Sample records for valence band dispersion

  1. Valence holes observed in nanodiamonds dispersed in water. (United States)

    Petit, Tristan; Pflüger, Mika; Tolksdorf, Daniel; Xiao, Jie; Aziz, Emad F


    Colloidal dispersion is essential for most nanodiamond applications, but its influence on nanodiamond electronic properties remains unknown. Here we have probed the electronic structure of oxidized detonation nanodiamonds dispersed in water by using soft X-ray absorption and emission spectroscopies at the carbon and oxygen K edges. Upon dispersion in water, the π* transitions from sp(2)-hybridized carbon disappear, and holes in the valence band are observed.

  2. Valence holes observed in nanodiamonds dispersed in water (United States)

    Petit, Tristan; Pflüger, Mika; Tolksdorf, Daniel; Xiao, Jie; Aziz, Emad F.


    Colloidal dispersion is essential for most nanodiamond applications, but its influence on nanodiamond electronic properties remains unknown. Here we have probed the electronic structure of oxidized detonation nanodiamonds dispersed in water by using soft X-ray absorption and emission spectroscopies at the carbon and oxygen K edges. Upon dispersion in water, the π* transitions from sp2-hybridized carbon disappear, and holes in the valence band are observed.Colloidal dispersion is essential for most nanodiamond applications, but its influence on nanodiamond electronic properties remains unknown. Here we have probed the electronic structure of oxidized detonation nanodiamonds dispersed in water by using soft X-ray absorption and emission spectroscopies at the carbon and oxygen K edges. Upon dispersion in water, the π* transitions from sp2-hybridized carbon disappear, and holes in the valence band are observed. Electronic supplementary information (ESI) available: Experimental methods, details on XAS/XES normalization and background correction procedures. See DOI: 10.1039/c4nr06639a

  3. Characterization of the valence and conduction bands in Si nanocrystals (United States)

    van Buuren, T.; Terminello, L.; Chase, L.; Callcott, T.; Grush, M.


    Silicon nanocrystals with a mean diameter between 1 and 4 nm were produced by thermal evaporation of Si in Ar buffer gas and deposited on a substrate. The size-distribution and diameter of the clusters were characterized by atomic force microscopy. The valence and conduction band edges of the Si nanocrystals were measured in-situ using soft x-ray emission (SXE) and absorption (XAS) spectroscopies. The valence band of the smallest Si nanocrystals is shifted by much as 0.7 eV relative to bulk Si. Significant changes in the shape of the spectra are also observed between the Si nanocrytals and bulk Si. We interpret the shift and changes in the spectra of the valence band as resulting from an altered electronic band structure in the confined Si structures. A smaller but proportional shift of the conduction band to higher energy is also observed in the XAS spectra of the silicon nanostructures. We compare the experimentally measured bandgap to recent electronic structure calculations and find, that the experimentally measured bandgap is smaller than that predicted by theory. Work supported by the U.S. Department of Energy, BES-Materials Sciences, under Contract W-7405-ENG-48.

  4. Nonideal anion displacement, band gap variation, and valence band splitting in Cu-In-Se compounds

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    Reena Philip, Rachel [Solid State Physics Laboratory, Department of Physics, Cochin University of Science and Technology, Kochi-682022 Kerala (India)]. E-mail:; Pradeep, B. [Solid State Physics Laboratory, Department of Physics, Cochin University of Science and Technology, Kochi-682022 Kerala (India)


    Polycrystalline thin films of ternary chalcopyrite CuInSe{sub 2} and defect compounds CuIn{sub 3}Se{sub 5} and CuIn{sub 5}Se{sub 8} are prepared in vacuum by three-source coevaporation method. Structural and optical characterizations of the films are done using X-ray diffraction (XRD), energy-dispersive X-ray analysis (EDAX), and optical absorbance spectra measurements. With variation in the composition of CuInSe{sub 2}, a change over from p-type to n-type conductivity is observed (as noted by the hot probe method). The deformation parameters and the anion displacements are calculated from the X-ray diffraction data, and the cation-anion bond lengths are deduced. The dependence of band gap variation on nonideal anion displacement in the ternary compounds and the effect of Se-p-Cu-d repulsion on band gap are studied. The threefold optical structure observed in the fundamental absorption region of the absorption spectra is analysed to extract the valence band splitting parameters. Hopfields quasi-cubic model adapted for chalcopyrites with tetragonal deformation is used to determine the crystal field splittings and spin orbit splittings, and the linear hybridization model is used to calculate the percentage of d-orbital and p-orbital contribution to hybridization in the compounds under consideration.

  5. Valence-band photoemission intensities in thorium dioxide

    Energy Technology Data Exchange (ETDEWEB)

    Ellis, W.P.; Boring, A.M.; Cox, L.E.; Cowan, R.D.; Arko, A.J. (Los Alamos National Lab., NM (USA)); Allen, J.W. (Michigan Univ., Ann Arbor, MI (USA). Dept. of Physics); Pate, B.B.; Lindau, I. (Stanford Univ., CA (USA). Synchrotron Radiation Lab.)


    Resonant photoemission spectra of the O 2p-derived valence band of insulating ThO{sub 2} are compared to linear muffin-tin orbital (LMTO) density-of-state (DOS) and XPS intensity calculations. At Th 5d core-level threshold energies (85 {le} hv {le} 120 eV), resonance is greatest at the bottom of the O 2p band where calculated p/d hybrid states are greatest; p/f hybrid content is weak by comparison. We conclude that the dominant hybridization is between O 2p states and Th 6d. (author).

  6. Relaxation and cross section effects in valence band photoemission spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    McFeely, F.R.


    Various problems relating to the interpretation of valence band x-ray photoemission (XPS) spectra of solids are discussed. The experiments and calculations reported herein deal with the following questions: (1) To what extent do many-body effects manifest themselves in an XPS valence band spectrum, and thus invalidate a direct comparison between the photoemission energy distribution, I(E), and the density of states, N(E), calculated on the basis of ground-state one-electron theory. (2) The effect of the binding-energy-dependent photoemission cross section on I(E) at XPS energies. (3) In favorable cases indicated by (1) and (2) we examine the effect of the interaction of the crystal field with the apparent spin-orbit splittings of core levels observed in XPS spectra. (4) The use of tight binding band structure calculations to parameterize the electronic band structure from XPS and other data is described. (5) The use of high energy angle-resolved photoemission on oriented single crystals to gain orbital symmetry information is discussed. (6) The evolution of the shape of the photoemission energy distribution (of polycrystalline Cu) as a function of photon energy from 50 less than or equal h less than or equal 175 is discussed.

  7. Valence and conduction band structure of the quasi-two-dimensional semiconductor Sn S2 (United States)

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


    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.

  8. The Role of Fermi Resonance in Formation of Valence Band of Water Raman Scattering

    Directory of Open Access Journals (Sweden)

    Sergey A. Burikov


    Full Text Available The role of Fermi resonance in formation of valence band of water Raman scattering was investigated. Simultaneous measurement of characteristics of bending and valence bands of water in D2O solutions, KBr, and KCl and using genetic algorithms in conjunction with variation methods allowed increasing accuracy of estimation of Fermi resonance coupling constant and of Fermi resonance contribution into formation of water Raman valence band.

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

    Energy Technology Data Exchange (ETDEWEB)

    Kozyukhin, S., E-mail: [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)


    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.

  10. Electronic and thermoelectric properties of van der Waals materials with ring-shaped valence bands (United States)

    Wickramaratne, Darshana; Zahid, Ferdows; Lake, Roger K.


    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.

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

    Energy Technology Data Exchange (ETDEWEB)

    Wickramaratne, Darshana, E-mail:, E-mail:; Lake, Roger K., E-mail:, E-mail: [Laboratory for Terahertz and Terascale Electronics, Department of Electrical and Computer Engineering, University of California, Riverside, California 92521 (United States); Zahid, Ferdows [Department of Physics and the Center of Theoretical and Computational Physics, The University of Hong Kong, Pokfulam Road, Hong Kong (China)


    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 Bi{sub 2}Se{sub 3}, 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 Bi{sub 2}Se{sub 3} is described. Analytical models provide insight into the layer dependent trends that are relatively consistent for all of these few-layer materials. Vertically biased bilayer graphene could serve as an experimental test-bed for measuring these effects.

  12. Valence band structure of strained Si/(111)Si1-xGex

    Institute of Scientific and Technical Information of China (English)


    The strained Si techique has been widely adopted in the high-speed and high-performance devices and circuits. Based on the valence band E-k relations of strained Si/(111)Si1-xGex, the valence band and hole effective mass along the [111] and [-110] directions were obtained in this work. In comparison with the relaxed Si, the valence band edge degeneracy was partially lifted, and the significant change was observed band structures along the [111] and [-110] directions, as well as in its corresponding hole effective masses with the increasing Ge fraction. The results obtained can provide valuable references to the investigation concerning the Si-based strained devices enhancement and the conduction channel design related to stress and orientation.

  13. Valence band hybridization in N-rich GaN1-xAsx alloys

    Energy Technology Data Exchange (ETDEWEB)

    Wu, J.; Walukiewicz, W.; Yu, K.M.; Denlinger, J.D.; Shan, W.; Ager III, J.W.; Kimura, A.; Tang, H.F.; Kuech, T.F.


    We have used photo-modulated transmission and optical absorption spectroscopies to measure the composition dependence of interband optical transitions in N-rich GaN{sub 1-x}As{sub x} alloys with x up to 0.06. The direct bandgap gradually decreases as x increases. In the dilute x limit, the observed band gap approaches 2.8 eV; this limiting value is attributed to a transition between the As localized level, which has been previously observed in As-doped GaN at 0.6 eV above the valence band maximum in As-doped GaN, and the conduction band minimum. The structure of the valence band of GaN{sub 1-x}As{sub x} is explained by the hybridization of the localized As states with the extended valence band states of GaN matrix. The hybridization is directly confirmed by soft x-ray emission experiments. To describe the electronic structure of the GaN{sub 1-x}As{sub x} alloys in the entire composition range a linear interpolation is used to combine the effects of valence band hybridization in N-rich alloys with conduction band anticrossing in As-rich alloys.

  14. The Synthesis of NiO/TiO2 Heterostructures and Their Valence Band Offset Determination

    Directory of Open Access Journals (Sweden)

    Z. H. Ibupoto


    Full Text Available In this work, a heterojunction based on p-type NiO/n-type TiO2 nanostructures has been prepared on the fluorine doped tin oxide (FTO glass substrate by hydrothermal method. Scanning electron microscopy (SEM and X-Ray diffraction techniques were used for the morphological and crystalline arrays characterization. The X-ray photoelectron spectroscopy was employed to determine the valence-band offset (VBO of the NiO/TiO2 heterojunction prepared on FTO glass substrate. The core levels of Ni 2p and Ti 2p were utilized to align the valence-band offset of p-type NiO/n-type TiO2 heterojunction. The valence band offset was found to be ∼0.41 eV and the conduction band was calculated about ∼0.91 eV. The ratio of conduction band offset and the valence-band offset was found to be 2.21.

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

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


    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.

  16. Determining binding energies of valence-band electrons in insulators and semiconductors via lanthanide spectroscopy

    NARCIS (Netherlands)

    Dorenbos, P.


    Models and methods to determine the absolute binding energy of 4f-shell electrons in lanthanide dopants will be combined with data on the energy of electron transfer from the valence band to a lanthanide dopant. This work will show that it provides a powerful tool to determine the absolute binding e

  17. Correlation effects in the valence bands of ferromagnetic semiconductor EuS


    Sharma, A; Nolting, W.


    We present a many body analysis of the multi-band Kondo lattice model. The study is then combined with the first principles TB-LMTO band structure calculations, in order to investigate the temperature dependent correlation effects in the 3$\\textit{p}$ valence bands of the ferromagnetic semiconductor EuS. Some of the physical properties of interest like the quasi-particle density of states (Q-DOS), spectral density (SD) and quasi-particle band structure (Q-BS) are calculated and discussed. The...

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

    Energy Technology Data Exchange (ETDEWEB)

    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


    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.

  19. Cooper pairing in the insulating valence band in iron-based superconductors (United States)

    Hu, Lun-Hui; Chen, Wei-Qiang; Zhang, Fu-Chun


    Conventional Cooper pairing arises from attractive interaction of electrons in the metallic bands. A recent experiment on Co-doped LiFeAs shows superconductivity in the insulating valence band, which is evolved from a metallic hole band upon doping. Here we examine this phenomenon by studying superconductivity in a three-orbital Hamiltonian relevant to the doped LiFeAs. We show explicitly that Cooper pairing of the insulating hole band requires a finite pairing interaction strength. For strong coupling, the superconductivity in the hole band is robust against the sink of the hole band below the Fermi level. Our theory predicts a substantial upward shift of the chemical potential in the superconducting transition for Co-doped LiFeAs.

  20. Effect of Surface Defect States on Valence Band and Charge Separation and Transfer Efficiency (United States)

    Xu, Juan; Teng, Yiran; Teng, Fei


    Both energy band and charge separation and transfer are the crucial affecting factor for a photochemical reaction. Herein, the BiOCl nanosheets without and with surface bismuth vacancy (BOC, V-BOC) are prepared by a simple hydrothermal method. It is found that the new surface defect states caused by bismuth vacancy have greatly up-shifted the valence band and efficiently enhanced the separation and transfer rates of photogenerated electron and hole. It is amazing that the photocatalytic activity of V-BOC is 13.6 times higher than that of BOC for the degradation methyl orange (MO). We can develop an efficient photocatalyst by the introduction of defects.

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

    Energy Technology Data Exchange (ETDEWEB)

    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)


    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)

  2. Convergence of valence bands for high thermoelectric performance for p-type InN (United States)

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


    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.

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

    Energy Technology Data Exchange (ETDEWEB)

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


    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.

  4. Alternative structure of TiO2 with higher energy valence band edge (United States)

    Coh, Sinisa; Yu, Peter Y.; Aoki, Yuta; Saito, Susumu; Louie, Steven G.; Cohen, Marvin L.


    We propose an alternative structure of TiO2 anatase that has a higher energy oxygen p -like valence band maximum than pristine TiO2 anatase and thus has a much better alignment with the water splitting levels. This alternative structure is unique when considering a large subspace of possible structural distortions of TiO2 anatase. We propose two routes towards this state and argue that one of them might have been realized in the recently discovered so-called black TiO2.

  5. Determination of a natural valence-band offset - The case of HgTe and CdTe (United States)

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


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

  6. Electronic structure of the valence band of II--VI wide band gap semiconductor interfaces



    In this work we present the electronic band structure for (001)--CdTe interfaces with some other II--VI zinc blende semiconductors. We assume ideal interfaces. We use tight binding Hamiltonians with an orthogonal basis ($s p^3 s^*$). We make use of the well--known Surface Green's Function Matching method to calculate the interface band structure. In our calculation the dominion of the interface is constituted by four atomic layers. We consider here anion--anion interfaces only. We have includ...

  7. Core levels, valence band structure and unoccupied states of clean InN surfaces

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    Himmerlich, Marcel; Eisenhardt, Anja; Schaefer, Juergen A.; Krischok, Stefan [Institut fuer Physik and Institut fuer Mikro- und Nanotechnologien, TU Ilmenau (Germany)


    In this study we used a surface analytics system directly connected to a MBE growth module to study the surface properties of thin InN films. The samples were prepared by plasma assisted molecular beam epitaxy on GaN/Al{sub 2}O{sub 3}(0001) templates and exhibited a 2 x 2 reconstruction after growth. The prepared samples were analysed by photoelectron spectroscopy as well as electron energy loss spectroscopy (EELS). For the occupied states, a very good agreement to available theoretical calculations is found. Although, the valence band maximum is located at 1.6 eV, indicating strong downward band bending of {proportional_to}0.9 eV, photoemission is detected up to E{sub F}. This indicates that the Fermi level is pinned above the conduction band minimum, as recently predicted. The spin-orbit splitting of the In 4d level at 17.8 eV could be resolved using He II radiation. Furthermore, from the fine structure of the secondary electron cascade peak we extract the energy of different unoccupied states 0 eV to 9 eV above the vacuum level. These measurements enable us to identify features in the InN EELS spectra, with a loss energy larger than 16 eV, as interband transitions from the In 4d level.

  8. A low-temperature study of manganese-induced ferromagnetism and valence band convergence in tin telluride (United States)

    Chi, Hang; Tan, Gangjian; Kanatzidis, Mercouri G.; Li, Qiang; Uher, Ctirad


    SnTe is renowned for its promise in advancing energy-related technologies based on thermoelectricity and for its topological crystalline insulator character. Here, we demonstrate that each Mn atom introduces ˜4 μB (Bohr magneton) of magnetic moment to Sn1-xMnxTe. The Curie temperature TC reaches ˜14 K for x = 0.12, as observed in the field dependent hysteresis of magnetization and the anomalous Hall effect. In accordance with a modified two-band electronic Kane model, the light L-valence-band and the heavy Σ-valence-band gradually converge in energy with increasing Mn concentration, leading to a decreasing ordinary Hall coefficient RH and a favorably enhanced Seebeck coefficient S at the same time. With the thermal conductivity κ lowered chiefly via point defects associated with the incorporation of Mn, the strategy of Mn doping also bodes well for efficient thermoelectric applications at elevated temperatures.

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

    Energy Technology Data Exchange (ETDEWEB)

    Reza Shojaei, S.H.; Morini, Filippo; Deleuze, Michael S., E-mail:


    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)

  10. Effects of lattice-mismatch induced built-in strain on the valence band properties of wurtzite ZnO/Zn{sub 1-x}Mg{sub x}O quantum well heterostructures

    Energy Technology Data Exchange (ETDEWEB)

    Zitouni, K.; Kadri, A. [Laboratoire d' Etude des Materiaux Optoelectronique and Polymeres, L.E.M.O.P., Departement de Physique, Universite d' Oran (Es-Senia), 31100 Oran (Algeria)


    We present a theoretical study of the effects of lattice-mismatch induced built-in strain on the electronic properties of valence band states in wurtzite ZnO/Zn{sub 1-x}Mg{sub x}O Quantum Well (QW) heterostructures. In this purpose, a 6x6 k.p method has been used to incorporate the effects of strain and nonparabolicity. The energies corresponding to the transitions between conduction band (C), heavy hole (HH), light hole (LH) and crystal-field split-off hole (CH) bands have been calculated as a function of Mg composition and strain. We have also calculated the energy dispersions and wave functions of strained wurtzite ZnO. It is found that ZnO is always under a biaxial tensile strain, in the whole Mg composition range investigated (x<40%). As a consequence, the light hole valence subband is shifted upwards with respect to the corresponding heavy hole valence subband, resulting in a reduction of ZnO direct band gap by almost 6% when x=35%. This is found to result in turn in a significantly reduced in-plane hole effective mass at the top of the valence band which is always LH-like. (copyright 2007 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

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

    Directory of Open Access Journals (Sweden)

    Čukarić Nemanja A.


    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.

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


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


    We report valence and conduction band densities of states measured via ultraviolet and inverse photoemission spectroscopies on three metal halide perovskites, specifically methylammonium lead iodide and bromide and cesium lead bromide (MAPbI3, MAPbBr3, CsPbBr3), grown at two different institutions on different substrates. These are compared with theoretical densities of states (DOS) calculated via density functional theory. The qualitative agreement achieved between experiment and theory lead...

  13. Valence band gaps and plasma energies for galena, sphalerite, and chalcopyrite natural minerals using differential optical reflectance spectroscopy (United States)

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


    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.

  14. Evidence of Eu2+ 4f electrons in the valence band spectra of EuTiO3 and EuZrO3 (United States)

    Kolodiazhnyi, T.; Valant, M.; Williams, J. R.; Bugnet, M.; Botton, G. A.; Ohashi, N.; Sakka, Y.


    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.

  15. Experimental valence-band study of Ti(NiCu) alloys with different compositions and crystal structures (United States)

    Senkovskiy, B. V.; Usachev, D. Yu.; Fedorov, A. V.; Shelyakov, A. V.; Adamchuk, V. K.


    The density of valence-band electronic states of Ti(NiCu) alloys with different crystal structures and elemental compositions has been studied by X-ray photoelectron spectroscopy. It has been established that the change in the crystal state initiated by a martensitic transformation or a transition from the amorphous state to the crystal state does not affect the valence-band electronic state density distribution of the Ti50Ni50 and Ti50Ni25Cu25 alloys. It has been shown that a change in the elemental composition leads to a noticeable redistribution of the electronic density in alloys of the Ti50Ni50 - x Cu x system ( x = 0, 10, 15, 25, 30, 38, 50 at. %). As the copper concentration in the Ti(NiCu) alloys increases, the contribution of the Ni d states in the vicinity of the Fermi level decreases, with the d band of nickel shifting toward higher binding energies, and that of copper, toward lower binding energies.

  16. Valence-band offsets and Schottky barrier heights of layered semiconductors explained by interface-induced gap states (United States)

    Mönch, Winfried


    Many metal chalcogenides are layered semiconductors. They consist of chalcogen-metal-chalcogen layers that are themselves bound by van der Waals forces. Hence, heterostructures involving layered compounds are abrupt and strain-free. Experimental valence-band offsets of heterostructures between GaSe, InSe, SnS2, SnSe2, MoS2, MoTe2, WSe2, and CuInSe2 and between some of these compounds and ZnSe, CdS, and CdTe as well as barrier heights of Au contacts on GaSe, InSe, MoS2, MoTe2, WSe2, ZnSe, CdS, and CdTe are analyzed. The valence-band discontinuities of the heterostructures and the barrier heights of the Schottky contact compounds are consistently described by the continuum of interface-induced gap states as the primary mechanism that governs the band lineup at semiconductor interfaces.

  17. Measurement of the CdSe/ZnTe valence band offset by x-ray photoelectron spectroscopy


    E. T. Yu; Phillips, M. C.; McCaldin, J. O.; McGill, T. C.


    We have used x-ray photoelectron spectroscopy (XPS) to measure the valence band offset in situ for CdSe/ZnTe (100) heterojunctions grown by molecular-beam epitaxy. XPS measurements were performed for films of CdSe (100) and ZnTe (100), and for heterojunctions consisting of either ~25 Å of CdSe grown on ZnTe or ~25 Å of ZnTe grown on CdSe. Observations of reflection high energy electron diffraction patterns indicated that CdSe films deposited on ZnTe were grown in cubic zinc blende form, rathe...

  18. Transition from parabolic to ring-shaped valence band maximum in few-layer GaS, GaSe, and InSe (United States)

    Rybkovskiy, Dmitry V.; Osadchy, Alexander V.; Obraztsova, Elena D.


    By performing first-principles electronic structure calculations in frames of density functional theory we study the dependence of the valence band shape on the thickness of few-layer III-VI crystals (GaS, GaSe, and InSe). We estimate the critical thickness of transition from the bulklike parabolic to the ring-shaped valence band. Direct supercell calculations show that the ring-shaped extremum of the valence band appears in β -GaS and β -GaSe at a thickness below 6 tetralayers (˜4.6 nm ) and 8 tetralayers (˜6.4 nm ), respectively. Zone-folding calculations estimate the β -InSe critical thickness to be equal to 28 tetralayers (˜24.0 nm ). The origin of the ring-shaped valence band maximum can be understood in terms of k.p theory, which provides a link between the curvature of the energy bands and the distance between them. We explain the dependence of the band shape on the thickness, as well as the transition between two types of extremes, by the k -dependent orbital composition of the topmost valence band. We show that in the vicinity of critical thickness the effective mass of holes in III-VI compounds depends strongly on the number of tetralayers.

