both 132Sn and 208Pb regions. (orig.). With 1 fig

  10. Valence transition and superconductivity in the extended periodic Anderson model

    Phan, Van Nham

    2009-01-01

    In this thesis, an extended periodic Anderson model with an additional local Coulomb repulsion U f c between localized f electrons and conduction electrons is investigated by use of the projector-based renormalization method (PRM). First, it is shown that the model in one dimension shows a valence transition, which becomes sharper, when the energy of the f level approaches the Fermi level. The transition becomes also enhanced, when the hybridization V between the localized and conduction elec...

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

    Chang, Lei; Moutarde, Hervé; Roberts, Craig D; Rodríguez-Quintero, Jose; Tandy, Peter C

    2014-01-01

    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, $q^\\pi(x)$; namely, at a characteristic hadronic scale, $q^\\pi(x) \\sim (1-x)^2$ for $x\\gtrsim 0.85$; and the valence-quarks carry approximately two-thirds o...

  12. 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

  13. Spin Dynamics and Magnetic Ordering in Mixed Valence Systems

    Shapiro, S. M.; Bjerrum Møller, Hans; Axe, J. D.; Birgeneau, R. J.; Bucher, E.

    1978-01-01

    . 2 K. The magnetic phase diagram is understood as a successive domain reorientation and a metamagnetic phase transition for T less than 3 K with increasing field. The mixed valence nature manifests itself in a reduced moment and a markedly altered crystal field. Another sample of TmSe with a lattice......Neutron scattering measurements are reported on the mixed valence compounds Ce//1// minus //xTh//x and TmSe. The chi double prime (Q, omega ) as derived from the inelastic spectra of Ce//0//. //7//4Th//0//. //2//6 shows a peak in the gamma phase near 20. 0 meV and shifts abruptly to greater than 70....... 0 meV at the transition to the alpha phase. The temperature independence of the susceptibility within the gamma phase cannot be simply reconciled with the temperature dependence of the valence within the gamma phase. TmSe is shown to order in a type I antiferromagnetic structure below T//N similar 3...

  14. 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...

  15. Singular Valence Fluctuations at a Kondo Destroyed Quantum Critical Point

    Pixley, Jedediah; Kirchner, Stefan; Ingersent, Kevin; Si, Qimiao

    2012-02-01

    Recent experiments on the heavy fermion superconductor beta-YbAlB4 have indicated that this compound satisfies quantum critical scaling [1]. Motivated by the observation of mixed valency in this material [2], we study the Kondo destruction physics in the mixed-valence regime [3] of a particle-hole asymmetric Anderson impurity model with a pseudogapped density of states. In the vicinity of the quantum critical point we determine the finite temperature spin and charge susceptibilities by utilizing a continuous time quantum Monte Carlo method [4] and the numerical renormalization group. We show that this mixed-valence quantum critical point displays a Kondo breakdown effect. Furthermore, we find that both dynamic spin and charge susceptibilities obey frequency over temperature scaling, and that the static charge susceptibility diverges with a universal exponent. Possible implications of our results for beta-YbAlB4 are discussed. [1] Matsumoto et al, Science 331, 316 (2011). [2] Okawaet al, Physical Review Letters 104, 247201 (2010). [3] J. H. Pixley, S. Kirchner, Kevin Ingersent and Q. Si, arXiv:1108.5227v1 (2011). [4] M. Glossop, S. Kirchner, J. H. Pixley and Q. Si, Phys. Rev. Lett. 107, 076404 (2011).

  16. 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 basaltic melt composition), consistent with fO2 values obtained by assuming olivine-silica-iron metal (OSI) equilibrium. For the primary chromite-bearing-ureilites, the corresponding fO2 were estimated (again, assuming basaltic melt composition) to be ∼IW to IW+1.0, i.e., several orders of magnitude more oxidizing than the conditions estimated for the chromite-free ureilites. In terms of Fo and Cr valence properties, ureilites appear to form two groups rather than a single “Cr-valence (or fO2) vs. Fo” trend. The chromite-bearing ureilites show little variation in Fo (∼74-76) but significant variation in Cr valence, while the non-chromite-bearing ureilites show significant variation in Fo (∼77-95) and little variation in Cr valence. These groups are unrelated to petrologic type (i.e., olivine-pigeonite, olivine-orthopyroxene, or augite-bearing). The chromite-bearing ureilites also have lower contents of Cr in olivine than most non-chromite-bearing ureilites, consistent with predictions based on Cr olivine/melt partitioning in spinel saturated vs. non-spinel-saturated systems. Under the assumption that at magmatic temperatures graphite-gas equilibria controlled fO2 at all depths on the ureilite parent body, we conclude: (1) that ureilite precursor materials having the Fo and Cr valence properties now observed in ureilites are unlikely to have been preserved during planetary processing; and (2) that the Fo and Cr valence properties now observed in ureilites are consistent with having been established by high-temperature carbon redox control over a range of depths on a plausible-sized ureilite parent body. The apparent limit on ureilite Fo values around 74-76 suggests that the precursor material(s) had bulk mg# ⩾ that of LL chondrites.