  19. Irradiation-induced degradation of PTB7 investigated by valence band and S 2p photoelectron spectroscopy (United States)

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


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

  20. Impact of [110]/(001) uniaxial stress on valence band structure and hole effective mass of silicon

    Energy Technology Data Exchange (ETDEWEB)

    Ma Jianli; Zhang Heming; Song Jianjun; Wang Guanyu; Wang Xiaoyan; Xu Xiaobo, E-mail: [Key Laboratory of Ministry of Education for Wide Band-Gap Semiconductor Materials and Devices, Xidian University, Xi' an 710071 (China)


    The valence band structure and hole effective mass of silicon under a uniaxial stress in (001) surface along the [110] direction were detailedly investigated in the framework of the k {center_dot} p theory. The results demonstrated that the splitting energy between the top band and the second band for uniaxial compressive stress is bigger than that of the tensile one at the same stress magnitude, and of all common used crystallographic direction, such as [110], [001], [1-bar10] and [100], the effective mass for the top band along [110] crystallographic direction is lower under uniaxial compressive stress compared with other stresses and crystallographic directions configurations. In view of suppressing the scattering and reducing the effective mass, the [110] crystallographic direction is most favorable to be used as transport direction of the charge carrier to enhancement mobility when a uniaxial compressive stress along [110] direction is applied. The obtained results can provide a theory reference for the design and the selective of optimum stress and crystallorgraphic direction configuration of uniaxial strained silicon devices. (semiconductor physics)

  1. Impact of [110]/(001) uniaxial stress on valence band structure and hole effective mass of silicon*

    Institute of Scientific and Technical Information of China (English)

    Ma Jianli; Zhang Heming; Song Jianjun; Wang Guanyu; Wang Xiaoyan; Xu Xiaobo


    The valence band structure and hole effective mass of silicon under a uniaxial stress in (001) surface along the [110] direction were detailedly investigated in the framework of the k·p theory. The results demonstrated that the splitting energy between the top band and the second band for uniaxial compressive stress is bigger than that of the tensile one at the same stress magnitude, and of all common used crystallographic direction, such as [110],[001], [110] and [100], the effective mass for the top band along [110] crystallographic direction is lower under uniaxial compressive stress compared with other stresses and crystallographic directions configurations. In view of suppressing the scattering and reducing the effective mass, the [110] crystallographic direction is most favorable to be used as transport direction of the charge carrier to enhancement mobility when a uniaxial compressive stress along [110] direction is applied. The obtained results can provide a theory reference for the design and the selective of optimum stress and crystallorgraphic direction configuration of uniaxial strained silicon devices.

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

    Indian Academy of Sciences (India)

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


    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.

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

    Energy Technology Data Exchange (ETDEWEB)

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


    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.

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

    Energy Technology Data Exchange (ETDEWEB)

    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: [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


    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.

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

    Energy Technology Data Exchange (ETDEWEB)

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


    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.

  6. Inter-Layer Coupling Induced Valence Band Edge Shift in Mono- to Few-Layer MoS2 (United States)

    Trainer, Daniel J.; Putilov, Aleksei V.; Di Giorgio, Cinzia; Saari, Timo; Wang, Baokai; Wolak, Mattheus; Chandrasena, Ravini U.; Lane, Christopher; Chang, Tay-Rong; Jeng, Horng-Tay; Lin, Hsin; Kronast, Florian; Gray, Alexander X.; Xi, Xiaoxing X.; Nieminen, Jouko; Bansil, Arun; Iavarone, Maria


    Recent progress in the synthesis of monolayer MoS2, a two-dimensional direct band-gap semiconductor, is paving new pathways toward atomically thin electronics. Despite the large amount of literature, fundamental gaps remain in understanding electronic properties at the nanoscale. Here, we report a study of highly crystalline islands of MoS2 grown via a refined chemical vapor deposition synthesis technique. Using high resolution scanning tunneling microscopy and spectroscopy (STM/STS), photoemission electron microscopy/spectroscopy (PEEM) and μ-ARPES we investigate the electronic properties of MoS2 as a function of the number of layers at the nanoscale and show in-depth how the band gap is affected by a shift of the valence band edge as a function of the layer number. Green’s function based electronic structure calculations were carried out in order to shed light on the mechanism underlying the observed bandgap reduction with increasing thickness, and the role of the interfacial Sulphur atoms is clarified. Our study, which gives new insight into the variation of electronic properties of MoS2 films with thickness bears directly on junction properties of MoS2, and thus impacts electronics application of MoS2. PMID:28084465

  7. AgI alloying in SnTe boosts the thermoelectric performance via simultaneous valence band convergence and carrier concentration optimization (United States)

    Banik, Ananya; Biswas, Kanishka


    SnTe, a Pb-free analogue of PbTe, was earlier assumed to be a poor thermoelectric material due to excess p-type carrier concentration and large energy separation between light and heavy hole valence bands. Here, we report the enhancement of the thermoelectric performance of p-type SnTe by Ag and I co-doping. AgI (1-6 mol%) alloying in SnTe modulates its electronic structure by increasing the band gap of SnTe, which results in decrease in the energy separation between its light and heavy hole valence bands, thereby giving rise to valence band convergence. Additionally, iodine doping in the Te sublattice of SnTe decreases the excess p-type carrier concentration. Due to significant decrease in hole concentration and reduction of the energy separation between light and heavy hole valence bands, significant enhancement in Seebeck coefficient was achieved at the temperature range of 600-900 K for Sn1-xAgxTe1-xIx samples. A maximum thermoelectric figure of merit, zT, of ~1.05 was achieved at 860 K in high quality crystalline ingot of p-type Sn0.95Ag0.05Te0.95I0.05.

  8. Theory of Auger-electron and appearance-potential spectroscopy for interacting valence-band electrons (United States)

    Nolting, W.; Geipel, G.; Ertl, K.


    A theory of Auger-electron spectroscopy (AES) and appearance-potential spectroscopy (APS) is presented for interacting electrons in a nondegenerate energy band, described within the framework of the Hubbard model. Both types of spectroscopy are based on the same two-particle spectral density. A diagrammatic vertex-correction method (Matsubara formalism) is used to express this function in terms of the one-particle spectral density. The latter is approximately determined for arbitrary temperature T, arbitrary coupling strength U/W (U, the intra-atomic Coulomb matrix element; W, the width of the ``free'' Bloch band), and arbitrary band occupations n (0QDOS) in relation to the Bloch density of states (BDOS), where, however, spontaneous magnetic order is excluded, irrespective of the band filling n. The AE (AP) spectra consist of only one structure a few eV wide (``bandlike'') which is strongly n dependent, but only slightly T dependent, being rather well approximated by a simple self-convolution of the occupied (unoccupied) QDOS. For strongly correlated electrons the Bloch band splits into two quasiparticle subbands. This leads for n1. For sufficiently strong correlations U/W additional satellites appear that refer to situations where the two excited quasiparticles (quasiholes) propagate as tightly bound pairs through the lattice without being scattered by other charge carriers. As soon as the satellite splits off from the bandlike part of the spectrum, it takes almost the full spectral weight, conveying the impression of an ``atomiclike'' AE (AP) line shape. The satellite has almost exactly the structure of the free BDOS. If the particle density n as well as the hole density 2-n exceed certain critical values determined by U/W and the BDOS ρ0(E), spontaneous ferromagnetism becomes possible in the strongly correlated electron band. The magnetic phase transition gives rise to a distinctive T dependence for the QDOS and hence also for the AE and AP line shapes

  9. Zero-magnetic-field spin-splitting and the warping in the valence band of highly p-doped asymmetric AlGaAs/GaAs quantum wells

    Energy Technology Data Exchange (ETDEWEB)

    Hirmer, Michael; Hirmer, M.; Schuh, D.; Wegscheider, W.; Korn, T.; Schueller, C. [Institut fuer Experimentelle Physik, Universitaet Regensburg, 93040 Regensburg (Germany)


    Zero-Magnetic-Field-Spin-Splitting (ZMFSS) in 2D quantum wells (QW) induced by the structure inversion asymmetry, and its control, are of major importance for both fundamental research and spintronic applications. In hole systems, the asymmetry leads to a ZMFSS of the heavy hole (HH) states in third order of the in-plane wave vector k. In our experiments, we focus on highly p-doped asymmetric AlGaAs/GaAs QW. We utilize electronic intersubband Raman measurements in backscattering geometry. In all samples we observe a low-energy spin-density excitation (SDE) with energies in the range of 0-3 meV. Samples with higher hole density show a two-component SDE. Comparing these excitation energies to 8 band k.p calculations of the valence subbands, the SDE can be interpreted as an intersubband excitation of the spin-split HH ground state, reflecting directly the ZMFSS. The two components can be attributed to different HH dispersions in different crystallographic directions, the so-called warping. We found that the observed spin splitting increases systematically with increasing hole density p, or by an external electric field. Measurements of the Shubnikov de Haas oscillations showed similar results.

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

    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


    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.

  11. Valence-band electronic structure of Zn3P2 as a function of annealing as studied by synchrotron radiation photoemission (United States)

    Nelson, Art J.; Kazmerski, L. L.; Engelhardt, Mike; Hochst, Hartmut


    Ultraviolet photoemission (UPS) utilizing synchrotron radiation has been used to characterize changes in the valence-band electronic structure of crystalline Zn3P2 as a function of annealing temperature. The Zn3P2 crystal was etched in bromine-methanol prior to analysis and annealing was performed in vacuum at 300 and 350 °C after sputter cleaning. The UPS spectra for the virgin material are qualitatively similar to the photoemission results for various II-VI Zn compound semiconductors and a comparison of the Zn 3d binding energies with respect to the valence band maximum is presented. The results for the virgin material and the 300 °C anneal are further compared with the theoretically predicted band structure of Zn3P2 as determined by a pseudopotential energy band calculation. Loss of phosphorus from the surface and the presence of elemental zinc on the surface after the 350 °C anneal is evident.

  12. Crystal symmetry and pressure effects on the valence band structure of γ -InSe and ɛ -GaSe: Transport measurements and electronic structure calculations (United States)

    Errandonea, D.; Segura, A.; Manjón, F. J.; Chevy, A.; Machado, E.; Tobias, G.; Ordejón, P.; Canadell, E.


    This paper reports on Hall effect and resistivity measurements under high pressure up to 3-4 GPa in p -type γ -indium selenide (InSe) (doped with As, Cd, or Zn) and ɛ -gallium selenide (GaSe) (doped with N or Sn). The pressure behavior of the hole concentration and mobility exhibits dramatic differences between the two layered compounds. While the hole concentration and mobility increase moderately and monotonously in ɛ -GaSe, a large increase of the hole concentration near 0.8 GPa and a large continuous increase of the hole mobility, which doubled its ambient pressure value by 3.2 GPa, is observed in γ -InSe. Electronic structure calculations show that the different pressure behavior of hole transport parameters can be accounted for by the evolution of the valence-band maximum in each material under compression. While the shape of the valence band maximum is virtually pressure-insensitive in ɛ -GaSe, it changes dramatically in γ -InSe, with the emergence of a ring-shaped subsidiary maximum that becomes the absolute valence-band maximum as pressure increases. These differences are shown to be a consequence of the presence or absence of a symmetry element (mirror plane perpendicular to the anisotropy axis) in the point group of each polytype ( D3h for the ɛ -polytype and C3v for the γ -polytype), resulting in different selection rules that affect the k⃗•p⃗ interaction between valence bands.

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

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


    For the prototype diluted ferromagnetic semiconductor (Ga,Mn)As, there is a fundamental concern about the electronic states near the Fermi level, i.e., whether the Fermi level resides in a well-separated impurity band derived from Mn doping (impurity-band model) or in the valence band that is already merged with the Mn-derived impurity band (valence-band model). We investigate this question by carefully shifting the Fermi level by means of carrier compensation. We use helium-ion implantation, a standard industry technology, to precisely compensate the hole doping of GaAs-based diluted ferromagnetic semiconductors while keeping the Mn concentration constant. We monitor the change of Curie temperature (TC) and conductivity. For a broad range of samples including (Ga,Mn)As and (Ga,Mn)(As,P) with various Mn and P concentrations, we observe a smooth decrease of TC with carrier compensation over a wide temperature range while the conduction is changed from metallic to insulating. The existence of TC below 10 K is also confirmed in heavily compensated samples. Our experimental results are naturally explained within the valence-band picture.

  14. Valence band electronic structure and band alignment of LaAlO{sub 3}/SrTiO{sub 3}(111) heterointerfaces

    Energy Technology Data Exchange (ETDEWEB)

    Gabel, J.; Scheiderer, P.; Zapf, M.; Schuetz, P.; Sing, M.; Claessen, R. [Physikalisches Institut and Roentgen Center for Complex Material Systems (RCCM), Universitaet Wuerzburg (Germany); Schlueter, C.; Lee, T.L. [Diamond Light Source, Didcot (United Kingdom)


    As in the famous LaAlO{sub 3}(LAO)/SrTiO{sub 3}(STO) (001) a two-dimensional electron system (2DES) also forms at the interface between LAO and STO in (111) orientation. A distinct feature of the (111) interface is its peculiar real space topology. Each bilayer represents a buckled honeycomb lattice similar to graphene which is known theoretically to host various topologically non-trivial states. Bilayer STO in proximity to the interface can be regarded as a three-orbital generalization of graphene with enhanced electron correlations making it a promising candidate for the realization of strongly correlated topological phases. We have investigated the electronic structure of the LAO/STO (111) heterostructure in relation to the oxygen vacancy concentration which we can control by synchrotron light irradiation and oxygen dosing. With hard X-ray photoemission we study the core levels, whereas resonant soft X-ray photoemission is used to probe the interfacial valence band (VB) states. Two VB features are found: a peak at the Fermi level associated with the 2DES and in-gap states at higher binding energies attributed to oxygen vacancies. By varying the oxygen vacancy contribution we can tune the emergence of the VB states and engineer the interfacial band alignment.

  15. Ultraviolet photoelectron spectroscopy of the valence bands of some Au alloys

    Energy Technology Data Exchange (ETDEWEB)

    Nicholson, J.A.; Riley, J.D.; Leckey, R.C.G.; Jenkin, J.G.; Liesegang, J.; Azoulay, J.


    Ultraviolet photoelectron spectra taken with 40.81-eV photons are presented for three series of Au alloys: AuGa, AuIn, and AuCd. The results are discussed with reference to similar work on a series of Ag alloys previously reported and are also compared with x-ray photoelectron spectroscopy data. The results are consistent with the previous work on Ag alloys in that the Au 5d doublet width and splitting are (i) independent of the secondary or alloying metal, and (ii) strongly dependent on the mean number of nearest Au neighbors. The behavior of the Au 5d bandwidth, as a function of Au concentration, as measured here using He II radiation, differs significantly from that measured previously using x-ray photoelectron spectroscopy. This difference cannot be attributed wholly to the difference in linewidth of the two-photon sources or to surface enrichment of the samples. The similar variations of the Ga, In, and Cd d bands as a function of Au concentration are discussed with reference to previous work on the alloys of AgIn and AgCd.

  16. Ionization equilibrium at the transition from valence-band to acceptor-band migration of holes in boron-doped diamond (United States)

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


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

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

    Energy Technology Data Exchange (ETDEWEB)

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


    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)

  18. Valence band offset, strain and shape effects on confined states in self-assembled InAs/InP and InAs/GaAs quantum dots (United States)

    >M Zieliński,


    I present a systematic study of self-assembled InAs/InP and InAs/GaAs quantum dot single-particle and many-body properties as a function of the quantum dot-surrounding matrix valence band offset. I use an atomistic, empirical tight-binding approach and perform numerically demanding calculations for half-million-atom nanosystems. I demonstrate that the overall confinement in quantum dots is a non-trivial interplay of two key factors: strain effects and the valence band offset. I show that strain effects determine both the peculiar structure of confined hole states of lens type InAs/GaAs quantum dots and the characteristic ‘shell-like’ structure of confined hole states in the commonly considered ‘low-strain’ lens type InAs/InP quantum dot. I also demonstrate that strain leads to single-band-like behavior of hole states of disk type (‘indium flushed’) InAs/GaAs and InAs/InP quantum dots. I show how strain and valence band offset affect quantum dot many-body properties: the excitonic fine structure, an important factor for efficient entangled photon pair generation, and the biexciton and charged exciton binding energies.

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

    Energy Technology Data Exchange (ETDEWEB)

    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)


    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.

  20. Anomalous dispersion and band gap reduction in UO2+x and its possible coupling to the coherent polaronic quantum state (United States)

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


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

  1. Valence-band electronic structure of Zn sub 3 P sub 2 as a function of annealing as studied by synchrotron radiation photoemission

    Energy Technology Data Exchange (ETDEWEB)

    Nelson, A.J.; Kazmerski, L.L. (Solar Energy Research Institute, 1617 Cole Boulevard, Golden, Colorado 80401 (US)); Engelhardt, M.; Hochst, H. (Synchrotron Radiation Center, University of Wisconsin-Madison, 3731 Schneider Drive, Stoughton, Wisconsin 53589 (US))


    Ultraviolet photoemission (UPS) utilizing synchrotron radiation has been used to characterize changes in the valence-band electronic structure of crystalline Zn{sub 3}P{sub 2} as a function of annealing temperature. The Zn{sub 3}P{sub 2} crystal was etched in bromine-methanol prior to analysis and annealing was performed in vacuum at 300 and 350 {degree}C after sputter cleaning. The UPS spectra for the virgin material are qualitatively similar to the photoemission results for various II-VI Zn compound semiconductors and a comparison of the Zn 3{ital d} binding energies with respect to the valence band maximum is presented. The results for the virgin material and the 300 {degree}C anneal are further compared with the theoretically predicted band structure of Zn{sub 3}P{sub 2} as determined by a pseudopotential energy band calculation. Loss of phosphorus from the surface and the presence of elemental zinc on the surface after the 350 {degree}C anneal is evident.

  2. Interaction of Cr3+ with valence and conduction bands in the long persistent phosphor ZnGa2O4:Cr3+, studied by ENDOR spectroscopy (United States)

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


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

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

    KAUST Repository

    Raman, Aaswath


    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.

  4. Development of wavelength-dispersive soft X-ray emission spectrometers for transmission electron microscopes--an introduction of valence electron spectroscopy for transmission electron microscopy. (United States)

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


    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.

  5. Photonic band gap of one-dimensional periodic structure containing dispersive left-handed metamaterials

    Institute of Scientific and Technical Information of China (English)

    Zhanshan Wang; Tian Sang; Fengli Wang; Yonggang Wu; Lingyan Chen


    Band structures of one-dimensional(1D)photonic crystals(PCs)containing dispersive left-handed metamaterials are studied theoretically.The results show that the structure possesses a type of photonic band gap originating from total internal reflection(TIR).In contrast to photonic band gaps corresponding to zero average refractive index and zero phase.the TIR gap exhibits sharp angular effect and has no polarization effect.It should also be noted that band structures of transverse electric(TE) and transverse magnetic(TM) mode waves are exactly the same in the PCs we studied.

  6. Phosphorus K β X-Ray Emission Spectra and Valence-Band Structures of Transition-Metal Phosphides and GaAs 1-xPx (United States)

    Sugiura, Chikara


    The P Kβ emission spectra in fluorescence from ZrP, NbP, MoP,HfP, TaP, WP, AgP2, CdP2, Mn3P2, Cd3P2 and GaAs1-xPxfor 0.2 ≤ x ≤ 1 are measured with a high-resolutiontwo-crystal vacuum spectrometer equipped with Ge(111) crystals. Theinfluence of metal atoms appears distinctly in the P Kβemission spectra of transition-metal phosphides. The effect ofarsenic atoms appears slightly in the P Kβ emission spectraof GaAs1-xPx. The P Kβ emission spectra of AgP2,CdP2, Cd3P2 and GaAs0.6 P0.4 are compared withavailable P L2,3 emission and XPS valence-band spectra ona common energy scale. It is shown that the P 3p electronsinteract fairly with the metal d electrons in the upper partof the valence band for MP ( M = Zr, Nb, Mo, Hf, Ta, W) and Mn3P2;considerable p-d, s mixing occurs in the middle part for AgP2and in the lower part for CdP2 and Cd3P2; and the Ga 3dstates mix fairly with the P 3s states in GaAs0.6P0.4.

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

    Energy Technology Data Exchange (ETDEWEB)

    Moustafa, Mohamed, E-mail: [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)


    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.

  8. Dispersion characteristics of a slow wave structure with a modified photonic band gap

    Institute of Scientific and Technical Information of China (English)

    Gao Xi; Yang Zi-Qiang; Cao Wei-Ping; Jiang Yan-Nan


    This paper studies the dispersion characteristics of a modified photonic band-gap slow-wave structure with an open boundary by simulation and experiment. A mode launcher with a wheel radiator and a coupling probe is presented to excite a pure TM01-like mode. The cold test and simulation results show that the TM01-like mode is effectively excited and no parasitic modes appear. The dispersion characteristics obtained from the cold test are in good agreement with the calculated results.

  9. Capture, storage, and emission of holes in Si/Si 1- xGe x/Si QW's for the determination of the valence band offset by DLTS (United States)

    Chretien, O.; Apetz, R.; Vescan, L.; Souifi, A.; Lüth, H.


    We report on the problem of the determination of the valence band offset between strained Si 1- xGe x and unstrained Si layers by deep level transient spectroscopy (DLTS) on Si/Si 1- xGe x/Si quantum well (QW) structures. To observe a DLTS signal, the holes must be stored long enough (>1 ms) in the QW so that the thermal emission is the dominating process. We achieved sufficiently long storage times by using two different structures. The first one was obtained by selective growth which leads to a lateral limitation of the QW-layer, where the holes are localized. For the second ones, the localization of holes is due to the presence of Si 1- xGe x-islands.

  10. Valence-band offset and forward-backward charge transfer in manganite/NiO and manganite/LaNiO3 heterostructures. (United States)

    Ning, X K; Wang, Z J; Chen, Y N; Zhang, Z D


    The valence-band offset (VBO) of the La(0.67)Sr(0.33)MnO(3)/NiO (LSMO/NiO), LaMnO(3)/NiO (LMO/NiO), LSMO/LaNiO(3) (LSMO/LNO) and LMO/LaNiO(3) (LSMO/LNO) heterostructures has been investigated using X-ray photoemission spectroscopy. The VBO values are calculated to be -0.72, -0.05, +1.43 and +1.51 eV for the LSMO/NiO, LSMO/LNO, LMO/LNO and LMO/NiO heterostructures, respectively. Hence, when compared with NiO and LNO, the valence band of LSMO is shifted to a lower binding energy, whereas that of LMO is shifted to a higher binding energy. In addition, the charge transfer at the interfaces has been depicted as Mn(3.3+) + 0.7e→ Mn(2.6+), Mn(3.3+) + 0.1e→ Mn(3.2+), Mn(3.0+)- 0.4e→ Mn(3.4+) and Mn(3.0+)- 0.5e→ Mn(3.5+) for the LSMO/NiO, LSMO/LNO, LMO/LNO and LMO/NiO heterostructures, respectively. Thus, the charge transfer procedure can be described as electron hopping from NiO and LNO to LSMO in the LSMO/NiO and LSMO/LNO heterostructures, and electron hopping from LMO to NiO and LNO in the LMO/NiO and LSMO/LNO heterostructures. Therefore, the charge transfer is dependent on the VBO, and the charge transfer direction can be determined from the negative or positive values of the VBO.

  11. Bragg reflection band width and optical rotatory dispersion of cubic blue-phase liquid crystals (United States)

    Yoshida, Hiroyuki; Anucha, Konkanok; Ogawa, Yasuhiro; Kawata, Yuto; Ozaki, Masanori; Fukuda, Jun-ichi; Kikuchi, Hirotsugu


    The Bragg reflection band width and optical rotatory dispersion of liquid crystalline cholesteric blue phases (BPs) I and II are compared by numerical simulations. Attention is paid to the wavelength regions for which the reflection bands with lowest photon energies appear, i.e., the [110 ] direction for BP I and the [100 ] direction for BP II. Finite difference time domain and 4 ×4 matrix calculations performed on the theoretical director tensor distribution of BPs with the same material parameters show that BP II, which has simple cubic symmetry, has a wider photonic band gap than BP I, which has body centered cubic symmetry, possibly due to the fact that the density of the double-twist cylinders in BP II are twice that in BP I. The theoretical results on the Bragg reflection band width are supported by reflectance measurements performed on BPs I and II for light incident along the [110 ] and [100 ] directions, respectively.

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

    Energy Technology Data Exchange (ETDEWEB)

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


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

  13. Evaluation of the band alignment and valence plasmonic features of a DIBS grown Ga-doped Mg0.05Zn0.95O/CIGSe heterojunction by photoelectron spectroscopy (United States)

    Awasthi, Vishnu; Pandey, Sushil Kumar; Kumar, Shailendra; Mukherjee, C.; Gupta, Mukul; Mukherjee, Shaibal


    The bandgap alignment of a Ga-doped MgZnO (GMZO)/CIGSe heterojunction exposed to short duration Ar+  ion beam sputtering has been investigated by ultraviolet photoelectron spectroscopy measurement. The offset values at the valence and conduction band of the GMZO/CIGSe hetrojunction are calculated to be 2.69 and  -0.63 eV, respectively. Moreover, the valence band onsets of GMZO and CIGSe thin films before and after few minutes Ar+ ion sputtering have been investigated. The presented study demonstrates the photoelectron-induced generation of resonant valence bulk and surface plasmonic features of various metal and metal oxide nanoclusters embedded within a GMZO matrix. The presence of such nanoclusters is proven to be beneficial in realizing cost-effective, ultra-thin, and high-performance photovoltaics based on the heterojunction.