  17. 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

  18. Predicting the Valence of a Scene from Observers Eye Movements

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

  19. 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

  20. Interface-induced gap states and band-structure lineup at TiO2 heterostructures and Schottky contacts

    Mönch, Winfried

    2010-01-01

    The band-structure lineup at semiconductor interfaces is explained by the continuum of the intrinsic interface-induced gap states (IFIGS) which derive from the complex band structures of the semiconductors. Hence, the valence-band offsets of semiconductor heterostructures and the barrier heights of metal-semiconductor or Schottky contacts are composed of a zero-charge transfer and an electrostatic-dipole term, which are determined by the IFIGS's branch-point energies and the electronegativity difference of the two materials in contact, respectively. The analysis of experimental valence-band offsets at TiO2 heterostructures yields the p-type branch-point energy of TiO2 as 2.34±0.41 eV. This empirical value also explains the experimental valence-band offsets of TiO2/Si double heterostructures with SiO2, Al2O3, and Si3N4 interlayers and of metal-TiO2 Schottky contacts. The experimental valence-band offsets of Si3N4 heterostructures yield the p-type branch-point energy of this insulator as 1.53±0.11 eV.

  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. 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.

  3. Mixed-valence copper oxides: stoichiometry-Superconductivity relationships. Les oxydes de cuivre a valence mixte: relations stoechiometrie - supraconductivite

    Raveau, B.; Michel, C. (Institut des Sciences de la Matiere du Rayonnement (ISMRA), 14 - Caen (FR))

    1989-01-01

    Among the mixed-valence copper oxides whose structure is related to the perovskite, only those with a bidimensional structure are superconductors. Relations between superconductivity and oxygen stoichiometry are described and studied for La{sub 2}Cu0{sub 4}, YBa{sub 2}Cu{sub 3}O{sub 6.9} and YBa{sub 2}Cu{sub 3}O{sub 6.25} compounds.

  4. 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.

  5. 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

  6. Heterojunction band offsets and dipole formation at BaTiO3/SrTiO3 interfaces

    We used a complement of photoemission and cathodoluminescence techniques to measure formation of the BaTiO3 (BTO) on SrTiO3 (STO) heterojunction band offset grown monolayer by monolayer by molecular beam epitaxy. X-ray photoemission spectroscopy (XPS) provided core level and valence band edge energies to monitor the valence band offset in-situ as the first few crystalline BTO monolayers formed on the STO substrate. Ultraviolet photoemission spectroscopy (UPS) measured Fermi level positions within the band gap, work functions, and ionization potentials of the growing BTO film. Depth-resolved cathodoluminescence spectroscopy measured energies and densities of interface states at the buried heterojunction. Kraut-based XPS heterojunction band offsets provided evidence for STO/BTO heterojunction linearity, i.e., commutativity and transitivity. In contrast, UPS and XPS revealed a large dipole associated either with local charge transfer or strain-induced polarization within the BTO epilayer

  7. Comparative studies on photonic band structures of diamond and hexagonal diamond using the multiple scattering method

    Photonic band structures are investigated for both diamond and hexagonal diamond crystals composed of dielectric spheres, and absolute photonic band gaps (PBGs) are found in both cases. In agreement with both Karathanos and Moroz's calculations, a large PBG occurs between the eighth and ninth bands in diamond crystal, but a PBG in hexagonal diamond crystal is found to occur between the sixteenth and seventeenth bands because of the doubling of dielectric spheres in the primitive cell. To explore the physical mechanism of how the photonic band gap might be broadened, we have compared the electric field distributions (|E|2) of the 'valence' and 'conduction' band edges. Results show that the field intensity for the 'conduction' band locates in the inner core of the sphere while that of the 'valence' band concentrates in the outer shell. With this motivation, double-layer spheres are designed to enhance the corresponding photonic band gaps; the PBG is increased by 35% for the diamond structure, and 14% for the hexagonal diamond structure

  8. Gold atomic clusters extracting the valence electrons to shield the carbon monoxide passivation on near-monolayer core-shell nanocatalysts in methanol oxidation reactions.