  14. Gate-controlled zero-magnetic-field spin splitting in the valence band of asymmetric AlGaAs/GaAs quantum wells

    Energy Technology Data Exchange (ETDEWEB)

    Hirmer, Michael; Hirmer, Marika; Schuh, Dieter; Wegscheider, Werner; Korn, Tobias; Schueller, Christian [Institut fuer Experimentelle und Angewandte Physik, Universitaet Regensburg (Germany)


    Zero-magnetic-field-spin-splitting (ZMFSS) in two-dimensional quantum wells (QW) induced by the structure inversion asymmetry, and its control, are of major importance for both fundamental research and spintronic applications, due to its influence on the dynamics and manipulation of the spin. In hole systems the asymmetry leads to a ZMFSS of the heavy hole (HH) states in third order of the in-plane wave vector k {sub parallel}. In our experiments, we focus on highly p-doped asymmetric 2D AlGaAs/GaAs quantum wells (QW). with different QW widths and spacer thicknesses and the manipulation of the Rashba spin splitting via top gates. We utilize electronic intersubband Raman measurements in backscattering geometry at 4.2 K. Using polarization selection rules, one can distinguish between charge-density excitation (CDE, polarized spectra) and spin-density excitation (SDE, depolarized spectra) in the Raman spectra. In all samples we observe a low-energy SDE with excitation energies in the range of 0-2 meV. Comparing these excitation energies to 8 band k.p calculations of the valence subbands, the SDE can be interpreted as an intersubband excitation of the spin-split HH ground state, reflecting directly the ZMFSS.

  15. Valence band electronic structure of Nb2Pd1.2Se5 and Nb2Pd0.95S5 superconductors (United States)

    Lohani, H.; Mishra, P.; Goyal, R.; Awana, V. P. S.; Sekhar, B. R.


    We present a comparative study of our valence band photoemission results on Nb2Pd1.2Se5 and Nb2Pd0.95S5 superconductors which are supported by our DFT based electronic structure calculations. We observe that the VB spectra of both the compounds are qualitatively similar, except for some slight differences in the binding energy positions of all the features. This could be due to the unequal electronegativities of Se and S atom. The calculated density of states (DOS) reveals that the VB features are mainly composed of Pd-Se/S hybridized states. The nature of DOS originating from the distinctly coordinated Pd atoms is different. Further, various Pd-4d and Nb-4d states crossing the Fermi level (Ef) signifies the multiband character of these compounds. In addition, we find a temperature dependent pseudogap in Nb2Pd0.95S5 which is absent in Nb2Pd1.2Se5.

  16. Relation between plasmons and the valence-band density-of-states in polymethylmethacrylate - influence of ion irradiation on damage selectivity

    Energy Technology Data Exchange (ETDEWEB)

    Moliton, J.P. [Limoges Univ., 87 (France); Jussiaux, C.; Trigaud, T.; Lazzaroni, R. [Mons Univ. (Belgium); Lhost, O.; Bredas, J.L.; Kihn, Y.; Sevely, J. [Centre National de la Recherche Scientifique (CNRS), 31 - Toulouse (France)


    A physical model is presented that aims at rationalizing the selectivity of bond breakage observed when polymethylmethacrylate is irradiated by ions in the 10-500 keV energy range. This model, previously proposed by Brandt and Ritchie, is based on electronic collective effects. The coupling between the pure plasma oscillation at omega(p) and the oscillation of free electrons at [omega(k0)(2)](1/2) makes the whole electronic population resonant at the frequency omega(rp) = (omega(p)(2) + [omega(k0)(2)])(1/2). By computing the valence-band density of states, we calculate [omega(k0)(2)] and then deduce the theoretical value of omega(rp). On the other hand, we provide an experimental measurement of omega(rp) and study its dependence on ion fluence by electron-energy-loss spectroscopy. The validity of the model of Brandt and Ritchie is then discussed in the light of both theoretical and experimental data. (author).

  17. Controllable Absorption and Dispersion Properties of an RF-driven Five-Level Atom in a Double-Band Photonic-Band-Gap Material

    Institute of Scientific and Technical Information of China (English)

    DING Chun-Ling; LI Jia-Hua; YANG Xiao-Xue


    The probe absorption-dispersion spectra of a radio-frequency (RF)-driven five-level atom embedded in a photonic crystal are investigated by considering the isotropic double-band photonic-band-gap (PBG) reservoir. In the model used, the two transitions are, respectively, coupled by the upper and lower bands in such a PBG material, thus leading to some curious phenomena. Numerical simulations are performed for the optical spectra. It is found that when one transition frequency is inside the band gap and the other is outside the gap, there emerge three peaks in the absorption spectra. However, for the case that two transition frequencies lie inside or outside the band gap, the spectra display four absorption profiles. Especially, there appear two sharp peaks in the spectra when both transition frequencies exist inside the band gap. The influences of the intensity and frequency of the RF-driven field on the absorptive and dispersive response are analyzed under different band-edge positions. It is found that a transparency window appears in the absorption spectra and is accompanied by a very steep variation of the dispersion profile by adjusting system parameters. These results show that the absorption-dispersion properties of the system depend strongly on the RFinduced quantum interference and the density of states (DOS) of the PBG reservoir.

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

    Wood, Petra Bohall


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

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

    CERN Document Server

    Brûlé, Yoann; Gralak, Boris


    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.

  20. Frequency-dispersive method for improving broad-band SBS phase conjugation of Cr:LiSAF laser

    Institute of Scientific and Technical Information of China (English)

    Chuanwen Ge(葛传文); Weijun Zhang(张为俊)


    After passing through four dispersive-prisms, the Q-switched Cr:LiSAF laser with broad frequency band is focused into carbon disulfide (CS2) to produce backward stimulated Brillouin scattering (SBS). Our experimental results and illustrative analysis have shown that this frequency-dispersive method can efficiently reduce the broad-band SBS intensity threshold, compress its pulsewidth, and improve the beam quality.

  1. First principles electronic band structure and phonon dispersion curves for zinc blend beryllium chalcogenide

    Energy Technology Data Exchange (ETDEWEB)

    Dabhi, Shweta, E-mail:; Mankad, Venu, E-mail:; Jha, Prafulla K., E-mail: [Department of Physics, Maharaja Krishnakumasinhji Bhavnagar University, Bhavnagar-364001 (India)


    A detailed theoretical study of structural, electronic and Vibrational properties of BeX compound is presented by performing ab-initio calculations based on density-functional theory using the Espresso package. The calculated value of lattice constant and bulk modulus are compared with the available experimental and other theoretical data and agree reasonably well. BeX (X = S,Se,Te) compounds in the ZB phase are indirect wide band gap semiconductors with an ionic contribution. The phonon dispersion curves are represented which shows that these compounds are dynamically stable in ZB phase.

  2. Crystal thickness and sphere dispersion dependence of the photonic band gap of silica colloidal crystals

    Institute of Scientific and Technical Information of China (English)

    Yongjun He(何拥军); Zhongchao Wei(韦中超); Yongchun Zhong(钟永春); Jianwei Diao(刁建伟); Hezhou Wang(汪河洲)


    Experimental results demonstrate that the band gap of colloidal suspension crystal changes with both the thickness of crystal and the dispersity of micro-spheres.As the thickness decreases,a red shift of band gap is observed,and there is a maximum of red shift.The values of the maximum red shifts are dependent on the standard deviations of micro-spheres.The experimental results are consistent with theoretical calculation.As the colloidal suspension crystal is assembled from micro-spheres with a standard deviation of 8.4% in a thick cell,an incident angles independent broadband is observed,which is explained as an amorphous structure.Two amorphous models are discussed.

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

    Indian Academy of Sciences (India)

    Sangeeta Chakrabarti; S Anantha Ramakrishna


    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.

  4. Highly birefringent photonic crystal fiber with ultra-flattened negative dispersion over S + C + L + U bands

    DEFF Research Database (Denmark)

    Habib, Selim; Khandker, Emran


    + C + L + U wavelength bands and average dispersion of about −558.96 ps∕nm∕km with absolute dispersion variation of 9.7 ps∕nm∕km from 1460 to 1675 nm (215 nm bandwidth). Moreover, ultrahigh birefringence of 0.0299 is also achieved at a 1500 nm wavelength. © 2015 Optical Society of America...

  5. The valence band electronic structure of rhombohedral-like and tetragonal-like BiFeO{sub 3} thin films from hard X-ray photoelectron spectroscopy and first-principles theory

    Energy Technology Data Exchange (ETDEWEB)

    Mazumdar, Dipanjan [Department of Physics, Southern Illinois University, Carbondale, IL 62901 (United States); Knut, R. [Department of Physics and Astronomy, Uppsala University, Uppsala (Sweden); JILA and Department of Physics, University of Colorado Boulder and NIST, Boulder, CO 80309 (United States); Thöle, F. [Materials Theory, ETH Zürich, Wolfgang-Pauli Strasse 27, Zürich (Switzerland); Gorgoi, M. [Helmholtz Zentrum Berlin für Materialien und Energie GmbH, BESSY II, Berlin (Germany); Faleev, Sergei; Mryasov, O.N.; Shelke, Vilas [Center for Materials for Information Technology, University of Alabama, Tuscaloosa, AL 35487 (United States); Ederer, C.; Spaldin, N.A. [Materials Theory, ETH Zürich, Wolfgang-Pauli Strasse 27, Zürich (Switzerland); Gupta, A. [Center for Materials for Information Technology, University of Alabama, Tuscaloosa, AL 35487 (United States); Karis, O., E-mail: [Department of Physics and Astronomy, Uppsala University, Uppsala (Sweden)


    Highlights: • Hard X-ray PES was used to study the bulk electronic structure of BiFeO{sub 3}. • Rhombohedral and tetragonal BiFeO{sub 3} exhibit dissimilar valence band structures. • Fe 3d states are largely unchanged between the rhombohedral and tetragonal structures. • Modified hybridization between Bi 6p and O 2p states in the two different structures. • Electronic structure calculations corroborates the experimental results. - Abstract: We investigate the electronic structure of rhombohedral-like (R) and tetragonal-like (T) BiFeO{sub 3} thin films using high energy X-ray photoelectron spectroscopy and first-principles electronic structure calculations. By exploiting the relative elemental cross sections to selectively probe the elemental composition of the valence band, we identify a strong Bi 6p contribution at the top of the valence band in both phases, overlapping in energy range with the O 2p states; this assignment is confirmed by our electronic structure calculations. We find that the measured occupied Bi 6p signal lies closer to the top of the valence band in the T phase than in the R phase, which we attribute, using our electronic structure calculations, to lower Bi–O hybridization in the T phase. We note, however, that our calculations of the corresponding densities of states underestimate the difference between the phases, suggesting that matrix element effects resulting from the different effective symmetries also contribute. Our results shed light on the chemical nature of the stereochemically active Bi lone pairs, which are responsible for the large ferroelectric polarization of BiFeO{sub 3}.

  6. Conversion from constitutive parameters to dispersive transmission line parameters for multi-band metamaterials (United States)

    Ozturk, Yusuf; Egemen Yilmaz, Asim; Ozbay, Ekmel


    In this study, we explain an approach including conversion from constitutive parameters to dispersive transmission line parameters using the double-band DNG (double-negative) properties of the circular type fishnet metamaterials. After designing the metamaterial structure, the numerical calculations and the composite right/left-handed (CRLH) modeling of circular-type metamaterials are realized in free space. Detailed dispersion characteristics give us the opportunity to explain the true behavior of the inclusions during the analysis stage. By combining the results coming from the standard retrieval procedure with the conventional CRLH theory, we calculate the actual values of the transmission line parameters for all frequency regimes. The constitutive parameters of an equivalent CRLH transmission line are derived and shown to be negative values. It is shown that the constitutive parameters present the same behavior for all negative refractive index regimes. The double-negative properties and the phase advance/lag behavior of metamaterials are observed based on the dispersive transmission line parameters.

  7. A Direct Measurement of Atmospheric Dispersion in N-band Spectra: Implications for Mid-IR Systems on ELTs (United States)

    Skemer, Andrew J.; Hinz, Philip M.; Hoffmann, William F.; Close, Laird M.; Kendrew, Sarah; Mathar, Richard J.; Stuik, Remko; Greene, Thomas P.; Woodward, Charles E.; Kelley, Michael S.


    Adaptive optics will almost completely remove the effects of atmospheric turbulence at 10 μm on the Extremely Large Telescope (ELT) generation of telescopes. In this article, we observationally confirm that the next most important limitation to image quality is atmospheric dispersion, rather than telescope diffraction. By using the 6.5 m MMT with its unique mid-IR adaptive optics system, we measure atmospheric dispersion in the N band with the newly commissioned spectroscopic mode on MIRAC4-BLINC. Our results indicate that atmospheric dispersion is generally linear in the N band, although there is some residual curvature. We compare our measurements to theory, and make predictions for ELT Strehls and image FHWM with and without an atmospheric dispersion corrector (ADC). We find that for many mid-IR applications, an ADC will be necessary on ELTs. The observations reported here were obtained at the MMT Observatory, a facility operated jointly by the Smithsonian Institution and the University of Arizona.

  8. Calibrating stellar velocity dispersions based on spatially-resolved h-band spectra for improving the m-sigma relation

    CERN Document Server

    Kang, Wol-Rang; Schulze, Andreas; Riechers, Dominik A; Kim, Sang Chul; Park, Daeseong; Smolcic, Vernesa


    To calibrate stellar velocity dispersion measurements from optical and near-IR stellar lines, and to improve the black hole mass (MBH)- stellar velocity dispersion (sigma) relation, we measure stellar velocity dispersions based on high quality H-band spectra for a sample of 31 nearby galaxies, for which dynamical MBH is available in the literature. By comparing velocity dispersions measured from stellar lines in the H-band with those measured from optical stellar lines, we find no significant difference, suggesting that optical and near-IR stellar lines represent the same kinematics and that dust effect is negligible for early-type galaxies. Based on the spatially-resolved rotation and velocity dispersion measurements along the major axis of each galaxy, we find that a rotating stellar disk is present for 80% of galaxies in the sample. For galaxies with a rotation component, velocity dispersions measured from a single aperture spectrum can vary by up to ~20%, depending on the size of the adopted extraction ap...

  9. The observation of valence band change on resistive switching of epitaxial Pr{sub 0.7}Ca{sub 0.3}MnO{sub 3} film using removable liquid electrode

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Hong-Sub; Park, Hyung-Ho, E-mail: [Department of Materials Science and Engineering, Yonsei University, Seodaemun-Ku, Seoul 120-749 (Korea, Republic of)


    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.

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

    DEFF Research Database (Denmark)

    Sorokin, Vladislav S.; Thomsen, Jon Juel


    , nonlinear material and nonlinear inertia owing to longitudinal motions of the beam are taken into account, and (ii) midplane stretching nonlinearity. A novel approach is employed, the method of varying amplitudes. As a result, the isolated as well as combined effects of the considered sources......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...... of 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....

  11. Chromatic dispersion mitigation in long-haul fiber-optic communication networks by sub-band partitioning. (United States)

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


    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.

  12. Dispersal (United States)

    Clobert, J.; Danchin, E.; Dhondt, A.A.; Nichols, J.D.


    The ability of species to migrate and disperse is a trait that has interested ecologists for many years. Now that so many species and ecosystems face major environmental threats from habitat fragmentation and global climate change, the ability of species to adapt to these changes by dispersing, migrating, or moving between patches of habitat can be crucial to ensuring their survival. This book provides a timely and wide-ranging overview of the study of dispersal and incorporates much of the latest research. The causes, mechanisms, and consequences of dispersal at the individual, population, species and community levels are considered. The potential of new techniques and models for studying dispersal, drawn from molecular biology and demography, is also explored. Perspectives and insights are offered from the fields of evolution, conservation biology and genetics. Throughout the book, theoretical approaches are combined with empirical data, and care has been taken to include examples from as wide a range of species as possible.

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

    Directory of Open Access Journals (Sweden)

    Sivacoumar Rajalingam


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

  14. [Induction of emotional states during oral reading of texts with different emotional valence and EEG power dynamics in frequency bands beta2 and gamma]. (United States)

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


    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.

  15. Intermolecular band dispersion of quasi-single crystalline organic semiconductor monolayer measured by angle-resolved photoemission spectroscopy (United States)

    Ohtomo, Manabu; Shimada, Toshihiro; Hasegawa, Tetsuya


    Band structure of organic semiconductors is important knowledge to improve the molecular design. Angle-Resolved Photoemission Spectroscopy (ARPES) studies using highly conductive single domain samples grown in-situ is the most direct technique. In this study, we developed a novel method to grow quasi-single crystalline monolayer on conductive substrate and electronic structure was investigated. As a template for orientation control, we used a step-bunched Si(111) substrate with dangling bond termination. In case of pentacene, it was confirmed that the crystal is quasi-single crystal with 2.2^o rotated twins. The band dispersion was identical to that of thin-film phase. The effective mass and transfer integrals are evaluated using two-dimensional tight binding fit and compared with band calculations [1]. We also report the growth of 2,7-Dipheny[1]benzothieno[3,2-b]benzothiophene (DPh-BTBT) [2] on Bi-Si substrate and compare discuss its band structure. [4pt] [1] M.Ohtomo et al., APL 95, 123308 (2009).[0pt] [2] K.Takimiya, JACS 128, 3044 (2006).

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

    CERN Document Server

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


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

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

    DEFF Research Database (Denmark)

    Sorokin, Vladislav; Thomsen, Jon Juel


    The analysis of the behaviour of linear periodic structures can be traced back over 300 years, to Sir Isaac Newton, and still attracts much attention. An essential feature of periodic struc-tures is the presence of frequency band-gaps, i.e. frequency ranges in which waves cannot propagate...

  18. Analysis of dispersion and attenuation of surface waves in poroelastic media in the exploration-seismic frequency band (United States)

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


    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) Geophysical Journal International ?? 2011 RAS.

  19. 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)Se{sub 2} solar cells

    Energy Technology Data Exchange (ETDEWEB)

    Nerat, Marko, E-mail:; Smole, Franc; Topic, Marko


    The paper presents a two-dimensional simulation study of a polycrystalline Cu(In,Ga)Se{sub 2} (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 (N{sub tA}) 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 ({eta}), while the {eta} 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 {eta} 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 N{sub tA}. 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.

  20. A multiple-relaxation-time lattice-boltzmann model for bacterial chemotaxis: effects of initial concentration, diffusion, and hydrodynamic dispersion on traveling bacterial bands. (United States)

    Yan, Zhifeng; Hilpert, Markus


    Bacterial chemotaxis can enhance the bioremediation of contaminants in aqueous and subsurface environments if the contaminant is a chemoattractant that the bacteria degrade. The process can be promoted by traveling bands of chemotactic bacteria that form due to metabolism-generated gradients in chemoattractant concentration. We developed a multiple-relaxation-time (MRT) lattice-Boltzmann method (LBM) to model chemotaxis, because LBMs are well suited to model reactive transport in the complex geometries that are typical for subsurface porous media. This MRT-LBM can attain a better numerical stability than its corresponding single-relaxation-time LBM. We performed simulations to investigate the effects of substrate diffusion, initial bacterial concentration, and hydrodynamic dispersion on the formation, shape, and propagation of bacterial bands. Band formation requires a sufficiently high initial number of bacteria and a small substrate diffusion coefficient. Uniform flow does not affect the bands while shear flow does. Bacterial bands can move both upstream and downstream when the flow velocity is small. However, the bands disappear once the velocity becomes too large due to hydrodynamic dispersion. Generally bands can only be observed if the dimensionless ratio between the chemotactic sensitivity coefficient and the effective diffusion coefficient of the bacteria exceeds a critical value, that is, when the biased movement due to chemotaxis overcomes the diffusion-like movement due to the random motility and hydrodynamic dispersion.

  1. Effective band structure of random alloys. (United States)

    Popescu, Voicu; Zunger, Alex


    Random substitutional A(x)B(1-x) alloys lack formal translational symmetry and thus cannot be described by the language of band-structure dispersion E(k(→)). Yet, many alloy experiments are interpreted phenomenologically precisely by constructs derived from wave vector k(→), e.g., effective masses or van Hove singularities. Here we use large supercells with randomly distributed A and B atoms, whereby many different local environments are allowed to coexist, and transform the eigenstates into an effective band structure (EBS) in the primitive cell using a spectral decomposition. The resulting EBS reveals the extent to which band characteristics are preserved or lost at different compositions, band indices, and k(→) points, showing in (In,Ga)N the rapid disintegration of the valence band Bloch character and in Ga(N,P) the appearance of a pinned impurity band.

  2. Design of a Very Small Residual Dispersion Fiber System for DWDM Operation Over the Entire C - & L- Bands of EDFA

    Institute of Scientific and Technical Information of China (English)

    Ravi K.Varshney; I.C.Goyal; A.K.Ghatak; Siny Antony C.


    We have given design of a very small residual dispersion fiber system consisting of a small dispersion fiber(SDF) with flat modal field and a corresponding dual core coaxial dispersion compensating fiber (DCF).

  3. Valency and molecular structure

    CERN Document Server

    Cartmell, E


    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

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

    Energy Technology Data Exchange (ETDEWEB)

    Meevasana, Warawat


    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.

  5. A Simple Configuration for 40 Gbit/s CSRZ Signal Generation with Electrical Band-Limiting to Achieve Large Dispersion Tolerance

    Institute of Scientific and Technical Information of China (English)

    Dong-Soo; Lee; Man; Seop; Lee; Ampalavanapillai; Nirmalathas


    We present a novel configuration for carrier suppressed return-to-zero (CSRZ) signal generation, which only requires a single stage Mach-Zehnder (MZ) modulator in conjunction with an electrical mixer. Electrical band-limiting is also introduced to increase dispersion tolerance without causing additional penalty due to nonlinear effects in long haul dense wavelength division multiplexed (DWDM) CSRZ systems using conventional launch power levels.

  6. Reduction of timing jitter and intensity noise in normal-dispersion passively mode-locked fiber lasers by narrow band-pass filtering. (United States)

    Qin, Peng; Song, Youjian; Kim, Hyoji; Shin, Junho; Kwon, Dohyeon; Hu, Minglie; Wang, Chingyue; Kim, Jungwon


    Fiber lasers mode-locked with normal cavity dispersion have recently attracted great attention due to large output pulse energy and femtosecond pulse duration. Here we accurately characterized the timing jitter of normal-dispersion fiber lasers using a balanced cross-correlation method. The timing jitter characterization experiments show that the timing jitter of normal-dispersion mode-locked fiber lasers can be significantly reduced by using narrow band-pass filtering (e.g., 7-nm bandwidth filtering in this work). We further identify that the timing jitter of the fiber laser is confined in a limited range, which is almost independent of cavity dispersion map due to the amplifier-similariton formation by insertion of the narrow bandpass filter. The lowest observed timing jitter reaches 0.57 fs (rms) integrated from 10 kHz to 10 MHz Fourier frequency. The rms relative intensity noise (RIN) is also reduced from 0.37% to 0.02% (integrated from 1 kHz to 5 MHz Fourier frequency) by the insertion of narrow band-pass filter.

  7. Photoemission measurement of Fermi surface, band dispersion and quasiparticle lifetime in YBa sub 2 Cu sub 3 O sub 6. 9

    Energy Technology Data Exchange (ETDEWEB)

    Campuzano, J.C. (Argonne National Lab., IL (USA) Illinois Univ., Chicago, IL (USA). Dept. of Physics); Jennings, G.; Veal, B.W.; Benedek, R. (Argonne National Lab., IL (USA)); Arko, A.J.; List, R.S. (Los Alamos National Lab., NM (USA))


    High resolution (20 MeV) angle-resolved photoemission measurements on single-crystals of YBa{sub 2}Cu{sub 3}O{sub 6.9} were analyzed to obtain band dispersion and quasiparticle lifetimes. The mass enhancement is 1.2 for a Cu-O plane band mass and 1.0 for the Pd{Pi} chain band. Fitting measured energy distribution curves to a model spectrum that includes self-energy corrections, we find that the imaginary part of the self-energy varies quadratically in the immediate vicinity of E{sub F}, and becomes linear above {approximately}20 MeV. 15 refs., 6 figs.

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

    Institute of Scientific and Technical Information of China (English)

    LU Yan-Wu(吕燕伍); SUN Gregory


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

  9. 含夹矸煤层的Love型槽波频散特征%Dispersion Characteristics of Love Channel Waves In Coal Bed With Dirt Band

    Institute of Scientific and Technical Information of China (English)

    匡伟; 李德春; 张昭; 杨小慧


    为了研究夹矸对煤层槽波特征的影响,从理论上推导了含夹矸煤层模型的Love型槽波频散方程。通过建立不同地层模型,研究夹矸的厚度、位置、速度变化对槽波特征的影响规律。研究结果可为槽波实际资料的分析、埃里相识别、数据处理提供参考依据。%To study how dirt band influences on the dispersion characteristics of channel waves, the dispersion function for Love type channel waves in a coal bed with dirt bands is derived. Building various models by changing thickness, position and velocity of dirt band, to study how those parameters influence on the propagation of Love type channel wave. Results can provide a basis for data anal-ysis, Ariy phase recognition and data processing.

  10. Unfolding the band structure of GaAsBi (United States)

    Maspero, R.; Sweeney, S. J.; Florescu, Marian


    Typical supercell approaches used to investigate the electronic properties of GaAs(1-x)Bi(x) produce highly accurate, but folded, band structures. Using a highly optimized algorithm, we unfold the band structure to an approximate E≤ft(\\mathbf{k}\\right) relation associated with an effective Brillouin zone. The dispersion relations we generate correlate strongly with experimental results, confirming that a regime of band gap energy greater than the spin-orbit-splitting energy is reached at around 10% bismuth fraction. We also demonstrate the effectiveness of the unfolding algorithm throughout the Brillouin zone (BZ), which is key to enabling transition rate calculations, such as Auger recombination rates. Finally, we show the effect of disorder on the effective masses and identify approximate values for the effective mass of the conduction band and valence bands for bismuth concentrations from 0-12%.

  11. 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. (United States)

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


    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.

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

    Institute of Scientific and Technical Information of China (English)

    LIN Yan-Ting; REN Bo; ZHAO Xiang-Yong; WANG Fei-Fei; WANG Yao-Jin; XU Hai-Qing; LIN Di; LUO Hao-Su


    Refractive indices and extinction coefficients of 0.92Pb(Mg1/3 Nb2/a )O3-0.08Pb Ti03 (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.

  13. Dispersion-tolerant two-photon Michelson interferometer using telecom-band frequency-entangled photon pairs generated by spontaneous parametric downconversion (United States)

    Yoshizawa, Akio; Fukuda, Daiji; Tsuchida, Hidemi; Yamamoto, Noritsugu


    The chromatic group velocity dispersion tolerance of a fiber-optic two-photon interferometer is characterized for telecom-band photon pairs that are frequency entangled. Two indium-gallium-arsenide single-photon detectors are used to record the coincidence counts. A single-wavelength laser diode continuously pumps a periodically poled lithium niobate waveguide of 1-mm length. For near-degenerate spontaneous parametric downconversion, it generates wideband entangled collinear photon pairs. The spectral width of 115.8 nm is centered at 1550 nm. It is restricted by the performance of the single-photon detectors whose efficiency is poor beyond 1610 nm. Using a Michelson interferometer, two-photon interference signals are recorded with and without frequency entanglement. The frequency-entangled photon pairs are found to exhibit dispersion-tolerant two-photon interference, even though the two paths through the interferometer have different group velocity dispersion. The observed two-photon interference signal has a correlation time of 42.7 fs, in good agreement with calculations for a 115.8-nm spectral width. For comparison, results are also presented for photon pairs lacking frequency entanglement.

  14. Stark spectroscopy of mixed-valence systems. (United States)

    Silverman, Lisa N; Kanchanawong, Pakorn; Treynor, Thomas P; Boxer, Steven G


    Many mixed-valence systems involve two or more states with different electric dipole moments whose magnitudes depend upon the charge transfer distance and the degree of delocalization; these systems can be interconverted by excitation of an intervalence charge transfer transition. Stark spectroscopy involves the interaction between the change in dipole moment of a transition and an electric field, so the Stark spectra of mixed-valence systems are expected to provide quantitative information on the degree of delocalization. In limiting cases, a classical Stark analysis can be used, but in intermediate cases the analysis is much more complex because the field affects not only the band position but also the intrinsic bandshape. Such non-classical Stark effects lead to widely different bandshapes. Several examples of both classes are discussed. Because electric fields are applied to immobilized samples, complications arise from inhomogeneous broadening, along with other effects that limit our ability to extract unique parameters in some cases. In the case of the radical cation of the special pair in photosynthetic reaction centres, where the mixed-valence system is in a very complex but structurally well-defined environment, a detailed analysis can be performed.

  15. Band-structure engineering in conjugated 2D polymers. (United States)

    Gutzler, Rico


    Conjugated polymers find widespread application in (opto)electronic devices, sensing, and as catalysts. Their common one-dimensional structure can be extended into the second dimension to create conjugated planar sheets of covalently linked molecules. Extending π-conjugation into the second dimension unlocks a new class of semiconductive polymers which as a consequence of their unique electronic properties can find usability in numerous applications. In this article the theoretical band structures of a set of conjugated 2D polymers are compared and information on the important characteristics band gap and valence/conduction band dispersion is extracted. The great variance in these characteristics within the investigated set suggests 2D polymers as exciting materials in which band-structure engineering can be used to tailor sheet-like organic materials with desired electronic properties.

  16. [Hyperspectral Detection Model for Soil Dispersion in Zhouqu Debris Flow Source Region]. (United States)

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


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

  17. Determination of optical constant and dispersion parameters of Se75Sb10In15 thin film characterized by wide band gap (United States)

    Abd-Elrahman, M. I.; Abu-Sehly, A. A.; El-sonbaty, Sherouk Sh.; Hafiz, M. M.


    Chalcogenide Se75Sb10In15 thin films of different thickness (50-300 nm) are deposited using thermal evaporation technique. The thermogram of the chalcogenide bulk Se75Sb10In15 is obtained using a differential scanning calorimetry (DSC). The crystallization temperature T c, peak crystallization temperature T p and melting temperature T m, are identified. The X-ray diffraction (XRD) examination indicates the crystallinity of the as-deposited film decreases with increasing of thickness. Optical transmission and reflection spectra are recorded in the wavelength range of the incident photons from 250 to 2500 nm. It is found that the film thickness affects the absorption coefficient, refractive index, extinction coefficient and the width of the tails of localized states in the gap region. The absorption mechanism of the as-deposited films is a direct allowed transition. The optical band gap energy ( E g) decreases from 3.31 to 2.51 eV with increasing the film thickness from 50 to 300 nm. The behavior of E g is explained on the basis of the structure disorders in the thicker films. The effect of the film thickness on the single-oscillator and dispersion energies is studied by the dispersion analyses of the refractive index.

  18. Calculations of Lamb wave band gaps and dispersions for piezoelectric phononic plates using mindlin's theory-based plane wave expansion method. (United States)

    Hsu, Jin-Chen; Wu, Tsung-Tsong


    Based on Mindlin's piezoelectric plate theory and the plane wave expansion method, a formulation is proposed to study the frequency band gaps and dispersion relations of the lower-order Lamb waves in two-dimensional piezoelectric phononic plates. The method is applied to analyze the phononic plates composed of solid-solid and airsolid constituents with square and triangular lattices, respectively. Factors that influence the opening and width of the complete Lamb wave gaps are identified and discussed. For solid/solid phononic plates, it is suggested that the filling material be chosen with larger mass density, proper stiffness, and weak anisotropic factor embedded in a soft matrix in order to obtain wider complete band gaps of the lower-order Lamb waves. By comparing to the calculated results without considering the piezoelectricity, the influences of piezoelectric effect on Lamb waves are analyzed as well. On the other hand, for air/solid phononic plates, a background material itself with proper anisotropy and a high filling fraction of air may favor the opening of the complete Lamb wave gaps.

  19. Design of a Very Small Residual Dispersion Fiber System for DWDM Operation Over the Entire C -&L-Bands of EDFA

    Institute of Scientific and Technical Information of China (English)

    Ravi; K.; Varshney; I.C.; Goyal; A.K.; Ghatak; Siny; Antony; C.


    We have given design of a very small residual dispersion fiber system consisting of a small dispersion fiber (SDF) with flat modal field and a corresponding dual core coaxial dispersion compensating fiber (DCF).

  20. 应变补偿多量子阱价带结构Kohn-Luttinger Hamiltonian方程的能量表象求解方法%Solution of Kohn-Luttinger Hamiltonian Equation in Energy Representation for Valence Band Structures of Strain-compensated Multiple Quantum Wells

    Institute of Scientific and Technical Information of China (English)

    马春生; 田丰收; 孙洪波; 刘式墉


    The multi-well energy representation technique is developed for analyzing the valence band structures of strain-compensated multiple quantum well (SCQW) systems. Taking the energy eigenfunctions of both the heavy- and light-holes at the Γ point as the base vectors to set up the energy representation, we solve the Kohn-Luttinger Hamiltonian (KLM) equation in this representation, and obtain the quantized energy bands and the energy eigenvectors of both the heavy- and light-holes at the non- Γ points. By using this technique, the effects of the number of wells and the distance between wells on the valence band structures of SCQW systems can be analyzed efficiently, and the energy characteristic matrix obtained by this technique is much smaller than that of the k.p method, so the calculation can be performed more easily with a microcomputer.%本文提出一种多阱能量表象方法用来分析应变补偿多量子 阱的价带结构。这一方法是把应变补偿多量子阱的价带Γ点z方向重 轻空穴的能量本征函数作为基矢量建立能量表象,把非Γ点的重轻空 穴的能量本征函数按这些基矢量进行傅里叶级数展开,带入 Kohn-Luttinger Hamiltonian(KLM)方程中得到相应的能量特征矩阵, 进 而得到其非Γ点的重轻空穴的能量本征值和相应的本征矢。与k.p方法 相比,这一方法的优点在于能够有效地分析出阱数和阱间距离对应变 补偿多量子阱的能带结构产生的影响,并且所得的能量特征矩阵的阶 数要小得多,很容易在微机上进行运算。

  1. Corrugated flat band as an origin of large thermopower in hole doped PtSb2

    Directory of Open Access Journals (Sweden)

    Kouta Mori


    Full Text Available The origin of the recently discovered large thermopower in hole-doped PtSb2 is theoretically analyzed based on a model constructed from first principles band calculation. It is found that the valence band dispersion has an overall flatness combined with some local ups and downs, which gives small Fermi surfaces scattered over the entire Brillouin zone. The Seebeck coefficient is calculated using this model, which gives good agreement with the experiment. We conclude that the good thermoelectric property originates from this “corrugated flat band”, where the coexistence of large Seebeck coefficient and large electric conductivity is generally expected.

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

    Energy Technology Data Exchange (ETDEWEB)

    Bruce Kang


    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.

  3. Optical band gap and refractive index dispersion parameters of As x Se70Te30- x (0≤ x≤30 at.%) amorphous films (United States)

    Aly, Kamal A.


    Amorphous As x Se70Te30- x thin films with (0≤ x≤30 at.%) were deposited onto glass substrates by using thermal evaporation method. The transmission spectra T( λ) of the films at normal incidence were measured in the wavelength range 400-2500 nm. A straightforward analysis proposed by Swanepoel based on the use of the maxima and minima of the interference fringes has been used to drive the film thickness, d, the complex index of refraction, n, and the extinction coefficient, k. The dispersion of the refractive index is discussed in terms of the single-oscillator Wemple and DiDomenico model (WDD). Increasing As content is found to affect the refractive index and the extinction coefficient of the As x Se70Te30- x films. With increasing As content the optical band gap increases while the refractive index decreases. The optical absorption is due to allowed indirect transition. The chemical bond approach has been applied successfully to interpret the increase of the optical gap with increasing As content.

  4. k.p theory of freestanding narrow band gap semiconductor nanowires (United States)

    Luo, Ning; Liao, Gaohua; Xu, H. Q.


    We report on a theoretical study of the electronic structures of freestanding nanowires made from narrow band gap semiconductors GaSb, InSb and InAs. The nanowires are described by the eight-band k.p Hamiltonians and the band structures are computed by means of the finite element method in a mixture basis consisting of linear triangular elements inside the nanowires and constrained Hermite triangular elements near the boundaries. The nanowires with two crystallographic orientations, namely the [001] and [111] orientations, and with different cross-sectional shapes are considered. For each orientation, the nanowires of the three narrow band gap semiconductors are found to show qualitatively similar characteristics in the band structures. However, the nanowires oriented along the two different crystallographic directions are found to show different characteristics in the valence bands. In particular, it is found that all the conduction bands show simple, good parabolic dispersions in both the [001]- and [111]-oriented nanowires, while the top valence bands show double-maximum structures in the [001]-oriented nanowires, but single-maximum structures in the [111]-oriented nanowires. The wave functions and spinor distributions of the band states in these nanowires are also calculated. It is found that significant mixtures of electron and hole states appear in the bands of these narrow band gap semiconductor nanowires. The wave functions exhibit very different distribution patterns in the nanowires oriented along the [001] direction and the nanowires oriented along the [111] direction. It is also shown that single-band effective mass theory could not reproduce all the band state wave functions presented in this work.

  5. Electronic structure of NiO: Correlation and band effects

    Energy Technology Data Exchange (ETDEWEB)

    Shen, Z. (Stanford Electronics Laboratory, Stanford University, Stanford, California (USA)); List, R.S. (Los Alamos National Laboratory, Los Alamos, New Mexico (USA)); Dessau, D.S.; Wells, B.O. (Stanford Electronics Laboratory, Stanford University, Stanford, California (USA)); Jepsen, O. (Max-Planck-Institute for Solid State Research, D-7000 Stuttgart 80 (Federal Republic of Germany)); Arko, A.J.; Barttlet, R. (Los Alamos National Laboratory, Los Alamos, New Mexico (USA)); Shih, C.K. (Department of Physics, University of Texas, Austin, Texas (USA)); Parmigiani, F. (IBM Research Division, Almaden Research Center, 650 Harry Road, San Jose, California (USA)); Huang, J.C.; Lindberg, P.A.P. (Stanford Electronics Laboratory, Stanford University, Stanford, California (USA))


    We have performed angle-resolved-photoemission experiments and local-density-functional (LDA) band calculations on NiO to study correlation and band effects of this conceptually important compound. Our experimental result suggests a dual nature of the electronic structure of NiO. On the one hand, the LDA band calculation has some relevance to the electronic structure of NiO, and the inclusion of the antiferromagnetic order is essential. For the lower O 2{ital p} bands, the LDA calculation agrees almost perfectly with experimental energy positions and dispersion relations. On the other hand, discrepancies between the experiment and the LDA calculation do exist, especially for the Ni 3{ital d} bands and the O 2{ital p} bands that are heavily mixed with the Ni 3{ital d} bands. It appears that the main discrepancies between the experimental results and the LDA calculation are concentrated in the regions of the insulating gap and the valence-band satellite. In addition to these results, we also report the interesting angle and photon-energy dependence of the satellite emission. The above results show that the angle-resolved-photoemission studies can provide much additional information about the electronic structure of correlated materials like NiO.

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

    Energy Technology Data Exchange (ETDEWEB)

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


    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.

  7. L-band transmission over 1000 km using standard and dispersion compensating fibers in a pre-compensation scheme optimised at 1550 nm

    DEFF Research Database (Denmark)

    Peucheret, Christophe; Muñoz, Irene; Buxens, Alvaro A.;


    Transmission over 1000 km of a 10 Gbit/s signal at 1597 nm is demonstrated in a recirculating loop using standard fibre and wideband dispersion-compensating fibre in the pre-compensation configuration. It is shown that dispersion maps optimised for 1550 nm can be successfully used in the L...

  8. In-Medium Pion Valence Distribution Amplitude

    CERN Document Server

    Tsushima, K


    After a brief review of the quark-based model for nuclear matter, and some pion properties in medium presented in our previous works, we report new results for the pion valence wave function as well as the valence distribution amplitude in medium, which are presented in our recent article. We find that both the in-medium pion valence distribution and the in-medium pion valence wave function, are substantially modified at normal nuclear matter density, due to the reduction in the pion decay constant.

  9. In-Medium Pion Valence Distribution Amplitude (United States)

    Tsushima, K.; de Melo, J. P. B. C.


    After a brief review of the quark-based model for nuclear matter, and some pion properties in medium presented in our previous works, we report new results for the pion valence wave function as well as the valence distribution amplitude in medium, which are presented in our recent article. We find that both the in-medium pion valence distribution and the in-medium pion valence wave function, are substantially modified at normal nuclear matter density, due to the reduction in the pion decay constant.

  10. Electronic band structure of a type-Ⅱ 'W' quantum well calculated by an eight-band k·p model

    Institute of Scientific and Technical Information of China (English)

    Yu Xiu; Gu Yong-Xian; Wang Qing; Wei Xin; Chen Liang-Hui


    In this paper, we present an investigation of type-Ⅱ 'W' quantum wells for the InAs/Ga1-xInxSb/AlSb family, where 'W' denotes the conduction profile of the material. We focus our attention on using the eight-band k·p model to calculate the band structures within the framework of finite element method. For the sake of clarity, the simulation in this paper is simplified and based on only one period-AlSb/InAs/Ga1-xInxSb/InAs/AlSb. The obtained numerical results include the energy levels and wavefunctions of carriers. We discuss the variations of the electronic properties by changing several important parameters, such as the thickness of either InAs or Ga1-xInxSb layer and the alloy composition in Ga1-xInxSb separately. In the last part, in order to compare the eight-band k·p model, we recalculate the conduction bands of the 'W' structure using the one-band k·p model and then discuss the difference between the two results, showing that conduction bands are strongly coupled with valence bands in the narrow band gap structure. The in-plane energy dispersions, which illustrate the suppression of the Auger recombination process, are also obtained.

  11. Valence-Bond Theory and Chemical Structure. (United States)

    Klein, Douglas J.; Trinajstic, Nenad


    Discussed is the importance of valence bond theory on the quantum-mechanical theory of chemical structure and the nature of the chemical bond. Described briefly are early VB theory, development of VB theory, modern versions, solid-state applications, models, treatment in textbooks, and flaws in criticisms of valence bond theory. (KR)

  12. Valence bands, oxygen in planes and chains, and surface changes for single crystals of M/sub 2/CuO/sub 4/ and MBa/sub 2/Cu/sub 3/O/sub x/ (M = Pr,Nd,Eu,Gd)

    Energy Technology Data Exchange (ETDEWEB)

    Weaver, J.H.; Meyer H.M. III; Wagener, T.J.; Hill, D.M.; Gao, Y.; Peterson, D.; Fisk, Z.; Arko, A.J.


    X-ray photoemission results for single crystals of M/sub 2/CuO/sub 4/ (M = Pr,Eu,Gd), MBa/sub 2/Cu/sub 3/O/sub x/ (M = Nd,Gd), and CuO are sintered La/sub 1.85/Sr/sub 0.15/CuO/sub 4/ and YBa/sub 2/Cu/sub 3/O/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 Pr/sub 2/CuO/sub 4/ and NdBa/sub 2/Cu/sub 3/O/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 /similar to/528 eV that can be resolved into features separated by /similar to/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.

  13. Band calculation of lonsdaleite Ge (United States)

    Chen, Pin-Shiang; Fan, Sheng-Ting; Lan, Huang-Siang; Liu, Chee Wee


    The band structure of Ge in the lonsdaleite phase is calculated using first principles. Lonsdaleite Ge has a direct band gap at the Γ point. For the conduction band, the Γ valley is anisotropic with the low transverse effective mass on the hexagonal plane and the large longitudinal effective mass along the c axis. For the valence band, both heavy-hole and light-hole effective masses are anisotropic at the Γ point. The in-plane electron effective mass also becomes anisotropic under uniaxial tensile strain. The strain response of the heavy-hole mass is opposite to the light hole.

  14. Development of Remote Plutonium Valence State Analyzer

    Institute of Scientific and Technical Information of China (English)


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

  15. Photonic Band Structures of BCC Crystals Containing Dispersive Material%由色散材料构成的体心立方晶体的光子能带计算

    Institute of Scientific and Technical Information of China (English)



    计算了小球排列构成的体心立方结构的光子带隙性质,小球的介电函数可以是极化激元型或等离子型.虽然在通常的介电材料体心立方结构中并不容易形成光子带隙,但在我们考虑的这两类情况中均发现绝对带隙.本文中讨论的光子能带结构是由非常有效的矢量波多重散射方法计算,该方法可以精确地处理介电函数在界面附近的突变.%The photonic band gap properties of an array of spheres arranged in the body-center-cubic (BCC) structure have been calculated. The spheres are made up of dielectric material that has dielectric properties describable by the polariton and plasmon-type dispersion relationship. We find that absolute photonic gaps can be obtained in both cases although the BCC structure is known to be unfavorable for the formation of photonic band gaps. The photonic band structures are calculated by an efficient vector-wave multiple scattering method which can deal accurately with the sharp changes of dielectric functions near the interface.

  16. Laser angle-resolved photoemission as a probe of initial state kz dispersion, final-state band gaps, and spin texture of Dirac states in the Bi2Te3 topological insulator (United States)

    Ä; rrälä, Minna; Hafiz, Hasnain; Mou, Daixiang; Wu, Yun; Jiang, Rui; Riedemann, Trevor; Lograsso, Thomas A.; Barbiellini, Bernardo; Kaminski, Adam; Bansil, Arun; Lindroos, Matti


    We have obtained angle-resolved photoemission spectroscopy (ARPES) spectra from single crystals of the topological insulator material Bi2Te3 using a tunable laser spectrometer. The spectra were collected for 11 different photon energies ranging from 5.57 to 6.70 eV for incident light polarized linearly along two different in-plane directions. Parallel first-principles, fully relativistic computations of photointensities were carried out using the experimental geometry within the framework of the one-step model of photoemission. A reasonable overall accord between theory and experiment is used to gain insight into how properties of the initial- and final-state band structures as well as those of the topological surface states and their spin textures are reflected in the laser-ARPES spectra. Our analysis reveals that laser-ARPES is sensitive to both the initial-state kz dispersion and the presence of delicate gaps in the final-state electronic spectrum.

  17. Direct observation of the band structure in bulk hexagonal boron nitride (United States)

    Henck, Hugo; Pierucci, Debora; Fugallo, Giorgia; Avila, José; Cassabois, Guillaume; Dappe, Yannick J.; Silly, Mathieu G.; Chen, Chaoyu; Gil, Bernard; Gatti, Matteo; Sottile, Francesco; Sirotti, Fausto; Asensio, Maria C.; Ouerghi, Abdelkarim


    A promising route towards nanodevice applications relies on the association of graphene and transition metal dichalcogenides with hexagonal boron nitride (h -BN ). Due to its insulating nature, h -BN has emerged as a natural substrate and gate dielectric for graphene-based electronic devices. However, some fundamental properties of bulk h -BN remain obscure. For example, the band structure and the position of the Fermi level have not been experimentally resolved. Here, we report a direct observation of parabolic dispersions of h -BN crystals using high-resolution angle-resolved photoemission spectroscopy (ARPES). We find that h -BN exfoliation on epitaxial graphene enables overcoming the technical difficulties of using ARPES with insulating materials. We show trigonal warping of the intensity maps at constant energy. The valence-band maxima are located around the K points, 2.5 eV below the Fermi level, thus confirming the residual p -type character of typical h -BN .