    Chen, Tsan-Yao; Li, Hong Dao; Lee, Guo-Wei; Huang, Po-Chun; Yang, Po-Wei; Liu, Yu-Ting; Liao, Yen-Fa; Jeng, Horng-Tay; Lin, Deng-Sung; Lin, Tsang-Lang

    2015-06-21

    Atomic-scale gold clusters were intercalated at the inter-facet corner sites of Pt-shell Ru-core nanocatalysts with near-monolayer shell thickness. We demonstrated that these unique clusters could serve as a drain of valence electrons in the kink region of the core-shell heterojunction. As jointly revealed by density functional theory calculations and valence band spectra, these Au clusters extract core-level electrons to the valence band. They prevent corrosion due to protonation and enhance the tolerance of CO by increasing the electronegativity at the outermost surface of the NCs during the methanol oxidation reaction (MOR). In these circumstances, the retained current density of Pt-shell Ru-core NCs is doubled in a long-term (2 hours) MOR at a fixed voltage (0.5 V vs. SCE) by intercalating these sub-nanometer gold clusters. Such novel structural confinement provides a possible strategy for developing direct-methanol fuel cell (DMFC) modules with high power and stability. PMID:25991582

  9. Dispersive waves and caustics

    Arthur D. Gorman

    1985-03-01

    Full Text Available The Lagrange manifold (WKB formalism enables the determination of the asymptotic series solution of linear, non-dispersive wave equations at turning points. The formalism is adapted to include those equations which model dispersive waves.

  10. Band parameters of phosphorene

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

    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...

  11. Nucleon and pion distribution functions in the valence region

    An experimental and theoretical perspective is provided on the behavior of unpolarized distribution functions for the nucleon and pion on the valence-quark domain, namely, Bjorken x(greater-or-similar sign)0.4. This domain is a key to much of hadron physics; e.g., a hadron is defined by its flavor content and that is a valence-quark property. Furthermore, its accurate parametrization is crucial to the provision of reliable input for large collider experiments. The focus is on experimental extractions of distribution functions via electron and muon inelastic scattering, and from Drell-Yan interactions; and on theoretical treatments that emphasize an explanation of the distribution functions, providing an overview of major contemporary approaches and issues. Valence-quark physics is a compelling subject, which probes at the heart of our understanding of the standard model. There are numerous outstanding and unresolved challenges, which experiment and theory must confront. In connection with experiment, an explanation that an upgraded Jefferson Laboratory facility is well suited to provide new data on the nucleon is provided, while a future electron-ion collider could provide essential new data for the mesons. There is also great potential in using Drell-Yan interactions, at FNAL, CERN, J-PARC, and GSI, to push into the large-x domain for both mesons and nucleons. Furthermore, it is argued that explanation, in contrast to modeling and parametrization, requires a widespread acceptance of the need to adapt theory: to the lessons learnt already from the methods of nonperturbative quantum-field theory and a fuller exploitation of those methods.

  12. 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.

  13. Characterization of Dispersive Soils

    S. V. Dinesh; Puvvadi V. Sivapullaiah; T. S. Umesh

    2011-01-01

    Dispersive soils which occur in many parts of the world are easily erodible and segregate in water pose serious problems of stability of earth and earth retaining structures. The mechanism of dispersivity of soils is reasonably well understood. However there is simple method to identify the dispersivity of the soils and even more difficult to quantify the dispersivity. Visual classification, Atterberg’s limits and particle size analysis do not provide sufficient basis to differentiate between...

  14. 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

  15. Pion and kaon valence-quark parton distribution functions

    Nguyen, Trang; Roberts, Craig D; Tandy, Peter C

    2011-01-01

    A rainbow-ladder truncation of QCD's Dyson-Schwinger equations, constrained by existing applications to hadron physics, is employed to compute the valence-quark parton distribution functions of the pion and kaon. Comparison is made to pi-N Drell-Yan data for the pion's u-quark distribution and to Drell-Yan data for the ratio u_K(x)/u_\\pi(x): the environmental influence of this quantity is a parameter-free prediction, which agrees well with existing data. Our analysis unifies the computation of distribution functions with that of numerous other properties of pseudoscalar mesons.

  16. Crystal growth of mixed-valence ammonium vanadates

    A new method has been developed for the synthesis of mixed-valence ammonium vanadate crystals. Single crystals of (NH4)2V3O8 were synthesized on a large scale by hydrothermal reduction of NH4VO3 in ethanol-H2O solutions in the presence of triblock copolymer Pluronic P123. The crystals are shining thin plates with (001) cleavage planes. Calcination of the (NH4)2V3O8 crystals at 300 C or above resulted in pure phases of V2O5. (copyright 2007 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  17. 1D valence bond solids in a magnetic field

    Iaizzi, Adam; Sandvik, Anders W.