  18. Valence space electron momentum spectroscopy of diborane

    Energy Technology Data Exchange (ETDEWEB)

    Wang Feng [Centre for Molecular Simulation, Swinburne University of Technology, P.O. Box 218, Hawthorn, Melbourne, Vic. 3122 (Australia)]. E-mail:; Pang Wenning [Department of Physics, Polarization Physics Laboratory, Tsinghua University, Beijing 100084 (China); Huang Ming [Department of Physics, Polarization Physics Laboratory, Tsinghua University, Beijing 100084 (China)


    A non-classical mechanism of binding in diborane (B{sub 2} H{sub 6}) is derived quantum-mechanically (B3LYP/6-311++G**) using a dual-space analysis. High-resolution binding-energy spectra of diborane, generated using an outer-valence Green's-function and density-functional theory with a statistical average of model orbital potentials (SAOP), agree satisfactorily with experiment. Electron-correlation energies of diborane produce orbital-based variations in ionization energy in the valence space, but with negligible impact on the shape of only a{sub g} symmetry orbitals as indicated in momentum space. The present work indicates quantitatively that (a) the pair of three-centre banana-shaped B-H{sub b}-B bonds are more accurately described as one diamond-shaped bond with B-H{sub b}-B-H{sub b}, (b) all bonds in diborane are electron-deficient including the four equivalent B-H{sub t} bonds, (c) there is no pure B?B bond but contributions from all valence orbitals form an unconventional electron-deficient B-B bond, and (d) only two innermost valence orbitals - 2a{sub g} and 2b{sub 1u} - are sp{sup 2}-hybridized and no evidence indicates other valence orbitals of diborane to be hybridized.

  19. Electronic and thermoelectric properties of Mexican hat bands in van-der-Waals materials (United States)

    Wickramaratne, Darshana; Zahid, Ferdows; Lake, Roger


    Mexican hat dispersions are relatively common in few-layer two-dimensional materials. In one to four monolayers of the group-III chalcogenides (GaS, GaSe, InS, InSe) and Bi2Se3 the valence band undergoes a band inversion from a parabolic to an inverted Mexican hat dispersion as the film thickness is reduced from bulk to a single monolayer. The band inversion is robust against changes in stacking order, omission or inclusion of spin-orbit coupling and the choice of functional. The Mexican hat dispersion results in a 1/√{ E} singularity in the two-dimensional density of states and a step-function turn on in the density of modes. The largest radius of the ring of states occurs for a single monolayer of each material. The dispersion with the largest radius coincides with the maximum power factor and ZT for a material at room temperature. Ab-initio electronic structure calculations are used with a Landauer approach to calculate the thermoelectric transport coefficients. Analytical models of the Mexican hat and the parabolic dispersions are used for comparison and analysis. Vertically biased bilayer graphene could serve as an experimental test-bed for measuring this effect since the radius of the Mexican hat band edge increases linearly with vertical electric field. Support by the NSF and SRC-NRI Project 2204.001 (NSF-ECCS-1124733), FAME, one of six centers of STARnet, a SRC program sponsored by MARCO and DARPA and the use of XSEDE NSF Grant # OCI-1053575.

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

    Energy Technology Data Exchange (ETDEWEB)

    Huang, Qin; Li, Jin; Bi, Xiaofang


    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.

  1. Multicolor emission from intermediate band semiconductor ZnO1‑xSex (United States)

    Welna, M.; Baranowski, M.; Linhart, W. M.; Kudrawiec, R.; Yu, K. M.; Mayer, M.; Walukiewicz, W.


    Photoluminescence and photomodulated reflectivity measurements of ZnOSe alloys are used to demonstrate a splitting of the valence band due to the band anticrossing interaction between localized Se states and the extended valence band states of the host ZnO matrix. A strong multiband emission associated with optical transitions from the conduction band to lower E‑ and upper E+ valence subbands has been observed at room temperature. The composition dependence of the optical transition energies is well explained by the electronic band structure calculated using the kp method combined with the band anticrossing model. The observation of the multiband emission is possible because of relatively long recombination lifetimes. Longer than 1 ns lifetimes for holes photoexcited to the lower valence subband offer a potential of using the alloy as an intermediate band semiconductor for solar power conversion applications.

  2. Affective Priming with Associatively Acquired Valence (United States)

    Aguado, Luis; Pierna, Manuel; Saugar, Cristina


    Three experiments explored the effect of affectively congruent or incongruent primes on evaluation responses to positive or negative valenced targets (the "affective priming" effect). Experiment 1 replicated the basic affective priming effect with Spanish nouns: reaction time for evaluative responses (pleasant/unpleasant) were slower on…

  3. Masked emotional priming beyond global valence activations

    NARCIS (Netherlands)

    Rohr, M.; Degner, J.; Wentura, D.


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

  4. Bond valence at mixed occupancy sites. I. Regular polyhedra. (United States)

    Bosi, Ferdinando


    Bond valence sum calculations at mixed occupancy sites show the occurrence of systematic errors leading to apparent violations of the Valence Sum Rule (bond valence theory) in regular and unstrained bonding environments. The systematic deviation of the bond valence from the expected value is observed in the long-range structure, and is discussed from geometric and algebraic viewpoints. In the valence-length diagram, such a deviation arises from discrepancies between the intersection points of the long-range bond valences and the theoretical bond valences with the valence-length curves of involved cations. Three factors cause systematic errors in the bond valences: difference in atomic valences, bond valence parameters Ri (the length of a bond of unit valence) and bond valence parameters bi (the bond softness) between the involved cations over the same crystallographic site. One important consequence strictly related to the systematic errors is that they lead to erroneous bond strain values for mixed occupancy sites indicating underbonding or overbonding that actually does not exist.

  5. Silicene Nano-Ribbons: Strong Resistance Towards Oxidation due to sp2 Hybridization of the Si Valence Orbitals (United States)

    Le Lay, Guy; de Padova, Paola; Quaresima, Claudio; Olivieri, Bruno; Perfetti, Paolo


    We have synthesized for the first time silicene, that is, a new silicon allotrope analogous to graphene recently theoretically predicted, in the form of a massively parallel array of quantized zigzag nano-ribbons with a common ``magic'' width of 1.6 nm. They display characteristic linear band dispersions similar to the Dirac cones of graphene, in correspondence with their hexagonal arrangement seen in STM imaging. Here we show, through the angle-dependence of REEL spectra taken at the Si L2 , 3 edge, the typical signatures of 2p --> π * and 2p --> σ * transitions associated with sp 2 hybridization of the Si valence orbitals. We further show through high-resolution synchrotron radiation Si 2p core-level spectroscopy measurements that the afore mentioned silicene grating is very resistant toward oxidation. Typically, the oxygen uptake starts at about 104 higher doses than on the clean Si(111)7x7 surface. Indeed, this striking behavior is directly related to the sp 2 bonding, an additional confirmation of the silicene (i.e., graphene-like) nature of the nano-ribbons.

  6. Valence Fluctuations in La2-xSrxCuO4

    NARCIS (Netherlands)

    Groot, R.A. de; Gutfreund, H.; Weger, M.


    Ab-initio electronic band structure calculations are presented for the perovskite La2CuO4 and for this material doped with Sr for a supercell of composition La3SrCu2O8. This material is close to the high Tc superconductor La2-xSrxCuO4 discovered recently. The Sr doping gives rise to strong valence f

  7. The chemical response of main-group extended solids to formal mixed valency: the case of LixBC. (United States)

    Fogg, A M; Darling, G R; Claridge, J B; Meldrum, J; Rosseinsky, M J


    The introduction of mixed valency into extended main-group solids is discussed using the example of hole-doped LiBC, where a combination of experimental measurements and density functional theory calculations is used to understand the observed electronic properties in terms of deviation from the expected rigid-band electronic structure behaviour.

  8. Observation of the anisotropic Dirac cone in the band dispersion of 112-structured iron-based superconductor Ca0.9La0.1FeAs2 (United States)

    Liu, Z. T.; Xing, X. Z.; Li, M. Y.; Zhou, W.; Sun, Y.; Fan, C. C.; Yang, H. F.; Liu, J. S.; Yao, Q.; Li, W.; Shi, Z. X.; Shen, D. W.; Wang, Z.


    CaFeAs2 is a parent compound of recently discovered 112-type iron-based superconductors. It is predicted to be a staggered intercalation compound that naturally integrates both quantum spin Hall insulating and superconducting layers and an ideal system for the realization of Majorana modes. We performed a systematical angle-resolved photoemission spectroscopy and first-principles calculation study of the slightly electron-doped CaFeAs2. We found that the zigzag As chain of 112-type iron-based superconductors play a considerable role in the low-energy electronic structure, resulting in the characteristic Dirac-cone like band dispersion as the prediction. Our experimental results further confirm that these Dirac cones only exist around the X but not Y points in the Brillouin zone, breaking the S4 symmetry at iron sites. Our findings present the compelling support to the theoretical prediction that the 112-type iron-based superconductors might host the topological nontrivial edge states. The slightly electron doped CaFeAs2 would provide us a unique opportunity to realize and explore Majorana fermion physics.

  9. Pion valence-quark parton distribution function

    Directory of Open Access Journals (Sweden)

    Lei Chang


    Full Text Available Within the Dyson–Schwinger equation formulation of QCD, a rainbow ladder truncation is used to calculate the pion valence-quark distribution function (PDF. The gap equation is renormalized at a typical hadronic scale, of order 0.5 GeV, which is also set as the default initial scale for the pion PDF. We implement a corrected leading-order expression for the PDF which ensures that the valence-quarks carry all of the pion's light-front momentum at the initial scale. The scaling behavior of the pion PDF at a typical partonic scale of order 5.2 GeV is found to be (1−xν, with ν≃1.6, as x approaches one.

  10. Janus Nematic Colloids with Designable Valence

    Directory of Open Access Journals (Sweden)

    Simon Čopar


    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.

  11. Evaluative conditioning induces changes in sound valence

    Directory of Open Access Journals (Sweden)

    Anna C. Bolders


    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.

  12. Masked emotional priming beyond global valence activations. (United States)

    Rohr, Michaela; Degner, Juliane; Wentura, Dirk


    An immense body of research demonstrates that emotional facial expressions can be processed unconsciously. However, it has been assumed that such processing takes place solely on a global valence-based level, allowing individuals to disentangle positive from negative emotions but not the specific emotion. In three studies, we investigated the specificity of emotion processing under conditions of limited awareness using a modified variant of an affective priming task. Faces with happy, angry, sad, fearful, and neutral expressions were presented as masked primes for 33 ms (Study 1) or 14 ms (Studies 2 and 3) followed by emotional target faces (Studies 1 and 2) or emotional adjectives (Study 3). Participants' task was to categorise the target emotion. In all three studies, discrimination of targets was significantly affected by the emotional primes beyond a simple positive versus negative distinction. Results indicate that specific aspects of emotions might be automatically disentangled in addition to valence, even under conditions of subjective unawareness.

  13. New route to the mixed valence semiquinone-catecholate based mononuclear FeIII and catecholate based dinuclear MnIII complexes: first experimental evidence of valence tautomerism in an iron complex. (United States)

    Shaikh, Nizamuddin; Goswami, Sanchita; Panja, Anangamohan; Wang, Xin-Yi; Gao, Song; Butcher, Ray J; Banerjee, Pradyot


    The semiquinone-catecholate based mixed valence complex, [FeIII(bispicen)(Cl4Cat)(Cl4SQ)] x DMF (1), and catecholate based (H2bispictn)[Mn2III(Cl4Cat)4(DMF)2] (2) (bispicen = N,N'-bis(2-pyridylmethyl)-1,2-ethanediamine, bispictn = N,N'-bis(2-pyridylmethyl)-1,3-propanediamine, Cl4Cat = tetrachlorocatecholate dianion, and Cl4SQ = tetrachlorosemiquinone radical anion) were synthesized directly utilizing a facile route. Both the complexes have been characterized by single crystal X-ray diffraction study. The electronic structures have been elucidated by UV-vis-NIR absorption spectroscopy, cyclic voltammetry, EPR, and magnetic properties. The structural as well as spectroscopic features support the mixed valence tetrachlorosemiquinone-tetrachlorocatecholate charge distribution in 1. The ligand based mixed valence state was further confirmed by the presence of an intervalence charge transfer (IVCT) band in the 1900 nm region both in solution and in the solid. The intramolecular electron transfer, a phenomenon known as valence tautomerism (VT), has been followed by electronic absorption spectroscopy. For 1, the isomeric form [FeIII(bispicen)(Cl4Cat)(Cl4SQ)] is favored at low temperature, while at an elevated temperature, the [FeII(bispicen)(Cl4SQ)2] redox isomer dominates. Infrared as well as UV-vis-NIR spectral characterization for 2 suggest that the MnIII(Cat)2- moiety is admixed with its mixed valence semiquinone-catecholate isomer MnII(SQ)(Cat)-, and the electronic absorption spectrum is dominated by the mixed charged species. The origin of the intervalence charge transfer band in the 1900 nm range is associated with the mixed valence form, MnII(Cl4Cat)(Cl4SQ)-. The observation of VT in complex 1 is the first example where a mixed valence semiquinone-catecholate iron(III) complex undergoes intramolecular electron transfer similar to manganese and cobalt complexes.

  14. 5th International Conference on Valence Fluctuations

    CERN Document Server

    Malik, S


    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...

  15. 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)

    Energy Technology Data Exchange (ETDEWEB)

    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: [New Technologies – Research Center, University of West Bohemia, Univerzitni 8, 306 14 Pilsen (Czech Republic)


    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 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 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.

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

    CERN Document Server

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


    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.

  17. Reactive Force Fields via Explicit Valency (United States)

    Kale, Seyit

    Computational simulations are invaluable in elucidating the dynamics of biological macromolecules. Unfortunately, reactions present a fundamental challenge. Calculations based on quantum mechanics can predict bond formation and rupture; however they suffer from severe length- and time-limitations. At the other extreme, classical approaches provide orders of magnitude faster simulations; however they regard chemical bonds as immutable entities. A few exceptions exist, but these are not always trivial to adopt for routine use. We bridge this gap by providing a novel, pseudo-classical approach, based on explicit valency. We unpack molecules into valence electron pairs and atomic cores. Particles bear ionic charges and interact via pairwise-only potentials. The potentials are informed of quantum effects in the short-range and obey dissociation limits in the long-range. They are trained against a small set of isolated species, including geometries and thermodynamics of small hydrides and of dimers formed by them. The resulting force field captures the essentials of reactivity, polarizability and flexibility in a simple, seamless setting. We call this model LEWIS, after the chemical theory that inspired the use of valence pairs. Following the introduction in Chapter 1, we initially focus on the properties of water. Chapter 2 considers gas phase clusters. To transition to the liquid phase, Chapter 3 describes a novel pairwise long-range compensation that performs comparably to infinite lattice summations. The approach is suited to ionic solutions in general. In Chapters 4 and 5, LEWIS is shown to correctly predict the dipolar and quadrupolar response in bulk liquid, and can accommodate proton transfers in both acid and base. Efficiency permits the study of proton defects at dilutions not accessible to experiment or quantum mechanics. Chapter 6 discusses explicit valency approaches in other hydrides, forming the basis of a reactive organic force field. Examples of simple

  18. Thermal Recombination: Beyond the Valence Quark Approximation

    CERN Document Server

    Müller, B; Bass, S A


    Quark counting rules derived from recombination models agree well with data on hadron production at intermediate transverse momenta in relativistic heavy-ion collisions. They convey a simple picture of hadrons consisting only of valence quarks. We discuss the inclusion of higher Fock states that add sea quarks and gluons to the hadron structure. We show that, when recombination occurs from a thermal medium, hadron spectra remain unaffected by the inclusion of higher Fock states. However, the quark number scaling for elliptic flow is somewhat affected. We discuss the implications for our understanding of data from the Relativistic Heavy Ion Collider.

  19. Reducing the negative valence of stressful memories through emotionally valenced, modality-specific tasks

    NARCIS (Netherlands)

    Tadmor, Avia; McNally, Richard J; Engelhard, Iris M


    BACKGROUND AND OBJECTIVES: People who perform a cognitively demanding secondary task while recalling a distressing memory often experience the memory as less emotional, vivid, or accurate during subsequent recollections. In this experiment, we tested whether the emotional valence (positive versus ne

  20. Quasiparticle Band Structure of BaS

    Institute of Scientific and Technical Information of China (English)

    LU Tie-Yu; CHEN De-Yan; HUANG Mei-Chun


    @@ We calculate the band structure of BaS using the local density approximation and the GW approximation (GWA),i.e. in combination of the Green function G and the screened Coulomb interaction W. The Ba 4d states are treated as valence states. We find that BaS is a direct band-gap semiconductor. The result shows that the GWA band gap (Eg-Gw = 3.921 eV) agrees excellently with the experimental result (Eg-EXPT = 3.88 eV or 3.9eV).

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

    Energy Technology Data Exchange (ETDEWEB)

    Powis, I. [School of Chemistry, University of Nottingham, Nottingham NG7 2RD (United Kingdom); Trofimov, A.B. [Laboratory of Quantum Chemistry, Irkutsk State University, 664003 Irkutsk (Russian Federation); A.E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences, 664033 Irkutsk (Russian Federation); Bodzuk, I.L. [Laboratory of Quantum Chemistry, Irkutsk State University, 664003 Irkutsk (Russian Federation); Holland, D.M.P., E-mail: [Daresbury Laboratory, Daresbury, Warrington, Cheshire, WA4 4AD (United Kingdom); Potts, A.W. [Department of Physics, King’s College, Strand, London WC2R 2LS (United Kingdom); Karlsson, L. [Department of Physics, Uppsala University, Box 530, SE-751 21 Uppsala (Sweden)


    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.

  2. Seniority Number in Valence Bond Theory. (United States)

    Chen, Zhenhua; Zhou, Chen; Wu, Wei


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

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

    Energy Technology Data Exchange (ETDEWEB)

    Sun, Shih-Jye, E-mail:


    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. - Highlights: • The spin moments of ZnO arise from the electrons trapped in oxygen vacancies. • The itinerant electrons residing in zinc vacancies fall into resonant valence bond states. • The ferromagnetism of ZnO is present as both oxygen and zinc vacancies are coexisting. • The couplings between the conduction band and both vacancy states both make the ferromagnetism decrease.

  4. Atoms in Valence Bond. Method, implementation and application

    NARCIS (Netherlands)

    Zielinski, M.L.


    The Atoms in Valence Bond (AiVB) approach is presented. The main goal was to develop a new and innovative approach, within the existing Valence Bond framework, to build and analyze the molecular VB wave function in terms of atoms and their atomic states, in a very user-friendly environment. The nece

  5. Prediction of valence and arousal from music features

    NARCIS (Netherlands)

    Den Brinker, A.C.; Van Dinther, C.H.B.A.; Skowronek, J.


    Mood is an important attribute of music and knowledge on mood can beused as a basic ingredient in music recommender and retrieval systems. Moods are assumed to be dominantly determined by two dimensions:valence and arousal. An experiment was conducted to attain data forsong-based ratings of valence

  6. Valency, Secondary Frequency, and Lexical Access: A Japanese Study. (United States)

    Yamada, Jun; Kayamoto, Yuriko


    A study examined the effects of valency (associative value representing the number of two-kanji words containing the first-positional kanji of the word) on recognition of two-kanji words in Japanese. Frequency and valency of the first constituent kanji were significant factors for word recognition, and frequency of the first constituent kanji was…

  7. Interpretation of monoclinic hafnia valence electron energy-loss spectra by time-dependent density functional theory (United States)

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


    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.

  8. Constraints to the flat band potential of hematite photo-electrodes. (United States)

    Hankin, A; Alexander, J C; Kelsall, G H


    We revisit the fundamental constraints that apply to flat band potential values at semiconductor photo-electrodes. On the physical scale, the Fermi level energy of a non-degenerate semiconductor at the flat band condition, EF(FB), is constrained to a position between the conduction band, EC, and the valence band, EV,: |EC| flat band potentials appear to lie outside these fundamental boundaries. In order to assess the validity of any determined flat band potential, the boundaries set by the conduction band and the valence band must be computed on both scales a priori, where possible. This is accomplished with the aid of an analytical reconstruction of the semiconductor|electrolyte interface in question. To illustrate this approach, we provide a case study based on synthetic hematite, α-Fe2O3. The analysis of this particular semiconductor is motivated by the large variance in the flat band potential values reported in the literature.

  9. Determination of band offsets at strained NiO and MgO heterojunction for MgO as an interlayer in heterojunction light emitting diode applications (United States)

    Singh, S. D.; Nand, Mangla; Ajimsha, R. S.; Upadhyay, Anuj; Kamparath, Rajiv; Mukherjee, C.; Misra, P.; Sinha, A. K.; Jha, S. N.; Ganguli, Tapas


    Valence band offset of 2.3 ± 0.4 eV at strained NiO/MgO heterojunction is determined from photoelectron spectroscopy (PES) measurements. The determined value of valence band offset is larger than that is predicted from first principle calculations, but is in corroboration with that obtained from band transitivity rule. Our PES result indicates a larger value of the valence band offset at strained NiO/MgO heterojunction and can be used to predict accurately carrier transport and electroluminescence mechanisms for n-ZnO/MgO/p-NiO and p-NiO/MgO/n-GaN heterojunction light emitting diodes.

  10. Valence XPS structure and chemical bond in Cs2UO2Cl4

    Directory of Open Access Journals (Sweden)

    Teterin Yury A.


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


    Directory of Open Access Journals (Sweden)

    Made Sri Satyawati


    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

  12. Dispersion Forces

    CERN Document Server

    Buhmann, Stefan Yoshi


    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...

  13. Positron annihilation with core and valence electrons

    CERN Document Server

    Green, D G


    $\\gamma$-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 ...

  14. One Way to Design a Valence-Skip Compound (United States)

    Hase, I.; Yanagisawa, T.; Kawashima, K.


    Valence-skip compound is a good candidate with high T c and low anisotropy because it has a large attractive interaction at the site of valence-skip atom. However, it is not easy to synthesize such compound because of (i) the instability of the skipping valence state, (ii) the competing charge order, and (iii) that formal valence may not be true in some compounds. In the present study, we show several examples of the valence-skip compounds and discuss how we can design them by first principles calculations. Furthermore, we calculated the electronic structure of a promising candidate of valence skipping compound RbTlCl3 from first principles. We confirmed that the charge-density wave (CDW) is formed in this compound, and the Tl atoms in two crystallographic different sites take the valence Tl1+ and Tl3+. Structure optimization study reveals that this CDW is stable at the ambient pressure, while this CDW gap can be collapsed when we apply pressure with several gigapascals. In this metallic phase, we can expect a large charge fluctuation and a large electron-phonon interaction.

  15. Mulliken-Hush analysis of a bis(triarylamine) mixed-valence system with a N...N distance of 28.7 A. (United States)

    Heckmann, Alexander; Amthor, Stephan; Lambert, Christoph


    An organic mixed valence compound with a spacer length of 25 unsaturated bonds separating two amine redox centres was synthesised and the electron transfer behaviour was investigated in the context of a Mulliken-Hush analysis in order to estimate the longest redox centre separation for which an intervalence charge transfer band can be observed.

  16. Photoinduced mixed valency in zinc porphyrin dimer of triruthenium cluster dyads. (United States)

    Henderson, Jane; Kubiak, Clifford P


    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 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.

  17. Valence bond and von Neumann entanglement entropy in Heisenberg ladders. (United States)

    Kallin, Ann B; González, Iván; Hastings, Matthew B; Melko, Roger G


    We present a direct comparison of the recently proposed valence bond entanglement entropy and the von Neumann entanglement entropy on spin-1/2 Heisenberg systems using quantum Monte Carlo and density-matrix renormalization group simulations. For one-dimensional chains we show that the valence bond entropy can be either less or greater than the von Neumann entropy; hence, it cannot provide a bound on the latter. On ladder geometries, simulations with up to seven legs are sufficient to indicate that the von Neumann entropy in two dimensions obeys an area law, even though the valence bond entanglement entropy has a multiplicative logarithmic correction.

  18. Valence Parity Renders z•-Type Ions Chemically Distinct


    Hubler, Shane L.; Jue, April; Keith, Jason; McAlister, Graeme C.; Craciun, Gheorghe; Coon, Joshua J.


    Here we report that the odd electron z•-type ions formed by the electron-based peptide dissociation methods (electron capture or transfer, ECD or ETD) have distinctive chemical compositions from other common product ion types. Specifically, b-, c-, and y-type ions have an odd number of atoms with an odd valence (e.g., N and H), while z•-type ions contain an even number of atoms with an odd valence. This tenet, referred to as the valence parity rule, mandates that no c-type ion shall have the ...