    2015-09-01

    A Valence bond solid (VBS) is a nonmagnetic, long-range ordered state of a quantum spin system where local spin singlets are formed in some regular pattern. We here study the competition between VBS order and a fully polarized ferromagnetic state as function of an external magnetic field in a one-dimensional extended Heisenberg model—the J-Q2 model— using stochastic series expansion (SSE) quantum Monte Carlo simulations with directed loop updates. We discuss the ground state phase diagram.

  18. Dispersion y dinamica poblacional

    Dispersal behavior of fruit flies is appetitive. Measures of dispersion involve two different parameter: the maximum distance and the standard distance. Standard distance is a parameter that describes the probalility of dispersion and is mathematically equivalent to the standard deviation around ...

  19. Detangling Flat Bands into Fano Lattices

    Flach, Sergej; Bodyfelt, Joshua D; Matthies, P; Desyatnikov, Anton S

    2013-01-01

    Macroscopically degenerate flat bands (FB) in periodic lattices host compact localized states which appear due to destructive interference and local symmetry. Interference provides a deep connection between the existence of flat band states (FBS) and the appearance of Fano resonances for wave propagation. We introduce generic transformations detangling FBS and dispersive states into lattices of Fano defects. Inverting the transformation, we generate a continuum of FB models. Our procedure allows us to systematically treat perturbations such as disorder and explain the emergence of energy-dependent localization length scaling in terms of Fano resonances.

  20. Detangling flat bands into Fano lattices

    Flach, Sergej; Leykam, Daniel; Bodyfelt, Joshua D.; Matthies, Peter; Desyatnikov, Anton S.

    2014-02-01

    Macroscopically degenerate flat bands (FB) in periodic lattices host compact localized states which appear due to destructive interference and local symmetry. Interference provides a deep connection between the existence of flat band states (FBS) and the appearance of Fano resonances for wave propagation. We introduce generic transformations detangling FBS and dispersive states into lattices of Fano defects. Inverting the transformation, we generate a continuum of FB models. Our procedure allows us to systematically treat perturbations such as disorder and explain the emergence of energy-dependent localization length scaling in terms of Fano resonances.

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

    We have studied the effect of the valence electron concentration, on the bulk modulus and the chemical bonding in Ta2AC and Zr2AC (A=Al, Si, and P) by means of ab initio calculations. Our equilibrium volume and the hexagonal ratio (c/a) agree well (within 2.7% and 1.2%, respectively) with previously published experimental data for Ta2AlC. The bulk moduli of both Ta2AC and Zr2AC increase as Al is substituted with Si and P by 13.1% and 20.1%, respectively. This can be understood since the substitution is associated with an increased valence electron concentration, resulting in band filling and an extensive increase in cohesion

  2. 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.

  3. Wide band systems

    Baier, Paul Walter; Kleinhempel, Werner

    Most radio communication systems being presently introduced are digital systems. Depending on the transmission bandwidth relative to the information rate, such systems can be divided into the class of narrow band systems and wide band systems. The advantages that wide band systems offer under adverse propagation conditions are studied. After introducing digital information transmission, digital wide band systems are defined on the basis of the used transmission signal forms and are compared with narrow band systems. The need for the application of wide band systems is pointed out referring to information theory, with the resistance against noise and interference as well as the capabilities of multiple access and selective addressing being addressed. Different types of wide band systems including spread spectrum are presented. The quantitative treatment of propagation problems in narrow band and wide band systems due to time variant multipath propagation is tackled and the potential of wide band systems in combatting propagation effects is shown. It is explained that properly designed spread spectrum systems are less affected by multipath reception than narrow band systems.

  4. Electronic band structure of ZnO-rich highly mismatched ZnO{sub 1?x}Te{sub x} alloys

    Ting, M.; Jaquez, M. [Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Mechanical Engineering Department, University of California, Berkeley, California 94720 (United States); Reis, R. dos [National Center for Electron Microscopy, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Dubon, O. D. [Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Materials Science and Engineering Department, University of California, Berkeley, California 94720 (United States); Mao, S. S. [Mechanical Engineering Department, University of California, Berkeley, California 94720 (United States); Yu, K. M. [Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Department of Physics and Materials Science, City University of Hong Kong, Kowloon (Hong Kong); Walukiewicz, W. [Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)

    2015-03-02

    We synthesized ZnO{sub 1?x}Te{sub x} alloys with Te composition x?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 ZnO{sub 1?x}Te{sub x} alloys.

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

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

    2016-03-14

    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 〈r(n)〉 (-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. PMID:26979680

  7. Tunable topological valence in nematic shells on spherocylindrical colloidal particles.

    de Oliveira, E J L; de Oliveira, I N; Lyra, M L; Mirantsev, L V

    2016-01-01

    We perform molecular dynamics simulations of the orientational ordering on nematic shells delimited by spherocylindrical nanoscopic colloidal particles. We show that under conditions of degenerate planar anchoring, the equilibrium director field structure in these shells exhibits pairs of +1/2 topological defects at the poles of spherical cups in the absence of an external electric field. In addition, a certain number of pairs of 1/2 defects occurs on the spherical cups far from the poles, thus resulting in a total of eight valence spots. A strong field applied along the main spherocylindrical axis removes the 1/2 defect pairs while it coalesces the polar ones into a single +1 topological defect. A strong transverse field destroys all defects on the spherical cups but generates four +1/2 defects in the cylindrical part. Therefore, an external field can be used to control the number of valence centers in spherocylindrical nematic shells, thus unveiling their capability of acting as multivalent building blocks for nanophotonic devices. PMID:26871131

  8. 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.

  9. 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

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

    Christensen, Justin

    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...

  11. A time-based account of the perception of odor objects and valences.

    Olofsson, Jonas K; Bowman, Nicholas E; Khatibi, Katherine; Gottfried, Jay A

    2012-10-01

    Is human odor perception guided by memory or emotion? Object-centered accounts predict that recognition of unique odor qualities precedes valence decoding. Valence-centered accounts predict the opposite: that stimulus-driven valence responses precede and guide identification. In a speeded response time study, participants smelled paired odors, presented sequentially, and indicated whether the second odor in each pair belonged to the same category as the first (object evaluation task) or whether the second odor was more pleasant than the first (valence evaluation task). Object evaluation was faster and more accurate than valence evaluation. In a complementary experiment, participants performed an identification task, in which they indicated whether an odor matched the previously presented word label. Responses were quicker for odors preceded by semantically matching, rather than nonmatching, word labels, but results showed no evidence of interference from valence on nonmatching trials. These results are in accordance with object-centered accounts of odor perception. PMID:22961773

  12. Band gap engineering via doping: A predictive approach

    Andriotis, Antonis N., E-mail: andriot@iesl.forth.gr [Institute of Electronic Structure and Laser, FORTH, P.O. Box 1527, 71110 Heraklio, Crete (Greece); Menon, Madhu, E-mail: super250@uky.edu [Department of Physics and Astronomy and Center for Computational Sciences, University of Kentucky, Lexington, Kentucky 40506 (United States)

    2015-03-28

    We employ an extension of Harrison's theory at the tight binding level of approximation to develop a predictive approach for band gap engineering involving isovalent doping of wide band gap semiconductors. Our results indicate that reasonably accurate predictions can be achieved at qualitative as well as quantitative levels. The predictive results were checked against ab initio ones obtained at the level of DFT/SGGA?+?U approximation. The minor disagreements between predicted and ab initio results can be attributed to the electronic processes not incorporated in Harrison's theory. These include processes such as the conduction band anticrossing [Shan et al., Phys. Rev. Lett. 82, 1221 (1999); Walukiewicz et al., Phys. Rev. Lett. 85, 1552 (2000)] and valence band anticrossing [Alberi et al., Phys. Rev. B 77, 073202 (2008); Appl. Phys. Lett. 92, 162105 (2008); Appl. Phys. Lett. 91, 051909 (2007); Phys. Rev. B 75, 045203 (2007)], as well as the multiorbital rehybridization. Another cause of disagreement between the results of our predictive approach and the ab initio ones is shown to be the result of the shift of Fermi energy within the impurity band formed at the edge of the valence band maximum due to rehybridization. The validity of our approach is demonstrated with example applications for the systems GaN{sub 1?x}Sb{sub x}, GaP{sub 1?x}Sb{sub x}, AlSb{sub 1?x}P{sub x}, AlP{sub 1?x}Sb{sub x}, and InP{sub 1?x}Sb{sub x}.

  13. Effective Lagrangian and equations for valence quark and gluon Green's functions

    Starting from the QCD Lagrangian and separating background and valence degrees of freedom, one arrives at the effective Lagrangian for valence quarks and gluons. Each term in the Lagrangian contains a product of valence quark and gluon operators acting at the end of the fundamental or adjoint string, made of background field. Simple procedure is described how to obtain from the Lagrangian self-coupled equations for quark and gluon Green's function

  14. 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...

  15. The Respective Impact of Stimulus Valence and Processing Fluency on Evaluative Judgments in Stereotype Disconfirmation

    Schubert, Lisa

    2013-01-01

    Both specific stimulus valence and unspecific processing dynamics can influence evaluative responses. Eight experiments investigated their respective influence on evaluative judgments in the domain of stereotyping. Valence of stereotypic information and consistency-driven fluency were manipulated in an impression formation paradigm. When information about the to-be-evaluated target person was strongly valenced, no effects of consistency-driven fluency were observed. Higher cognitive processes...

  16. 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...

  17. 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.

  18. 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

  19. 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 ?m, 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.