  19. Valence electron theory of graphite spheroidizing in primary crystallization

    Institute of Scientific and Technical Information of China (English)

    刘志林; 孙振国; 李志林


    Bond-length-difference (BLD) analysis results show that austenrte and cementite containing Mg, Zr. S have very different valence electron structures from Fe -C austenite and cementite. We find that this difference is the tie of absorption hypothesis, surface tension hypothesis, undercooling hypothesis in graphite spheroidizing theory. By using "the model of valence electron theory of drag-like effect" in our previous paper in crystallization theory, the spheroidizing effect of Mg and Zr and the anti-spheroidizing effect of S can be explained with the valence electron structure data of phases. Therefore, electron theory of graphite spheroidizing can be advanced.

  20. New Kronig-Penney Equation Emphasizing the Band Edge Conditions (United States)

    Szmulowicz, Frank


    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,…

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

    Directory of Open Access Journals (Sweden)

    G. Baskaran


    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.

  2. Eu valence and Fermi-surface development in EuX{sub 2}Si{sub 2} (X = Co, Rh, Ir) systems

    Energy Technology Data Exchange (ETDEWEB)

    Goetze, K. [Hochfeld-Magnetlabor Dresden, Helmholtz-Zentrum Dresden-Rossendorf (Germany); TU Dresden, Institut fuer Festkoerperphysik (Germany); Seiro, S.; Geibel, C.; Rosner, H.; Petzold, V. [MPI for Chemical Physics of Solids (Germany); Polyakov, A.; Wosnitza, J. [Hochfeld-Magnetlabor Dresden, Helmholtz-Zentrum Dresden-Rossendorf (Germany); Sheikin, I. [LNCMI-Grenoble (France); Suslov, A. [National High Magnetic Field Laboratory, Tallahassee (United States)


    The valence-fluctuating Eu systems EuX{sub 2}Si{sub 2}, with X being the transition metal Co, Ir, or Rh, show different types of ground states, strongly depending on X. The instability of the Eu 4f shell underlies this phenomenon and leads among other effects to different valence states ranging from Eu{sup 2+} over mixed valence and intermediate valence behavior to Eu{sup 3+}. Investigations on the structure and the magnetic behavior of EuCo{sub 2}Si{sub 2}, EuIr{sub 2}Si{sub 2}, and EuRh{sub 2}Si{sub 2} have revealed their Eu valence. Further experiments on specific heat and resistivity gave insights to magnetic ordering, electronic correlations, and possible valence fluctuations. We report about a systematic de Haas-van Alphen study on the Fermi-surface development of the EuX{sub 2}Si{sub 2} compounds in magnetic fields up to 35 T. High-quality single crystals were available for the first time. We focus on the Fermi-surface topology obtained by angle dependent measurements and discuss a comparison to band-structure calculations.

  3. Quantum Dot Detector Enhancement for Narrow Band Multispectral Applications (United States)


    holes in valence band. The increase of electron-hole pairs is bonding to the variation of the physical parameters. By analyzing the physical ...4 1.2.1 Properties of a Quantum Dot...4 Figure 5: Quantum Well made by GaAs and AlGaAs

  4. Band offsets at the CdS/CuInSe[sub 2] heterojunction

    Energy Technology Data Exchange (ETDEWEB)

    Wei, S.; Zunger, A. (National Renewable Energy Laboratory, Golden, Colorado 80401 (United States))


    The traditional explanation for the successful electron-hole separation in CdS/CuInSe[sub 2] solar cells rests on the assumption of a type-II band lineup: The conduction-band minimum is assumed to be on the CdS window while the valence-band maximum is assumed to be localized on the CuInSe[sub 2] absorber. This picture of negative conduction-band offset [Delta][ital E][sub [ital c

  5. Surface band-gap narrowing in quantized electron accumulation layers. (United States)

    King, P D C; Veal, T D; McConville, C F; Zúñiga-Pérez, J; Muñoz-Sanjosé, V; Hopkinson, M; Rienks, E D L; Jensen, M Fuglsang; Hofmann, Ph


    An energy gap between the valence and the conduction band is the defining property of a semiconductor, and the gap size plays a crucial role in the design of semiconductor devices. We show that the presence of a two-dimensional electron gas near to the surface of a semiconductor can significantly alter the size of its band gap through many-body effects caused by its high electron density, resulting in a surface band gap that is much smaller than that in the bulk. Apart from reconciling a number of disparate previous experimental findings, the results suggest an entirely new route to spatially inhomogeneous band-gap engineering.

  6. Estimation of the band gap of InPO4 (United States)

    Wager, J. F.; Wilmsen, C. W.; Kazmerski, L. L.


    The band gap of a thin layer of InPO4 was estimated to be 4.5 eV using a novel approach employing ultraviolet photoelectron spectroscopy and electron energy loss spectroscopy. The technique measures the conduction-band minimum and valence-band maximum referenced to the In 4d core line energy. Since this technique is highly surface sensitive, it can be used to measure the band gap of a thin layer. This parameter is difficult to measure in such layers using conventional techniques.

  7. Sizable band gap in organometallic topological insulator (United States)

    Derakhshan, V.; Ketabi, S. A.


    Based on first principle calculation when Ceperley-Alder and Perdew-Burke-Ernzerh type exchange-correlation energy functional were adopted to LSDA and GGA calculation, electronic properties of organometallic honeycomb lattice as a two-dimensional topological insulator was calculated. In the presence of spin-orbit interaction bulk band gap of organometallic lattice with heavy metals such as Au, Hg, Pt and Tl atoms were investigated. Our results show that the organometallic topological insulator which is made of Mercury atom shows the wide bulk band gap of about ∼120 meV. Moreover, by fitting the conduction and valence bands to the band-structure which are produced by Density Functional Theory, spin-orbit interaction parameters were extracted. Based on calculated parameters, gapless edge states within bulk insulating gap are indeed found for finite width strip of two-dimensional organometallic topological insulators.

  8. Broadband dispersion compensation using microstructure fibers

    Institute of Scientific and Technical Information of China (English)

    Xia Zhang; Xiaomin Ren; Yongzhao Xu; Zinan Wang; Yongqing Huang; Xue Chen


    Beijing University of Posts and Telecommunications, Beijing 100876Dispersion and dispersion slope compensation of 10-Gb/s pulses using microstructure fibers (MFs) is demonstrated experimentally. A 26-m MF is used to compensate the dispersion of 2-km standard singe mode fiber in a 20-nm range in C band. The experimental results show that a significant improvement can be achieved in the quality of the observed pulses with the dispersion compensation. Moreover, the further research shows that the MF can compensate the anomalous dispersion of a single mode fiber within ±0.27 ps/(nm·km) over a 50-nm wavelength range from 1520 to 1570 nm.

  9. Trait valence and the better-than-average effect. (United States)

    Gold, Ron S; Brown, Mark G


    People tend to regard themselves as having superior personality traits compared to their average peer. To test whether this "better-than-average effect" varies with trait valence, participants (N = 154 students) rated both themselves and the average student on traits constituting either positive or negative poles of five trait dimensions. In each case, the better-than-average effect was found, but trait valence had no effect. Results were discussed in terms of Kahneman and Tversky's prospect theory.

  10. On the valence fluctuation in the early actinide metals

    Energy Technology Data Exchange (ETDEWEB)

    Söderlind, P., E-mail: [Lawrence Livermore National Laboratory, Livermore, CA 94550 (United States); Landa, A.; Tobin, J.G.; Allen, P. [Lawrence Livermore National Laboratory, Livermore, CA 94550 (United States); Medling, S.; Booth, C.H. [Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (United States); Bauer, E.D.; Cooley, J.C. [Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Sokaras, D.; Weng, T.-C.; Nordlund, D. [Stanford Synchrotron Radiation Lightsource, SLAC National Laboratory, Menlo Park, CA 94025 (United States)


    Highlights: • We make a connection between experimentally observed valence fluctuations and density functional theory. • We present a new model for valence fluctuations. • We present new experimental data for uranium and valence fluctuations. - Abstract: Recent X-ray measurements suggest a degree of valence fluctuation in plutonium and uranium intermetallics. We are applying a novel scheme, in conjunction with density functional theory, to predict 5f configuration fractions of states with valence fluctuations for the early actinide metals. For this purpose we perform constrained integer f-occupation calculations for the α phases of uranium, neptunium, and plutonium metals. For plutonium we also investigate the δ phase. The model predicts uranium and neptunium to be dominated by the f{sup 3} and f{sup 4} configurations, respectively, with only minor contributions from other configurations. For plutonium (both α and δ phase) the scenario is dramatically different. Here, the calculations predict a relatively even distribution between three valence configurations. The δ phase has a greater configuration fraction of f{sup 6} compared to that of the α phase. The theory is consistent with the interpretations of modern X-ray experiments and we present resonant X-ray emission spectroscopy results for α-uranium.

  11. Emotional valence and the free-energy principle.

    Directory of Open Access Journals (Sweden)

    Mateus Joffily

    Full Text Available The free-energy principle has recently been proposed as a unified Bayesian account of perception, learning and action. Despite the inextricable link between emotion and cognition, emotion has not yet been formulated under this framework. A core concept that permeates many perspectives on emotion is valence, which broadly refers to the positive and negative character of emotion or some of its aspects. In the present paper, we propose a definition of emotional valence in terms of the negative rate of change of free-energy over time. If the second time-derivative of free-energy is taken into account, the dynamics of basic forms of emotion such as happiness, unhappiness, hope, fear, disappointment and relief can be explained. In this formulation, an important function of emotional valence turns out to regulate the learning rate of the causes of sensory inputs. When sensations increasingly violate the agent's expectations, valence is negative and increases the learning rate. Conversely, when sensations increasingly fulfil the agent's expectations, valence is positive and decreases the learning rate. This dynamic interaction between emotional valence and learning rate highlights the crucial role played by emotions in biological agents' adaptation to unexpected changes in their world.

  12. Emotional valence and the free-energy principle. (United States)

    Joffily, Mateus; Coricelli, Giorgio


    The free-energy principle has recently been proposed as a unified Bayesian account of perception, learning and action. Despite the inextricable link between emotion and cognition, emotion has not yet been formulated under this framework. A core concept that permeates many perspectives on emotion is valence, which broadly refers to the positive and negative character of emotion or some of its aspects. In the present paper, we propose a definition of emotional valence in terms of the negative rate of change of free-energy over time. If the second time-derivative of free-energy is taken into account, the dynamics of basic forms of emotion such as happiness, unhappiness, hope, fear, disappointment and relief can be explained. In this formulation, an important function of emotional valence turns out to regulate the learning rate of the causes of sensory inputs. When sensations increasingly violate the agent's expectations, valence is negative and increases the learning rate. Conversely, when sensations increasingly fulfil the agent's expectations, valence is positive and decreases the learning rate. This dynamic interaction between emotional valence and learning rate highlights the crucial role played by emotions in biological agents' adaptation to unexpected changes in their world.

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

    CERN Document Server

    Grebenshchikov, Sergy Yu


    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...

  14. Band Together! (United States)

    Olson, Cathy Applefeld


    After nearly a decade as band director at St. James High School in St. James, Missouri, Derek Limback knows that the key to building a successful program is putting the program itself above everything else. Limback strives to augment not only his students' musical prowess, but also their leadership skills. Key to his philosophy is instilling a…

  15. The band gap and band offset in ultrathin oxide-semiconductor heterostructures (United States)

    Schmeißer, D.; Henkel, K.; Bergholz, M.; Tallarida, M.


    In ultrathin high- k oxide layers knowledge of the band line up and band gap is essential for modeling the transport properties and to learn about a device's long term stability and reliability. However, such data are hard to determine in such ultrathin layers and usually are extrapolated from values for bulk samples or are taken from the literature. In our in situ approach we use electron energy loss spectroscopy, valence band photoelectron spectroscopy, X-ray absorption spectroscopy, and resonant inelastic X-ray scattering to obtain the loss function and the valence and conduction band densities of states. From such data we derive the values of the band offsets and of the band gap. We discuss the ability of this combination of different techniques for the analysis of such complex ultrathin dielectric systems and discuss in detail the properties of the native oxide in SiO 2/Si(001) and SiO 2/3C-SiC(001).

  16. Chemical dispersants

    NARCIS (Netherlands)

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


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

  17. Dispersion Modeling. (United States)

    Budiansky, Stephen


    This article discusses the need for more accurate and complete input data and field verification of the various models of air pollutant dispension. Consideration should be given to changing the form of air quality standards based on enhanced dispersion modeling techniques. (Author/RE)

  18. Narrow Band Gap Lead Sulfide Hole Transport Layers for Quantum Dot Photovoltaics. (United States)

    Zhang, Nanlin; Neo, Darren C J; Tazawa, Yujiro; Li, Xiuting; Assender, Hazel E; Compton, Richard G; Watt, Andrew A R


    The band structure of colloidal quantum dot (CQD) bilayer heterojunction solar cells is optimized using a combination of ligand modification and QD band gap control. Solar cells with power conversion efficiencies of up to 9.33 ± 0.50% are demonstrated by aligning the absorber and hole transport layers (HTL). Key to achieving high efficiencies is optimizing the relative position of both the valence band and Fermi energy at the CQD bilayer interface. By comparing different band gap CQDs with different ligands, we find that a smaller band gap CQD HTL in combination with a more p-type-inducing CQD ligand is found to enhance hole extraction and hence device performance. We postulate that the efficiency improvements observed are largely due to the synergistic effects of narrower band gap QDs, causing an upshift of valence band position due to 1,2-ethanedithiol (EDT) ligands and a lowering of the Fermi level due to oxidation.

  19. Character Disposition and Behavior Type: Influences of Valence on Preschool Children's Social Judgments (United States)

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


    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,…

  20. High-pressure synchrotron Mössbauer and X-ray diffraction studies: Exploring the structure-related valence fluctuation in EuNi2P2 (United States)

    Li, Chunyu; Yu, Zhenhai; Bi, Wenli; Zhao, Jiyong; Hu, Michael Y.; Zhao, Jinggeng; Wu, Wei; Luo, Jianlin; Yan, Hao; Alp, Esen E.; Liu, Haozhe


    The high-pressure effect on valence fluctuation of the ThCr2Si2-type intermetallic compound EuNi2P2 has been investigated using in situ synchrotron Mössbauer spectroscopy (SMS). The isomer shift of 151Eu in EuNi2P2 increases monotonically with increasing pressure up to 50 GPa, suggesting a valence transition of the Eu from mixed toward trivalent. The synchrotron angle-dispersive X-ray diffraction (AD-XRD) experiment shows that EuNi2P2 remains in the tetragonal structure up to 32.5 GPa at room temperature. We propose that the evolutions of bonding distance with pressure have an obvious effect on the valence fluctuation.

  1. Dissociable effects of valence and arousal in adaptive executive control.

    Directory of Open Access Journals (Sweden)

    Christof Kuhbandner

    Full Text Available BACKGROUND: Based on introspectionist, semantic, and psychophysiological experimental frameworks, it has long been assumed that all affective states derive from two independent basic dimensions, valence and arousal. However, until now, no study has investigated whether valence and arousal are also dissociable at the level of affect-related changes in cognitive processing. METHODOLOGY/PRINCIPAL FINDINGS: We examined how changes in both valence (negative vs. positive and arousal (low vs. high influence performance in tasks requiring executive control because recent research indicates that two dissociable cognitive components are involved in the regulation of task performance: amount of current control (i.e., strength of filtering goal-irrelevant signals and control adaptation (i.e., strength of maintaining current goals over time. Using a visual pop-out distractor task, we found that control is exclusively modulated by arousal because interference by goal-irrelevant signals was largest in high arousal states, independently of valence. By contrast, control adaptation is exclusively modulated by valence because the increase in control after trials in which goal-irrelevant signals were present was largest in negative states, independent of arousal. A Monte Carlo simulation revealed that differential effects of two experimental factors on control and control adaptation can be dissociated if there is no correlation between empirical interference and conflict-driven modulation of interference, which was the case in the present data. Consequently, the observed effects of valence and arousal on adaptive executive control are indeed dissociable. CONCLUSIONS/SIGNIFICANCE: These findings indicate that affective influences on cognitive processes can be driven by independent effects of variations in valence and arousal, which may resolve several heterogeneous findings observed in previous studies on affect-cognition interactions.

  2. Large, dispersive photoelectron Fermi edge and the electronic structure of YBa/sub 2/Cu/sub 3/O/sub 6. 9/ single crystals measured at 20 K

    Energy Technology Data Exchange (ETDEWEB)

    Arko, A. J.; List, R. S.; Bartlett, R. J.; Cheong, S.; Fisk, Z.; Thompson, J. D.; Olson, C. G.; Yang, A.; Liu, R.; Gu, C.; and others


    We have performed angle-integrated photoemission measurements at 20 K on well-oxygenated (/ital T//sub /ital c//=92 K) single crystals of YBa/sub 2/Cu/sub 3/O/sub 6.9/ cleaved /ital n/ /ital situ/, and find a relatively large, resolution-limited Fermi edge which shows large amplitude variations with photon energy, indicative of band-structure final-state effects. Some dispersion is seen even in our angle-integrated measurements. Our best estimate of /ital N/(/ital E//sub /ital F//) per Cu atom is that it is about 20% that of Cu metal with about a 20-80 mix of Cu 3/ital d/ and O 2/ital p/ orbitals. Dispersive and final-state effects are seen throughout the valence bands. The line shapes of the spectra as a function of photon energy are very well reproduced by band-structure predictions, indicating a correct mix of 2/ital p/ and 3/ital d/ orbitals in the calculations, while the energy positions of the peak agree with calculated bands to within /approx/0.5 eV. We conclude that a Fermi-liquid approach to conductivity is appropriate.

  3. Absence of superconductivity and valence bond order in the Hubbard-Heisenberg model for organic charge-transfer solids. (United States)

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


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

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

    Energy Technology Data Exchange (ETDEWEB)

    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)


    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.

  5. Local Bonding Analysis of the Valence and Conduction Band Features of TiO2 (United States)


    anatase than with rutile .33 The shape of the L3 spectrum in Fig. 2 is also more qualitatively similar to XAS spectra of anatase surfaces shown in the...annealed TiO2 surfaces of anatase and rutile at photon ener- gies of 40–80 eV would appear to reveal a stronger similarity to the resonance behavior...of the anatase surfaces than to rutile , for which the Ti 3p→4sp resonance at 54 eV is dominant.7 However, it is clear from the same study that the CIS

  6. Interpretation of valence band photoemission spectra at organic-metal interfaces


    Giovanelli, L.; F. Bocquet; Salomon, E.; Angot, T.; Cafolla, A.; Koch, N.; Porte, L.; Goldoni, A.; Themlin, J.-M.; Amsalem, P.; Lee, H.-L.; Abel, M.; Clair, S; Koudia, M.; Faury, T.


    Adsorption of organic molecules on well-oriented single crystal coinage metal surfaces fundamentally affects the energy distribution curve of ultra-violet photoelectron spectroscopy spectra. New features not present in the spectrum of the pristine metal can be assigned as "interface states" having some degree of molecule-substrate hybridization. Here it is shown that interface states having molecular orbital character can easily be identified at low binding energy as isolated features above t...

  7. The acoustic correlates of valence depend on emotion family. (United States)

    Belyk, Michel; Brown, Steven


    The voice expresses a wide range of emotions through modulations of acoustic parameters such as frequency and amplitude. Although the acoustics of individual emotions are well understood, attempts to describe the acoustic correlates of broad emotional categories such as valence have yielded mixed results. In the present study, we analyzed the acoustics of emotional valence for different families of emotion. We divided emotional vocalizations into "motivational," "moral," and "aesthetic" families as defined by the OCC (Ortony, Clore, and Collins) model of emotion. Subjects viewed emotional scenarios and were cued to vocalize congruent exclamations in response to them, for example, "Yay!" and "Damn!". Positive valence was weakly associated with high-pitched and loud vocalizations. However, valence interacted with emotion family for both pitch and amplitude. A general acoustic code for valence does not hold across families of emotion, whereas family-specific codes provide a more accurate description of vocal emotions. These findings are consolidated into a set of "rules of expression" relating vocal dimensions to emotion dimensions.

  8. Effects of valence and divided attention on cognitive reappraisal processes. (United States)

    Morris, John A; Leclerc, Christina M; Kensinger, Elizabeth A


    Numerous studies have investigated the neural substrates supporting cognitive reappraisal, identifying the importance of cognitive control processes implemented by prefrontal cortex (PFC). This study examined how valence and attention affect the processes used for cognitive reappraisal by asking participants to passively view or to cognitively reappraise positive and negative images with full or divided attention. When participants simply viewed these images, results revealed few effects of valence or attention. However, when participants engaged in reappraisal, there was a robust effect of valence, with the reappraisal of negative relative to positive images associated with more widespread activation, including within regions of medial and lateral PFC. There also was an effect of attention, with more lateral PFC recruitment when regulating with full attention and more medial PFC recruitment when regulating with divided attention. Within two regions of medial PFC and one region of ventrolateral PFC, there was an interaction between valence and attention: in these regions, divided attention reduced activity during reappraisal of positive but not negative images. Critically, participants continued to report reappraisal success even during the Divided Attention condition. These results suggest multiple routes to successful cognitive reappraisal, depending upon image valence and the availability of attentional resources.

  9. Social learning modulates the lateralization of emotional valence. (United States)

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


    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 the right prefrontal cortex (PFC), whereas recognition of complex social emotions is processed preferentially by the left PFC. Experiment 1 assessed the ability of healthy controls and patients with right and left PFC lesions to recognize basic and complex emotions. Experiment 2 modeled the patient's data of Experiment 1 on healthy participants under lateralized displays of the emotional stimuli. Both experiments support the Type as well as the Valence Hypotheses. However, our findings indicate that the Valence Hypothesis holds for basic but less so for complex emotions. It is suggested that, since social learning overrules the basic preference of valence in the hemispheres, the processing of complex emotions in the hemispheres is less affected by valence.

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

    Directory of Open Access Journals (Sweden)

    Ee Wah Lim


    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.

  11. Circulant Double Coverings of a Circulant Graph of Valency Five

    Institute of Scientific and Technical Information of China (English)

    Rong Quan FENG; Jin Ho KWAK


    Enumerating the isomorphism classes of several types of graph covering projections is one of the central research topics in enumerative topological graph theory. A covering of G is called circulant if its covering graph is circulant. Recently, the authors [Discrete Math., 277, 73-85 (2004)]enumerated the isomorphism classes of circulant double coverings of a certain type, called a typicalcovering, and showed that no double covering of a circulant graph of valency three is circulant. Also, in [Graphs and Combinatorics, 21, 386-400 (2005)], the isomorphism classes of circulant double coverings of a circulant graph of valency four are enumerated. In this paper, the isomorphism classes of circulant double coverings of a circulant graph of valency five are enumerated.

  12. Recognizing the emotional valence of names: an ERP study. (United States)

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


    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 valence only for nouns. This might reflect automatic attention directed towards emotional stimuli. The absence of such an effect for names supports the notion that the emotional meaning carried by names is accessed after word recognition and person identification. In addition, both names with negative valence and emotional nouns elicited late positive effects, which have been associated with evaluation of emotional significance. This positive effect started earlier for nouns than for names, but with similar durations. Our results suggest that distinct neural systems are involved in the retrieval of names' and nouns' emotional meaning.

  13. Bond valence parameterslinearly dependent on the molybdenum oxidation states

    Institute of Scientific and Technical Information of China (English)


    Based on the available crystal data, a linear correlation between R0, the bond valence parameter for a Mo-containing chemical bond, and the Mo oxidation state n was developed for the first time. Using the "universal" value of the parameter B = 0.037 nm, the linear equations of R0-n for Mo-X (X: O, S, N, Cl and F) bonds were established. The oxidation-state independent Mo-O bond valence parameters, R0 = 0.18788 nm and B = 0.03046 nm, published recently have been shown to be a special case of the linearly correlated functions. Some bond valence sum calculations in compounds containing only Mo-O bonds using these para- meters are presented.

  14. Probing the Spin-Polarized Electronic Band Structure in Monolayer Transition Metal Dichalcogenides by Optical Spectroscopy (United States)

    Wang, Zefang; Zhao, Liang; Mak, Kin Fai; Shan, Jie


    We study the electronic band structure in the K/K' valleys of the Brillouin zone of monolayer WSe2 and MoSe2 by optical reflection and photoluminescence spectroscopy on dual-gated field-effect devices. Our experiment reveals the distinct spin polarization in the conduction bands of these compounds by a systematic study of the doping dependence of the A and B excitonic resonances. Electrons in the highest-energy valence band and the lowest-energy conduction band have antiparallel spins in monolayer WSe2, and parallel spins in monolayer MoSe2. The spin splitting is determined to be hundreds of meV for the valence bands and tens of meV for the conduction bands, which are in good agreement with first principles calculations. These values also suggest that both n- and p-type WSe2 and MoSe2 can be relevant for spin- and valley-based applications

  15. Bond—Valence Sum and Distortion of Coordination Polyhedra

    Institute of Scientific and Technical Information of China (English)



    By using the Lagrange's intermediate value theorem,it is derived mathematically that the structur-al distortion of a coordination polyhedron may lead to an increase in bond-valence sum of the cen-tral atom of ion .The applicabilities of the bond-valence model are discussed in the following two cases:the modeling of crystal structure ,and the indication of distortion degree of a coordination polyhedron.Also it is shown that a distorted polyhedron should be in favor of a longer average bond length or a smaller coordination number.

  16. Lattice anomalies in CeNi unstable valence compound

    Energy Technology Data Exchange (ETDEWEB)

    Lazukov, V.N.; Nefeodova, E.V.; Alekseev, P.A.; Nemkovski, K.S.; Sadikov, I.P.; Tiden, N.N. [RRC ' ' Kurchatov Institute' ' , 123182 Moscow (Russian Federation); Sikolenko, V.V. [JINR, 141980 Dubna, Moscow region (Russian Federation); Staub, U.; Pradervand, C. [SLS, PSI, 5232 Villigen PSI (Switzerland); Braden, M. [LLB, CEA/Saclay, 91191 Gif sur Yvette Cedex (France); INFP Postfach 3640, 76021 Karlsruhe (Germany); Soderholm, L. [Chemistry Division, Argonne National Laboratory, Argonne Il-60439 (United States)


    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.)

  17. Methodological CASPT2 study of the valence excited states of an iron-porphyrin complex. (United States)

    Ben Amor, Nadia; Soupart, Adrien; Heitz, Marie-Catherine


    The singlet valence excited states of an iron-porphyrin-pyrazine-carbonyl complex are investigated up to the Soret band (about 3 eV) using multi-state complete active space with perturbation at the second order (MS-CASPT2). This complex is a model for the active site of carboxy-hemoglobin/myoglobin. The spectrum of the excited states is rather dense, comprising states of different nature: d→π* transitions, d→d states, π→π* excitations of the porphyrin, and doubly excited states involving simultaneous intra-porphyrin π→π* and d→d transitions. Specific features of the MS-CASPT2 method are investigated. The effect of varying the number of roots in the state average calculation is quantified as well as the consequence of targeted modifications of the active space. The effect of inclusion of standard ionization potential-electron affinity (IPEA) shift in the perturbation treatment is also investigated.

  18. Wavelet-based study of valence-arousal model of emotions on EEG signals with LabVIEW. (United States)

    Guzel Aydin, Seda; Kaya, Turgay; Guler, Hasan


    This paper illustrates the wavelet-based feature extraction for emotion assessment using electroencephalogram (EEG) signal through graphical coding design. Two-dimensional (valence-arousal) emotion model was studied. Different emotions (happy, joy, melancholy, and disgust) were studied for assessment. These emotions were stimulated by video clips. EEG signals obtained from four subjects were decomposed into five frequency bands (gamma, beta, alpha, theta, and delta) using "db5" wavelet function. Relative features were calculated to obtain further information. Impact of the emotions according to valence value was observed to be optimal on power spectral density of gamma band. The main objective of this work is not only to investigate the influence of the emotions on different frequency bands but also to overcome the difficulties in the text-based program. This work offers an alternative approach for emotion evaluation through EEG processing. There are a number of methods for emotion recognition such as wavelet transform-based, Fourier transform-based, and Hilbert-Huang transform-based methods. However, the majority of these methods have been applied with the text-based programming languages. In this study, we proposed and implemented an experimental feature extraction with graphics-based language, which provides great convenience in bioelectrical signal processing.

  19. Protected Fe valence in quasi-two-dimensional α-FeSi2 (United States)

    Miiller, W.; Tomczak, J. M.; Simonson, J. W.; Smith, G.; Kotliar, G.; Aronson, M. C.


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

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

    Energy Technology Data Exchange (ETDEWEB)

    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)


    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.

  1. Voice and Valency in San Luis Potosi Huasteco (United States)

    Munoz Ledo Yanez, Veronica


    This thesis presents an analysis of the system of transitivity, voice and valency alternations in Huasteco of San Luis Potosi (Mayan) within a functional-typological framework. The study is based on spoken discourse and elicited data collected in the municipalities of Aquismon and Tancanhuitz de Santos in the state of San Luis Potosi, Mexico. The…

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

    Institute of Scientific and Technical Information of China (English)

    LI Guo-Hui; XU Xin-Ye


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

  3. Resonance and Aromaticity : An Ab Initio Valence Bond Approach

    NARCIS (Netherlands)

    Rashid, Zahid; van Lenthe, Joop H.; Havenith, Remco W. A.


    Resonance energy is one of the criteria to measure aromaticity. The effect of the use of different orbital models is investigated in the calculated resonance energies of cyclic conjugated hydrocarbons within the framework of the ab initio Valence Bond Self-Consistent Field (VBSCF) method. The VB wav

  4. Contrastive Verb Valency and Conceptual Structures in the Verbal Lexicon. (United States)

    Devos, Filip; And Others


    Reports on research consisting of compiling a contrastive verb valency dictionary of Dutch, French, and English whose main strength lies in depicting semantic differences between its entries and conceptual differences between languages. Using these analyses, one can start to discern nuclear and peripheral meanings, analyze possible meaning…

  5. Valence Induction with a Head-Lexicalized PCFG

    CERN Document Server

    Carroll, G; Carroll, Glenn; Rooth, Mats


    This paper presents an experiment in learning valences (subcategorization frames) from a 50 million word text corpus, based on a lexicalized probabilistic context free grammar. Distributions are estimated using a modified EM algorithm. We evaluate the acquired lexicon both by comparison with a dictionary and by entropy measures. Results show that our model produces highly accurate frame distributions.

  6. "Plug-and-go" strategy to manipulate streptavidin valencies. (United States)

    Sun, Xun; Montiel, Daniel; Li, Hao; Yang, Haw


    The streptavidin-biotin set is one of the most widely utilized conjugation pairs in biotechnological applications. The tetravalent nature of streptavidin and its homologues, however, tends to result in such undesirable complications as cross-linking or ill-defined stoichiometry. Here, we describe a mutagenesis-free strategy to manipulate the valencies of wild-type streptavidin that only requires commercially available reagents. The basic idea is simple: one obtains the desired streptavidin valency by blocking off unwanted binding sites using ancillary biotin ("plug"); this way, the extraordinary fM-biotin-binding affinity is fully retained for the remaining sites in streptavidin. In the present implementation, the ancillary biotin is attached to an auxiliary separation handle, negatively charged DNA or His-tagged protein, via a photochemically or enzymatically cleavable linker. Mixing streptavidin with the ancillary biotin construct produces a distribution of streptavidin valencies. The subsequent chromatographic separation readily isolates the construct of desired streptavidin valency, and the auxiliary handles are easily removed afterward ("go"). We demonstrate how this "plug-and-go" strategy allows a precise control for the compositions of streptavidin-biotin conjugates at the single-molecule level. This low-entry-barrier protocol could further expand the application scope of the streptavidin technology.

  7. Spin Dynamics and Magnetic Ordering in Mixed Valence Systems

    DEFF Research Database (Denmark)

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


    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 ...

  8. Dispersion-Enhanced Laser Gyroscope (United States)

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


    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.

  9. Photodissociation of carbon dioxide in singlet valence electronic states. II. Five state absorption spectrum and vibronic assignment (United States)

    Grebenshchikov, Sergy Yu.


    The absorption spectrum of CO2 in the wavelength range 120-160 nm is analyzed by means of quantum mechanical calculations performed using vibronically coupled potential energy surfaces 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, accurately 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 the main progressions in the high energy band correspond to consecutive excitations of the pseudorotational motion along the closed loop of the CI seam, and progressions differ in the number of nodes along the radial mode perpendicular to the closed seam. Irregularity of the diffuse peaks in the low energy band is interpreted as a manifestation of the carbene-type "cyclic" OCO minimum.

  10. Dispersed Indeterminacy

    CERN Document Server

    Fayngold, Moses


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

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



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

  12. Electronic Band Structures of TiO2 with Heavy Nitrogen Doping

    Institute of Scientific and Technical Information of China (English)

    XUE Jinbo; LI Qi; LIANG Wei; SHANG Jianku


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

  13. Band Structure Calculation of Si and Ge by Non-Local Empirical Pseudo-Potential Technique

    Institute of Scientific and Technical Information of China (English)

    CHEN Yong; RAVAIOLI Umberto


    In this paper, the princ iple of spatial nonlocal empirical pseudopotential and its detailed calculation procedure is presented. Consequently, this technique is employed to calculate the band structuresof Silicon and Germaniun. By comparing the results with photoemission experimental data, the validity and accuracy of this calculation are fully conformed for valence or conductance band,respectively. Thus it can be concluded that the spin-orbit Hamiltonian will only affect the energy band gap and another conductance or valence band structure. Therefore, this nonlocal approach without spin-orbit part is adequate for the device simulation of only one carrier transport such as metal oxide semiconductor field effect transistors (MOSFET)'s, and it can significantly reduce the complication of band structure calculation.

  14. Developmental Reversals in False Memory: Effects of Emotional Valence and Arousal (United States)

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


    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…

  15. Work Valence as a Predictor of Academic Achievement in the Family Context (United States)

    Porfeli, Erik; Ferrari, Lea; Nota, Laura


    This study asserts a theoretical model of academic and work socialization within the family setting. The presumed associations between parents' work valences, children's work valences and valence perceptions, and children's academic interest and achievement are tested. The results suggest that children's perceptions of parents…

  16. Microscopic investigation of magnetic dipole bands in {sup 132}Ba

    Energy Technology Data Exchange (ETDEWEB)

    Higashiyama, Koji [Department of Physics, University of Tokyo, Hongo, Tokyo 113-0033 (Japan); Yoshinaga, Naotaka [Department of Physics, Saitama University, Saitama City 338-8570 (Japan)


    Nuclear structure of {sup 132}Ba is investigated within a framework of the pair-truncated shell model. The model reproduces experimental energy levels of the magnetic dipole band with the {nu}(h{sup 2}{sub 11/2}) x {pi}(h{sub 11/2}g{sub 7/2}) configuration. From the analysis of its structure, it turns out that two angular momenta of valence neutrons and protons gradually close as total spin increases.

  17. Configuration of the valence neutrons of 17B

    Institute of Scientific and Technical Information of China (English)

    WANG Meng; MAO Rui-Shi; ZHANG Hong-Bin; ZHAO Tie-Cheng; XU Zhi-Guo; WANG Yue; CHEN Ruo-Fu; HUANG Tian-Heng; GAO Hui; JIA Fei; FU Fen; HU Zheng-Guo; GAO Qi; HAN Jian-Long; ZHANG Xue-Heng; ZHENG Chuan; YU Yu-Hong; FAN Rui-Rui; LI Bo; GUO Zhong-Yan; XU Hu-Shan; SUN Zhi-Yu; WANG Jian-Song; XIAO Guo-Qing; ZHAN Wen-Long; ZHANG Xue-Ying; LI Chen


    The reaction cross section of 17B on 12C target at (43.7±2.4) MeV/u has been measured at the Radioactive Ion Beam Line in Lanzhou (RIBLL). The root-mean-square matter radius (Rrms) was deduced to be (2.92±0.10) fm, while the Rrms of the core and the valence neutron distribution are 2.28 fm and 5.98 fm respectively. Assuming a "core plus 2n" structure in 17B, the mixed configuration of (2s1/2) and (1d5/2) of the valence neutrons is studied and the s-wave spectroscopic factor is found to be (80±21)%.

  18. Realistic estimate of valence transversity from dihadron production

    CERN Document Server

    Radici, Marco


    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. Verbal pragmatics following unilateral stroke: emotional content and valence. (United States)

    Borod, J C; Rorie, K D; Pick, L H; Bloom, R L; Andelman, F; Campbell, A L; Obler, L K; Tweedy, J R; Welkowitz, J; Sliwinski, M


    Verbal pragmatic aspects of discourse production were examined in 16 right brain-damaged (RBD), 16 left brain-damaged (LBD), and 16 normal control right-handed adults. The facilitation effect of emotional content, valence hypothesis, and relationship between pragmatics and emotion were evaluated. Participants produced monologues while recollecting emotional and nonemotional experiences. Transcribed monologues were rated for appropriateness on 6 pragmatic features: conciseness, lexical selection, quantity, relevancy, specificity, and topic maintenance. Overall, brain-damaged groups were rated as significantly less appropriate than normals. Consistent with the facilitation effect, emotional content enhanced pragmatic performance of LBD aphasic participants yet suppressed performance of RBD participants. Contrary to the valence hypothesis, RBD participants were more impaired for positive emotions and LBD participants for negative emotions. Pragmatic appropriateness was not strongly correlated with a measure of emotional intensity.

  20. Covert face recognition relies on affective valence in congenital prosopagnosia. (United States)

    Bate, Sarah; Haslam, Catherine; Jansari, Ashok; Hodgson, Timothy L


    Dominant accounts of covert recognition in prosopagnosia assume subthreshold activation of face representations created prior to onset of the disorder. Yet, such accounts cannot explain covert recognition in congenital prosopagnosia, where the impairment is present from birth. Alternatively, covert recognition may rely on affective valence, yet no study has explored this possibility. The current study addressed this issue in 3 individuals with congenital prosopagnosia, using measures of the scanpath to indicate recognition. Participants were asked to memorize 30 faces paired with descriptions of aggressive, nice, or neutral behaviours. In a later recognition test, eye movements were monitored while participants discriminated studied from novel faces. Sampling was reduced for studied--nice compared to studied--aggressive faces, and performance for studied--neutral and novel faces fell between these two conditions. This pattern of findings suggests that (a) positive emotion can facilitate processing in prosopagnosia, and (b) covert recognition may rely on emotional valence rather than familiarity.

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

    CERN Document Server

    Radici, Marco; Bacchetta, Alessandro; Guagnelli, Marco


    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.

  2. The chemical bond in inorganic chemistry the bond valence model

    CERN Document Server

    Brown, I David


    The bond valence model is a version of the ionic model in which the chemical constraints are expressed in terms of localized chemical bonds formed by the valence charge of the atoms. Theorems derived from the properties of the electrostatic flux predict the rules obeyed by both ionic and covalent bonds. They make quantitative predictions of coordination number, crystal structure, bond lengths and bond angles. Bond stability depends on the matching of the bonding strengths of the atoms, while the conflicting requirements of chemistry and space lead to the structural instabilities responsible for the unusual physical properties displayed by some materials. The model has applications in many fields ranging from mineralogy to molecular biology.

  3. Valence, Implicated Actor, and Children's Acquiescence to False Suggestions. (United States)

    Cleveland, Kyndra C; Quas, Jodi A; Lyon, Thomas D


    Although adverse effects of suggestive interviewing on children's accuracy are well documented, it remains unclear as to whether these effects vary depending on the valence of and the actor implicated in suggestions. In this study, 124 3-8-year-olds participated in a classroom activity and were later questioned about positive and negative false details. The interviewer provided positive reinforcement when children acquiesced to suggestions and negative feedback when they did not. Following reinforcement or feedback, young children were comparably suggestible for positive and negative details. With age, resistance to suggestions about negative details emerged first, followed by resistance to suggestions about positive details. Across age, more negative feedback was required to induce acquiescence to negative than positive false details. Finally, children were less willing to acquiesce when they (versus the confederate) were implicated. Findings highlight the interactive effects of valence and children's age on their eyewitness performance in suggestive contexts.

  4. Orbital momentum profiles and binding energy spectra for the complete valence shell of molecular fluorine

    Energy Technology Data Exchange (ETDEWEB)

    Zheng, Y.; Brion, C.E. [British Columbia Univ., Vancouver, BC (Canada). Dept. of Chemistry; Brunger, M.J.; Zhao, K.; Grisogono, A.M.; Braidwood, S.; Weigold, E. [Flinders Univ. of South Australia, Adelaide, SA (Australia). Electronic Structure of Materials Centre; Chakravorty, S.J.; Davidson, E.R. [Indiana Univ., Bloomington, IN (United States). Dept. of Chemistry; Sgamellotti, A. [Univ di Perugia (Italy). Dipartimento di Chimica; von Niessen, W. [Technische Univ. Braunschweig (Germany). Inst fuer Physikalische


    The first electronic structural study of the complete valence shell binding energy spectrum of molecular fluorine, encompassing both the outer and inner valence regions, is reported. These binding energy spectra as well as the individual orbital momentum profiles have been measured using an energy dispersive multichannel electron momentum spectrometer at a total energy of 1500 eV, with an energy resolution of 1.5 eV and a momentum resolution of 0.1 a.u. The measured binding energy spectra in the energy range of 14-60 eV are compared with the results of ADC(4) many-body Green`s function and also direct-Configuration Interaction (CI) and MRSD-CI calculations. The experimental orbital electron momentum profiles are compared with SCF theoretical profiles calculated using the target Hartree-Fock approximation with a range of basis sets and with Density Functional Theory predictions in the target Kohn-Sham approximation with non-local potentials. The truncated (aug-cc-pv5z) Dunning basis sets were used for the Density Functional Theory calculations which also include some treatment of correlation via the exchange and correlation potentials. Comparisons are also made with the full ion-neutral overlap amplitude calculated with MRSD-CI wave functions. Large, saturated basis sets (199-GTO) were employed for both the high level SCF near Hartree-Fock limit and MRSD-CI calculations to investigate the effects of electron correlation and relaxation. 66 refs., 9 tabs., 9 figs.

  5. Color tuning of Eu-Tb co-doped borophosphate glasses for white light through valence state adjustment

    Institute of Scientific and Technical Information of China (English)

    XU Suo-cheng; ZHENG Xi; TIAN Hua; LV Tian-shuai; WANG Peng; WANG Da-jian


    The dependence of color points of white light on the composition of borophosphate glasses co-doped with europium (Eu) and terbium (Tb) has been investigated in terms of valence change of rare earth ions.Under ultraviolet (UV) excitation,the white light is observed to be from a combination of 4f65d → 4f7band transition emission at 425 nm for Eu2+,5D0 → 7FJ (J=-l,2) lineemissions at 593 nm and 611 nm for Eu3+,and 5D4 → 7F5 band transition emission at 545 nm for Tb3+.By varying the glass composition,the resultant emission color can be tuned efficiently.Eventually,the optimized white light with commission intemational de l'Eclairage (CIE) coordinate of (0.3382,0.2763) and the correlate color temperature (CCT) at 5010 K are achieved.

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

    Directory of Open Access Journals (Sweden)

    Lei Chang


    Full Text Available 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−x2 for x≳0.85; and the valence-quarks carry approximately two-thirds of the pion's light-front momentum.

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

    Directory of Open Access Journals (Sweden)

    C. Mezrag


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

  8. Nucleus-Dependent Valence-Space Approach to Nuclear Structure (United States)

    Stroberg, S. R.; Calci, A.; Hergert, H.; Holt, J. D.; Bogner, S. K.; Roth, R.; Schwenk, A.


    We present a nucleus-dependent valence-space approach for calculating ground and excited states of nuclei, which generalizes the shell-model in-medium similarity renormalization group to an ensemble reference with fractionally filled orbitals. Because the ensemble is used only as a reference, and not to represent physical states, no symmetry restoration is required. This allows us to capture three-nucleon (3 N ) forces among valence nucleons with a valence-space Hamiltonian specifically targeted to each nucleus of interest. Predicted ground-state energies from carbon through nickel agree with results of other large-space ab initio methods, generally to the 1% level. In addition, we show that this new approach is required in order to obtain convergence for nuclei in the upper p and s d shells. Finally, we address the 1+/3+ inversion problem in 22Na and 46V. This approach extends the reach of ab initio nuclear structure calculations to essentially all light- and medium-mass nuclei.

  9. Valence parity renders z(*)-type ions chemically distinct. (United States)

    Hubler, Shane L; Jue, April; Keith, Jason; McAlister, Graeme C; Craciun, Gheorghe; Coon, Joshua J


    Here we report that the odd electron z (*) -type ions formed by the electron-based peptide dissociation methods (electron capture or transfer, ECD or ETD) have distinctive chemical compositions from other common product ion types. Specifically, b-, c-, and y-type ions have an odd number of atoms with an odd valence (e.g., N and H), while z (*)-type ions contain an even number of atoms with an odd valence. This tenet, referred to as the valence parity rule, mandates that no c-type ion shall have the same chemical composition, and by extension mass, as a z (*) -type ion. By experiment we demonstrate that nearly half of all observed c- and z (*) -type product ions resulting from 226 ETD product ion spectra can be assigned to a single, correct, chemical composition and ion type by simple inspection of the m/ z peaks. The assignments provide (1) a platform to directly determine amino acid composition, (2) an input for database search algorithms, or (3) a basis for de novo sequence analysis.

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

    CERN Document Server

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


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

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

    CERN Document Server

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


    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...

  12. HYBASE : HYperspectral BAnd SElection

    NARCIS (Netherlands)

    Schwering, P.B.W.; Bekman, H.H.P.T.; Seijen, H.H. van


    Band selection is essential in the design of multispectral sensor systems. This paper describes the TNO hyperspectral band selection tool HYBASE. It calculates the optimum band positions given the number of bands and the width of the spectral bands. HYBASE is used to assess the minimum number of spe

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

    Energy Technology Data Exchange (ETDEWEB)

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


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

  14. Catalogue of diffuse interstellar band measurements (United States)

    Snow, T. P., Jr.; York, D. G.; Welty, D. E.


    Diffuse-band data have been collected from the literature and reduced statistically to a common measurement system, enabling correlation analyses to be made with a larger quantity of data than previously possible. A full listing of the catalogued data is presented, along with some discussion of the correlations. One important application of such studies is the identification of cases of peculiar diffuse-band behavior, and a table is given showing all cases of band strengths deviating by more than twice the mean dispersion from the best-fit correlations. This table may be useful in planning further observations.

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

    Energy Technology Data Exchange (ETDEWEB)

    Pang, J.J.; Tan, M.J. [School of Mechanical and Aerospace Engineering, Nanyang Technological University, 639798 Singapore (Singapore); Liew, K.M., E-mail: [Department of Civil and Architectural Engineering, City University of Hong Kong, Kowloon (Hong Kong)


    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.

  16. Radiative thermal escape in intermediate band solar cells

    Directory of Open Access Journals (Sweden)

    A. Luque


    Full Text Available To achieve high efficiency, the intermediate band (IB solar cell must generate photocurrent from sub-bandgap photons at a voltage higher than that of a single contributing sub-bandgap photon. To achieve the latter, it is necessary that the IB levels be properly isolated from the valence and conduction bands. We prove that this is not the case for IB cells formed with the confined levels of InAs quantum dots (QDs in GaAs grown so far due to the strong density of internal thermal photons at the transition energies involved. To counteract this, the QD must be smaller.

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

    Directory of Open Access Journals (Sweden)

    Hong-Sub Lee


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

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

    KAUST Repository

    Chiu, Ming-Hui


    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.

  19. Fast dispersive beam deflectors and modulators

    DEFF Research Database (Denmark)

    Filinski, Ignacy; Skettrup, Torben


    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 angles...

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

    Indian Academy of Sciences (India)

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


    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.

  1. Dispersion-enhanced laser gyroscope (United States)

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


    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 multilevel) 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 sideband frequencies, i.e., an element that simultaneously pushes and intensifies the perturbed cavity modes, e.g. a two-level absorber or an undercoupled 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.

  2. Density of States for Warped Energy Bands (United States)

    Mecholsky, Nicholas A.; Resca, Lorenzo; Pegg, Ian L.; Fornari, Marco


    Warping of energy bands can affect the density of states (DOS) in ways that can be large or subtle. Despite their potential for significant practical impacts on materials properties, these effects have not been rigorously demonstrated previously. Here we rectify this using an angular effective mass formalism that we have developed. To clarify the often confusing terminology in this field, “band warping” is precisely defined as pertaining to any multivariate energy function E(k) that does not admit a second-order differential at an isolated critical point in k-space, which we clearly distinguish from band non-parabolicity. We further describe band “corrugation” as a qualitative form of band warping that increasingly deviates from being twice differentiable at an isolated critical point. These features affect the density-of-states and other parameters ascribed to band warping in various ways. We demonstrate these effects, providing explicit calculations of DOS and their effective masses for warped energy dispersions originally derived by Kittel and others. Other physical and mathematical examples are provided to demonstrate fundamental distinctions that must be drawn between DOS contributions that originate from band warping and contributions that derive from band non-parabolicity. For some non-degenerate bands in thermoelectric materials, this may have profound consequences of practical interest.