  20. 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

  1. 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.)

  2. Integrated neural representations of odor intensity and affective valence in human amygdala.

    Winston, Joel S; Gottfried, Jay A; Kilner, James M; Dolan, Raymond J

    2005-09-28

    Arousal and valence are proposed to represent fundamental dimensions of emotion. The neural substrates for processing these aspects of stimuli are studied widely, with recent studies of chemosensory processing suggesting the amygdala processes intensity (a surrogate for arousal) rather than valence. However, these investigations have assumed that a valence effect in the amygdala is linear such that testing valence extremes is sufficient to infer responses across valence space. In this study, we tested an alternative hypothesis, namely that valence responses in the amygdala are nonlinear. Using event-related functional magnetic resonance imaging, we measured amygdala responses to high- and low-concentration variants of pleasant, neutral, and unpleasant odors. Our results demonstrate that the amygdala exhibits an intensity-by-valence interaction in olfactory processing. In other words, the effect of intensity on amygdala activity is not the same at all levels of valence. Specifically, the amygdala responds differentially to high (vs low)-intensity odor for pleasant and unpleasant smells but not for neutral smells. This implies that the amygdala codes neither intensity nor valence per se, but a combination that we suggest reflects the overall emotional value of a stimulus. PMID:16192380

  3. The valence shell electronic states of trimethylene sulphide studied by photoabsorption and ab initio multireference configuration interaction calculations

    The absolute photoabsorption cross section of trimethylene sulphide has been measured between threshold and 30 eV using monochromated synchrotron radiation. Below the ionization threshold the spectrum exhibits numerous sharp peaks associated with Rydberg states belonging to series converging onto the X-tilde2B limit. At excitation energies above the ionization threshold at 8.655 eV intravalence transitions play a dominant role, resulting in the appearance of prominent broad bands. Ab initio multireference configuration interaction calculations have been performed to obtain excitation energies for valence electron transitions into Rydberg or virtual valence orbitals. These theoretical predictions have enabled assignments to be proposed for most of the structure due to Rydberg series converging onto the X-tilde2B1 limit. The calculations show that configuration interaction is important in the description of many of the excited states. This is particularly evident close to threshold where the theoretical results suggest that the observed, highly irregular, structure may be attributed to two Rydberg transitions and an intravalence transition. The calculations also establish that both of the dipole allowed 4b1 → nda1 B1 Rydberg series should contribute to the absorption spectrum.

  4. 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

  5. Valence-electronic effect on low-temperature phase stability of the omega phase

    Low-temperature phase stability of the omega phase of BCC binary Ti alloys and Zr alloys has been expected qualitatively by first-principles population analysis of the molecular orbitals. The analysis was performed using the cluster models with 3d or 4d transition elements for binary-alloying. The results show that the positive overlap population in the valence band tends to shift downward along the energy axis as the e/a ratio is increased. This tendency implies no electronic contribution to the stability of the Zr-Ti system, having the minimum ratio, 4. To confirm this expectation, electron diffraction was carried out on single-crystal Zr-50 at.% Ti, and also Ti-24 mass% V used as the reference. The superlattice reflections of the omega phase, given by the BCC reduced wavevector q (2/3+Δ,2/3+Δ,2/3+Δ), were observed at ∼100 K and room temperature. The results indicate that temperature dependence of the intensity distribution of the Zr alloy is much less significant than that of the Ti alloy. The x-ray diffraction measurements were also done on single-crystal Zr-30 at.% Ti, -35 at.% Ti, -50 at.% Ti to double check the temperature dependence. The results provide a feature which is quite similar to that obtained by the electron diffraction. All experimental results are found consistent with those of the population analysis

  6. High resolution electron momentum spectroscopy of the valence orbitals of water

    The development of a third-generation electron momentum spectrometer with significantly improved energy and momentum resolutions at Tsinghua University (ΔE = 0.45-0.68 eV, Δθ = ±0.53o and Δφ = ±0.84o) has enabled a reinvestigation of the valence orbital electron momentum distributions of H2O with improved statistical accuracy. The measurements have been conducted at impact energies of 1200 eV and 2400 eV in order to check the validity of the plane wave impulse approximation. The obtained ionization spectra and electron momentum distributions have been compared with the results of computations carried out with Hartree Fock [HF] theory, density functional theory in conjunction with the standard B3LYP functional, one-particle Green's function [1p-GF] theory along with the third-order algebraic diagrammatic construction scheme [ADC(3)], symmetry adapted cluster configuration interaction [SAC-CI] theory, and a variety of multi-reference [MR-SDCI, MR-RSPT2, MR-RSPT3] theories. The influence of the basis set on the computed momentum distributions has been investigated further, using a variety of basis sets ranging from 6-31G to the almost complete d-aug-cc-pV6Z basis set. A main issue in the present work pertains to a shake-up band of very weak intensity at 27.1 eV, of which the related momentum distribution was analyzed for the first time. The experimental evidences and the most thorough theoretical calculations demonstrate that this band borrows its ionization intensity from the 2a1 orbital

  7. High resolution electron momentum spectroscopy of the valence orbitals of water

    Ning, C.G. [Department of Physics and Key Laboratory of Atomic and Molecular NanoSciences of MOE, Tsinghua University, Beijing 100084 (China); Hajgato, B. [Research Group of Theoretical Chemistry, Department SBG, Hasselt University, Agoralaan Gebouw D, B-3590 Diepenbeek (Belgium); Huang, Y.R. [Department of Physics and Key Laboratory of Atomic and Molecular NanoSciences of MOE, Tsinghua University, Beijing 100084 (China); Research Group of Theoretical Chemistry, Department SBG, Hasselt University, Agoralaan Gebouw D, B-3590 Diepenbeek (Belgium); Zhang, S.F.; Liu, K.; Luo, Z.H. [Department of Physics and Key Laboratory of Atomic and Molecular NanoSciences of MOE, Tsinghua University, Beijing 100084 (China); Knippenberg, S. [Research Group of Theoretical Chemistry, Department SBG, Hasselt University, Agoralaan Gebouw D, B-3590 Diepenbeek (Belgium); Deng, J.K. [Department of Physics and Key Laboratory of Atomic and Molecular NanoSciences of MOE, Tsinghua University, Beijing 100084 (China)], E-mail: djk-dmp@tsinghua.edu.cn; Deleuze, M.S. [Research Group of Theoretical Chemistry, Department SBG, Hasselt University, Agoralaan Gebouw D, B-3590 Diepenbeek (Belgium)], E-mail: michael.deleuze@uhasselt.be

    2008-01-22

    The development of a third-generation electron momentum spectrometer with significantly improved energy and momentum resolutions at Tsinghua University ({delta}E = 0.45-0.68 eV, {delta}{theta} = {+-}0.53{sup o} and {delta}{phi} = {+-}0.84{sup o}) has enabled a reinvestigation of the valence orbital electron momentum distributions of H{sub 2}O with improved statistical accuracy. The measurements have been conducted at impact energies of 1200 eV and 2400 eV in order to check the validity of the plane wave impulse approximation. The obtained ionization spectra and electron momentum distributions have been compared with the results of computations carried out with Hartree Fock [HF] theory, density functional theory in conjunction with the standard B3LYP functional, one-particle Green's function [1p-GF] theory along with the third-order algebraic diagrammatic construction scheme [ADC(3)], symmetry adapted cluster configuration interaction [SAC-CI] theory, and a variety of multi-reference [MR-SDCI, MR-RSPT2, MR-RSPT3] theories. The influence of the basis set on the computed momentum distributions has been investigated further, using a variety of basis sets ranging from 6-31G to the almost complete d-aug-cc-pV6Z basis set. A main issue in the present work pertains to a shake-up band of very weak intensity at 27.1 eV, of which the related momentum distribution was analyzed for the first time. The experimental evidences and the most thorough theoretical calculations demonstrate that this band borrows its ionization intensity from the 2a{sub 1} orbital.

  8. The impact of surface and retardation losses on valence electron energy-loss spectroscopy

    The inelastic scattering of fast electrons transmitting thin foils of silicon (Si), silicon nitride (Si3N4), gallium arsenide (GaAs), gallium nitride (GaN) and cadmium selenide (CdSe) was analyzed using dielectric theory. In particular, the impact of surface and bulk retardation losses on valence electron energy-loss spectroscopy (VEELS) was studied as a function of the foil thickness. It is shown that for the materials analyzed, surface and retardation losses can cause a systematic, thickness-dependent modulation of the dielectric volume losses, which can hamper the determination of the bulk dielectric data as well as the identification of band-gap and interband transition energies by VEELS. For Si and GaAs, where the dielectric function is strongly peaked with high absolute values, retardation losses lead to additional intensity maxima in the spectrum. For thin films of these materials (below ?100 nm), the additional intensity maxima are related to retardation effects due to the finite size of the sample leading to the excitation of guided light modes. For thicker films, exceeding about 200 nm, the intensity maxima are caused by bulk retardation losses, i.e., Cerenkov losses. Although thickness-dependent modulations were observed for Si3N4, GaN and CdSe, the form of the dielectric functions and their lower maxima, means that for TEM samples <100 nm thick, the band-gap energies of these materials can be accurately identified by VEELS. Guidelines are given that allow for forecasting the impact of surface and retardation losses on VEELS

  9. 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.

  10. 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

  11. Polaron action for multimode dispersive phonon systems

    Kornilovitch, Pavel

    2005-01-01

    Path-integral approach to the tight-binding polaron is extended to multiple optical phonon modes of arbitrary dispersion and polarization. The non-linear lattice effects are neglected. Only one electron band is considered. The electron-phonon interaction is of the density-displacement type, but can be of arbitrary spatial range and shape. Feynman's analytical integration of ion trajectories is performed by transforming the electron-ion forces to the basis in which the phonon dynamical matrix ...

  12. Electron Hopping through Double-Exchange Coupling in a Mixed-Valence Diiminobenzoquinone-Bridged Fe2 Complex.

    Gaudette, Alexandra I; Jeon, Ie-Rang; Anderson, John S; Grandjean, Fernande; Long, Gary J; Harris, T David

    2015-10-01

    The ability of a benzoquinonoid bridging ligand to mediate double-exchange coupling in a mixed-valence Fe2 complex is demonstrated. Metalation of the bridging ligand 2,5-di(2,6-dimethylanilino)-3,6-dibromo-1,4-benzoquinone (LH2) with Fe(II) in the presence of the capping ligand tris((6-methyl-2-pyridyl)methyl)amine (Me3TPyA) affords the dinuclear complex [(Me3TPyA)2Fe(II)2(L)](2+). The dc magnetic measurements, in conjunction with X-ray diffraction and Mssbauer spectroscopy, reveal the presence of weak ferromagnetic superexchange coupling between Fe(II) centers through the diamagnetic bridging ligand to give an S = 4 ground state. The ac magnetic susceptibility measurements, collected in a small dc field, show this complex to behave as a single-molecule magnet with a relaxation barrier of U(eff) = 14(1) cm(-1). The slow magnetic relaxation in the Fe(II)2 complex can be switched off through one-electron oxidation to the mixed-valence congener [(Me3TPyA)2Fe2(L)](3+), where X-ray diffraction and Mssbauer spectroscopy indicate a metal-centered oxidation. The dc magnetic measurements show an S = 9/2 ground state for the mixed-valence complex, stemming from strong ferromagnetic exchange coupling that is best described considering electron hopping through a double-exchange coupling mechanism, with a double-exchange parameter of B = 69(4) cm(-1). In accordance with double-exchange, an intense feature is observed in the near-infrared region and is assigned as an intervalence charge-transfer band. The rate of intervalence electron hopping is comparable to that of the Mssbauer time scale, such that variable-temperature Mssbauer spectra reveal a thermally activated transition from a valence-trapped to detrapped state and provide an activation energy for electron hopping of 63(8) cm(-1). These results demonstrate the ability of quinonoid ligands to mediate electron hopping between high-spin metal centers, by providing the first example of an Fe complex that exhibits double-exchange through an organic bridging ligand and the largest metal-metal separation yet observed in any metal complex with double-exchange coupling. PMID:26375161

  13. Localization of weakly disordered flat band states

    Leykam, Daniel; Desyatnikov, Anton S; Flach, Sergej

    2016-01-01

    Certain tight binding lattices host macroscopically degenerate flat spectral bands. Their origin is rooted in local symmetries of the lattice, with destructive interference leading to the existence of compact localized eigenstates. A recent study of a particular one-dimensional lattice [EPL 105, 30001 (2014)] showed that weak diagonal disorder hybridizes compact eigenstates with dispersive bands, leading to Fano resonances, Cauchy-tailed effective disorder potentials, and a loss of single parameter scaling. Here we generalize to different classes of flat band lattices in one and two dimensions as well as off-diagonal disorder, revealing different scaling exponents for the Anderson localization length and confirming the broad applicability of the underlying Fano-Cauchy physics.

  14. 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.

  15. 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.

  16. 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.)

  17. 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

  18. 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.)

  19. 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.

  20. Error estimate for the valence approximation to lattice QCD

    A Monte Carlo algorithm is used to calculate msub(N)/msub(rho), msub(?)/msub(rho), msub(q)msub(rho)/msub(?)2, fsub(?)/msub(rho), fsub(rho)/msub(rho) and #betta#sub(mo) for lattice QCD with the number of flavors Nsub(f) of quarks contributing virtual loops given by zero, the valence approximation, and with Nsub(f) chosen, in effect to be -2. The difference between corresponding pairs of quantities with Nsub(f) of zero and Nsub(f) of -2 we take to be an estimate of the difference between the value for a realistic theory with Nsub(f) of +2 and for the approximate theory with Nsub(f) of zero. The changes in mass ratios and #betta#sub(mo) are consistent with zero and typically (20 +- 20)% while decay constant ratios change by as much as (88 +- 24)%. (orig.)