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

    Energy Technology Data Exchange (ETDEWEB)

    Jandieri, K., E-mail:; Ludewig, P.; Wegele, T.; Beyer, A.; Kunert, B.; Springer, P.; Baranovskii, S. D.; Koch, S. W.; Volz, K.; Stolz, W. [Materials Science Center and Faculty of Physics, Philipps-University Marburg, Marburg (Germany)


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

  4. Unfolding the band structure of non-crystalline photonic band gap materials. (United States)

    Tsitrin, Samuel; Williamson, Eric Paul; Amoah, Timothy; Nahal, Geev; Chan, Ho Leung; Florescu, Marian; Man, Weining


    Non-crystalline photonic band gap (PBG) materials have received increasing attention, and sizeable PBGs have been reported in quasi-crystalline structures and, more recently, in disordered structures. Band structure calculations for periodic structures produce accurate dispersion relations, which determine group velocities, dispersion, density of states and iso-frequency surfaces, and are used to predict a wide-range of optical phenomena including light propagation, excited-state decay rates, temporal broadening or compression of ultrashort pulses and complex refraction phenomena. However, band calculations for non-periodic structures employ large super-cells of hundreds to thousands building blocks, and provide little useful information other than the PBG central frequency and width. Using stereolithography, we construct cm-scale disordered PBG materials and perform microwave transmission measurements, as well as finite-difference time-domain (FDTD) simulations. The photonic dispersion relations are reconstructed from the measured and simulated phase data. Our results demonstrate the existence of sizeable PBGs in these disordered structures and provide detailed information of the effective band diagrams, dispersion relation, iso-frequency contours, and their angular dependence. Slow light phenomena are also observed in these structures near gap frequencies. This study introduces a powerful tool to investigate photonic properties of non-crystalline structures and provides important effective dispersion information, otherwise difficult to obtain.

  5. Valence-quark distribution functions in the kaon and pion (United States)

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


    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.

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

    Energy Technology Data Exchange (ETDEWEB)

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


    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.

  7. The complex band structure for armchair graphene nanoribbons

    Institute of Scientific and Technical Information of China (English)

    Zhang Liu-Jun; Xia Tong-Sheng


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

  8. 1D valence bond solids in a magnetic field (United States)

    Iaizzi, Adam; Sandvik, Anders W.


    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.

  9. Electron Momentum Spectroscopy of Ethanethiol Complete Valence Shell

    Institute of Scientific and Technical Information of China (English)

    Xin-xia Xue; Mi Yan; Fang Wu; Xu Shan; Ke-zun Xu; Xiang-jun Chen


    The binding energy spectra and electron momentum distributions for the complete valence orbitals of ethanethiol were measured for the first time by binary (e, 2e) electron momentum spectroscopy employing non-coplanar symmetric kinematics at an impact energy of 1200 eV plus binding energy. The experimental results are generally consistent with the theoretical calculations using density functional theory and Hartree-Fock methods with various basis sets. A possible satellite line at 17.8 eV in binding energy spectrum was observed and studied by electron momentum spectroscopy.

  10. Electrochromic blueshift in polymer-dispersed liquid-crystal cells. (United States)

    Ramsey, R A; Sharma, S C


    Electrochromic blueshift in the absorption band of polymer-dispersed liquid-crystal cells is reported as a function of applied electric field. The changes in the peak absorption wavelength, absorption broadening, and their possible relationships with the nonlinear optical properties of polymer-dispersed liquid-crystal cells are discussed.

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

    Indian Academy of Sciences (India)

    Navinder Singh


    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.

  12. Electronic structure of heavy fermions: narrow temperature-independent bands

    Energy Technology Data Exchange (ETDEWEB)

    Arko, A.J.; Joyce, J.J.; Andrews, A.B.; Thompson, J.D.; Smith, J.L. [Los Alamos National Lab., NM (United States); Moshopoulou, E.; Fisk, Z. [NHMFL, Florida State Univ., Tallahassee, FL (United States); Menovsky, A.A. [Amsterdam Univ. (Netherlands). Natuurkundig Lab.; Canfield, P.C.; Olson, C.G. [Iowa State Univ., Ames, IA (United States). Ames Lab.


    The electronic structure of both Ce and U heavy fermions appears to consist of extremely narrow temperature independent bands. There is no evidence from ARPES data reported here for a collective phenomenon normally referred to as the Kondo resonance. In uranium compounds a small dispersion of the bands is easily measurable. (orig.).

  13. The electronic structure of heavy fermions: Narrow temperature independent bands

    Energy Technology Data Exchange (ETDEWEB)

    Arko, A.J.; Joyce, J.J.; Smith, J.L.; Andrews, A.B. [and others


    The electronic structure of both Ce and U heavy fermions appears to consist of extremely narrow temperature independent bands. There is no evidence from photoemission for a collective phenomenon normally referred to as the Kondo resonance. In uranium compounds a small dispersion of the bands is easily measurable.

  14. Electronic structure and optical properties of noncentrosymmetric LiGaSe2: Experimental measurements and DFT band structure calculations (United States)

    Lavrentyev, A. A.; Gabrelian, B. V.; Vu, V. T.; Ananchenko, L. N.; Isaenko, L. I.; Yelisseyev, A. P.; Khyzhun, O. Y.


    We report on measurements of X-ray photoelectron (XP) spectra for pristine and Ar+ ion-irradiated surfaces of LiGaSe2 single crystal grown by Bridgman-Stockbarger method. Electronic structure of the LiGaSe2 compound is studied from a theoretical and experimental viewpoint. In particular, total and partial densities of states of LiGaSe2 are investigated by density functional theory (DFT) calculations employing the augmented plane wave + local orbitals (APW + lo) method and they are verified by data of X-ray spectroscopy measurements. The DFT calculations indicate that the main contributors to the valence band of LiGaSe2 are the Se 4p states, which contribute mainly at the top and in the upper portion of the valence band, with also essential contributions of these states in the lower portion of the band. Other substantial contributions to the valence band of LiGaSe2 emerge from the Ga 4s and Ga 4p states contributing mainly at the lower ant upper portions of the valence band, respectively. With respect to the conduction band, the calculations indicate that its bottom is composed mainly from contributions of the unoccupied Ga s and Se p states. The present calculations are confirmed experimentally when comparing the XP valence-band spectrum of the LiGaS2 single crystal on a common energy scale with the X-ray emission bands representing the energy distribution of the Ga 4p and Se 4p states. Measurements of the fundamental absorption edges at room temperature reveal that bandgap value, Eg, of LiGaSe2 is equal to 3.47 eV and the Eg value increases up to 3.66 eV when decreasing temperature to 80 K. The main optical characteristics of the LiGaSe2 compound are clarified by the DFT calculations.

  15. Landau-Zener Bloch Oscillations with Perturbed Flat Bands. (United States)

    Khomeriki, Ramaz; Flach, Sergej


    Sinusoidal Bloch oscillations appear in band structures exposed to external fields. Landau-Zener (LZ) tunneling between different bands is usually a counteracting effect limiting Bloch oscillations. Here we consider a flat band network with two dispersive and one flat band, e.g., for ultracold atoms and optical waveguide networks. Using external synthetic gauge and gravitational fields we obtain a perturbed yet gapless band structure with almost flat parts. The resulting Bloch oscillations consist of two parts-a fast scan through the nonflat part of the dispersion structure, and an almost complete halt for substantial time when the atomic or photonic wave packet is trapped in the original flat band part of the unperturbed spectrum, made possible due to LZ tunneling.

  16. Valence-bond quantum Monte Carlo algorithms defined on trees. (United States)

    Deschner, Andreas; Sørensen, Erik S


    We present a class of algorithms for performing valence-bond quantum Monte Carlo of quantum spin models. Valence-bond quantum Monte Carlo is a projective T=0 Monte Carlo method based on sampling of a set of operator strings that can be viewed as forming a treelike structure. The algorithms presented here utilize the notion of a worm that moves up and down this tree and changes the associated operator string. In quite general terms, we derive a set of equations whose solutions correspond to a whole class of algorithms. As specific examples of this class of algorithms, we focus on two cases. The bouncing worm algorithm, for which updates are always accepted by allowing the worm to bounce up and down the tree, and the driven worm algorithm, where a single parameter controls how far up the tree the worm reaches before turning around. The latter algorithm involves only a single bounce where the worm turns from going up the tree to going down. The presence of the control parameter necessitates the introduction of an acceptance probability for the update.

  17. Aggression proneness: Transdiagnostic processes involving negative valence and cognitive systems. (United States)

    Verona, Edelyn; Bresin, Konrad


    Aggressive behavior is observed in persons with various mental health problems and has been studied from the perspectives of neuroscience and psychophysiology. The present research reviews some of the extant experimental literature to help clarify the interplay between domains of functioning implicated in aggression proneness. We then convey a process-oriented model that elucidates how the interplay of the Negative Valence and Cognitive System domains of NIMH's Research Domain Criteria (RDoC) helps explain aggression proneness, particularly reactive aggression. Finally, we report on a study involving event-related potential (ERP) indices of emotional and inhibitory control processing during an emotional-linguistic go/no-go task among 67 individuals with histories of violence and criminal offending (30% female, 44% African-American) who reported on their aggressive tendencies using the Buss-Perry Aggression Questionnaire. Results provide evidence that tendencies toward angry and aggressive behavior relate to reduced inhibitory control processing (no-go P3) specifically during relevant threat-word blocks, suggesting deterioration of cognitive control by acute or sustained threat sensitivity. These findings highlight the value of ERP methodologies for clarifying the interplay of Negative Valence and Cognitive System processes in aggression proneness.

  18. Coupled-cluster based basis sets for valence correlation calculations (United States)

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


    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.

  19. Neutron scattering studies of mixed-valence semiconductors

    Energy Technology Data Exchange (ETDEWEB)

    Mignot, J.M. [Laboratoire Leon Brillouin (LLB) - Centre d`Etudes de Saclay, 91 - Gif-sur-Yvette (France); Alekseev, P.A. [Kurchatov Institute, Moscow (Russian Federation)


    Neutron scattering experiments on the mixed-valence (MV) compounds SmB{sub 6} are reported. The inelastic magnetic response of SmB{sub 6} at T = 2 K, measured on a double-isotope single crystal,displays a strongly damped peak at 35 meV corresponding to the inter multiplet transition of Sm{sup 2+}. At lower energies ( h.{omega} {approx_equal} 14 meV), a narrow magnetic excitation is observed, with remarkable scattering-vector and temperature dependences of its intensity. This novel feature is discussed in terms of recent theoretical works describing the formation of an anisotropic local bound state in semiconducting MV materials. If the average samarium valence is decreased by substituting La for Sm, a peak is found to appear at high energies. The elastic magnetic form factor of SmB{sub 6} was determined using polarised neutrons and no significant difference is observed in its Q-dependence with respect to that of pure divalent samarium. This surprising behaviour is constant with previous measurements on the gold (high-pressure) phase of SmS. The above results are compared to those already reported for other MV materials. In particular existing information for TmSe is supplemented by recent inelastic scattering measurements carried out on a large stoichiometric single crystal. (author). 44 refs., 7 figs.

  20. +2 Valence Metal Concentrations in Lion Creek, Oakland, California (United States)

    Vazquez, P.; Zedd, T.; Chagolla, R.; Dutton-Starbuck, M.; Negrete, A.; Jinham, M.; Lapota, M.


    Seven major creeks exist within the City of Oakland, California. These creeks all flow in the southwest direction from forested hills down through densely populated streets where they become susceptible to urban runoff. Lion Creek has been diverted to engineered channels and underground culverts and runs directly under our school (Roots International) before flowing into the San Leandro Bay. One branch of the creek begins near an abandoned sulfur mine. Previous studies have shown that extremely high levels of lead, arsenic and iron exist in this portion of the creek due to acid mine drainage. In this study +2 valence heavy metals concentration data was obtained from samples collected from a segment of the creek located approximately 2.8 miles downstream from the mine. Concentrations in samples collected at three different sites along this segment ranged between 50 ppb and 100 ppb. We hypothesize that these levels are related to the high concentration of +2 valence heavy metals at the mining site. To test this hypothesis, we have obtained samples from various locations along the roughly 3.75 miles of Lion Creek that are used to assess changes in heavy metals concentration levels from the mining site to the San Leandro Bay.

  1. Expertise in video game playing is associated with reduced valence-concordant emotional expressivity. (United States)

    Weinreich, André; Strobach, Tilo; Schubert, Torsten


    In carefully selected groups of video game playing (VGP) experts and nonexperts, we examined valence-concordant emotional expressivity. We measured electromyographic (EMG) activity over the corrugator supercilii muscle while participants viewed pleasant, neutral, and unpleasant pictures. Potential group differences concerning valence-concordant expressivity may arise from differences concerning the participants' emotional reactivity. To control for such differences, we concomitantly measured skin conductance response (SCR) and, in a separate affect misattribution procedure (AMP), valence transfer from the same set of stimuli. Importantly, we found attenuated valence-concordant EMG activity over the corrugator supercilii muscle in VGP experts compared to nonexperts, but no differences were evident concerning SCR or valence transfer in the AMP. The findings suggest that expertise in VGP is particularly associated with reduced valence-concordant emotional expressivity.

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

    DEFF Research Database (Denmark)

    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...

  3. Band alignment at the interface of PbTe/SnTe heterojunction determined by X-ray photoelectron spectroscopy (United States)

    Shu, Tianyu; Ye, Zhenyu; Lu, Pengqi; Chen, Lu; Xu, Gangyi; Zhou, Jie; Wu, Huizhen


    We report the determination of band alignment of PbTe/SnTe (111) heterojunction interfaces using X-ray photoelectron spectroscopy (XPS). Multiple core levels of Pb and Sn were utilized to determine the valence band offset (VBO) of the heterojunction. The XPS result shows a type-III band alignment with the VBO of 1.37+/- 0.18 \\text{eV} and the conduction band offset (CBO) of 1.23+/- 0.18 \\text{eV} . The experimental determination of the band alignment of the PbTe/SnTe heterojunction shall benefit the improvement of PbTe/SnTe-related optoelectronic and electronic devices.

  4. $^{16}$O + $^{16}$O molecular structures of positive- and negative-parity superdeformed bands in $^{34}$S

    CERN Document Server

    Taniguchi, Yasutaka


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

  5. 16O + 16O molecular structures of positive- and negative-parity superdeformed bands in 34S

    Directory of Open Access Journals (Sweden)

    Taniguchi Yasutaka


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

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

    CERN Document Server

    de Melo, J P B C; Ahmed, I


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

  7. Complex band structure and superlattice electronic states (United States)

    Schulman, J. N.; McGill, T. C.


    The complex band structures of the bulk materials which constitute the alternating layer (001) semiconductor-semiconductor superlattice are investigated. The complex bands near the center of the Brillouin zone in the [001] direction are studied in detail. The decay lengths of superlattice states whose energies lie in the bulk band gaps of one of the semiconductors are determined from the dispersion curves of these bands for imaginary k-->. This method is applied using a tight-binding band-structure calculation to two superlattices: the AlAs-GaAs superlattice and the CdTe-HgTe superlattice. The decay lengths of AlAs-GaAs superlattice conduction-band minimum states are found to be substantially shorter than those for the CdTe-HgTe superlattice. These differences in the decay of the states in the two superlattices result in differences in the variation of the conduction-band effective masses with the thickness of the AlAs and CdTe layers. The conduction-band effective masses increase more rapidly with AlAs thickness in the AlAs-GaAs superlattice than with CdTe thickness in the CdTe-HgTe superlattice.

  8. Quadratic band touching points and flat bands in two-dimensional topological Floquet systems (United States)

    Du, Liang; Zhou, Xiaoting; Fiete, Gregory A.


    In this paper we theoretically study, using Floquet-Bloch theory, the influence of circularly and linearly polarized light on two-dimensional band structures with Dirac and quadratic band touching points, and flat bands, taking the nearest neighbor hopping model on the kagome lattice as an example. We find circularly polarized light can invert the ordering of this three-band model, while leaving the flat band dispersionless. We find a small gap is also opened at the quadratic band touching point by two-photon and higher order processes. By contrast, linearly polarized light splits the quadratic band touching point (into two Dirac points) by an amount that depends only on the amplitude and polarization direction of the light, independent of the frequency, and generally renders dispersion to the flat band. The splitting is perpendicular to the direction of the polarization of the light. We derive an effective low-energy theory that captures these key results. Finally, we compute the frequency dependence of the optical conductivity for this three-band model and analyze the various interband contributions of the Floquet modes. Our results suggest strategies for optically controlling band structure and interaction strength in real systems.

  9. Carrier Lifetimes in a I I I -V -N Intermediate-Band Semiconductor (United States)

    Heyman, J. N.; Schwartzberg, A. M.; Yu, K. M.; Luce, A. V.; Dubon, O. D.; Kuang, Y. J.; Tu, C. W.; Walukiewicz, W.


    We use transient absorption spectroscopy to measure carrier lifetimes in the multiband semiconductor GaPyAs1 -x -yNx . These measurements probe the electron populations in the conduction band, intermediate band, and valence band as a function of time after an excitation pulse. Following photoexcitation of GaP0.32As0.67N0.01 , we find that the electron population in the conduction band decays exponentially with a time constant τCB=23 ps . The electron population in the intermediate band exhibits bimolecular recombination with recombination constant r =2 ×10-8 cm3/s . In our experiment, an optical pump pulse excites electrons from the valence band to the intermediate and conduction bands, and the change in interband absorption due to absorption saturation and induced absorption is probed with a delayed white-light pulse. We model the optical properties of our samples using the band anticrossing model to extract carrier densities as a function of time. These results not only identify the short minority-carrier lifetime as a key factor affecting the performance of GaPyAs1 -x -yNx -based intermediate-band solar cells but also provide guidance on ways to address this issue.

  10. Modified extended Hückel band calculations on conjugated polymers (United States)

    Hong, Sung Y.; Marynick, Dennis S.


    In order to more accurately predict band gaps, corresponding to π-π* transitions of one-dimensional conducting polymers, the formula for the off-diagonal elements, Hαβij in the extended Hückel (EH) band calculation method was modified according to the form Hαβij=K1(Hααii +Hββjj)exp(-K2Rαβ) Sαβij. Parametrizations for the constants K1 and K2 were performed so as to yield reasonable band gaps for the pure hydrocarbon polymers trans-polyacetylene, poly(para-phenylene), and poly(phenylene vinylene). Since there is a large difference in bond alternations along polymeric chains between ab initio and modified neglect of diatomic overlap optimized geometries, especially for heterocyclic polymers, the valence orbital exponents of oxygen, nitrogen, and sulfur were separately adjusted, depending on the chosen geometry, to reproduce the band gaps of polyfuran, polypyrrole, and polythiophene. It is found that geometrical relaxations in the presence of heteroatoms strongly affect the C1-C4 interactions as well as bond alternations, which in turn affect the band gap. Modified EH band calculations were performed for various polymers. The predicted band gaps had average errors of ca. 10% (less than 0.3 eV) compared to the experimental values, and the method produced band structures consistent with electron-energy-loss spectroscopic observations.

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

    Institute of Scientific and Technical Information of China (English)


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

  12. The Fermi surface and f-valence electron count of UPt{sub 3}.

    Energy Technology Data Exchange (ETDEWEB)

    McMullan, G. J.; Rourke, P. M. C.; Norman, M. R.; Huxley, A. D.; Doiron-Layraud, N.; Flouquet, J.; Lonzarich, G. G.; McCollam, A.; Julian, S. R.; Materials Science Division; MRC Lab. Molecular Biology; Univ. of Toronto; School of Phys. Edinburgh; Univ. de Sherbrooke; CEA/Grenoble; Univ. of Cambridge


    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 UPt{sub 3}. Our work was partially motivated by a new proposal that two 5f valence electrons per formula unit in UPt{sub 3} 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 UPt{sub 3}. 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.

  13. The Fermi surface and f-valence electron count of UPt{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    McMullan, G J [MRC Laboratory of Molecular Biology, Hills Road, Cambridge, CB2 0QH (United Kingdom); Rourke, P M C; McCollam, A; Julian, S R [Department of Physics, University of Toronto, Toronto, ON, M5S 1A7 (Canada); Norman, M R [Materials Science Division, Argonne National Laboratory, Argonne, IL 60439 (United States); Huxley, A D [School of Physics, James Clerk Maxwell Building, King' s Buildings, Mayfield Road, Edinburgh EH9 3JZ (United Kingdom); Doiron-Leyraud, N [Departement de Physique, Universite de Sherbrooke, Sherbrooke, PQ, J1K 2R1 (Canada); Flouquet, J [Departement de Recherche Fondamentale sur la Matiere Condensee, SPSMS, CEA/Grenoble, 17 rue des Martyrs, 38054 Grenoble cedex 9 (France); Lonzarich, G G [Cavendish Laboratory, University of Cambridge, Madingley Road, Cambridge, CB3 OHE (United Kingdom)], E-mail:


    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 UPt{sub 3}. Our work was partially motivated by a new proposal that two 5f valence electrons per formula unit in UPt{sub 3} 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 UPt{sub 3}. 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.

  14. Metal-insulator transition of valence-controlled VO2 thin film prepared by RF magnetron sputtering using oxygen radical (United States)

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


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

  15. Band structure of semiconductors

    CERN Document Server

    Tsidilkovski, I M


    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

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

    Energy Technology Data Exchange (ETDEWEB)

    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:; Deleuze, M.S. [Research Group of Theoretical Chemistry, Department SBG, Hasselt University, Agoralaan Gebouw D, B-3590 Diepenbeek (Belgium)], E-mail:


    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.

  17. Robust Dirac-cone band structure in the molecular kagome compound (EDT-TTF-CONH2)6[Re6Se8(CN)6]. (United States)

    Carlsson, Sandra; Zorina, Leokadiya; Allan, David R; Attfield, J Paul; Canadell, Enric; Batail, Patrick


    (EDT-TTF-CONH2)6[Re6Se8(CN)6] is a molecular solid with R3 space group symmetry and has the remarkable feature of exhibiting hybrid donor layers with a kagome topology which sustain metallic conductivity. We report a detailed study of the structural evolution of the system as a function of temperature and pressure. This rhombohedral phase is maintained on cooling down to 220 K or up to 0.7 GPa pressure, beyond which a symmetry-breaking transition to a triclinic P1 phase drives a metal to insulator transition. Band structures calculated from the structural data lead to a clear description of the effects of temperature and pressure on the structural and electronic properties of this system. Linear energy dispersion is calculated at the zero-gap Fermi level where valence and conduction bands touch for the rhombohedral phase. (EDT-TTF-CONH2)6[Re6Se8(CN)6] thus exhibits a regular (right circular) Dirac-cone like that of graphene at the Fermi level, which has not been reported previously in a molecular solid. The Dirac-cone is robust over the stability region of the rhombohedral phase, and may result in exotic electronic transport and optical properties.

  18. Dispersing powders in liquids

    CERN Document Server

    Nelson, RD


    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

  19. Microscopic theoretical model study of band gap opening in AA-stacked bi-layer graphene (United States)

    Sahu, Sivabrata; Parashar, S. K. S.; Rout, G. C.


    We address here a tight-binding theoretical model calculation for AA-stacked bi-layer graphene taking into account of a biased potential between two layers to study the density of states and the band dispersion within the total Brillouin zone. We have calculated the electronic Green's function for electron operator corresponding to A and B sub lattices by Zubarev's Green's function technique from which the electronic density of states and the electron band energy dispersion are calculated. The numerically computed density of states and band energy dispersions are investigated by tuning the biased potential to exhibit the band gap by varying the different physical parameters.

  20. Seed dispersal in fens

    NARCIS (Netherlands)

    Middleton, Beth; van Diggelen, Rudy; Jensen, Kai


    Question: How does seed dispersal reduce fen isolation and contribute to biodiversity? Location: European and North American fens. Methods: This paper reviews the literature on seed dispersal to fens. Results: Landscape fragmentation may reduce dispersal opportunities thereby isolating fens and redu

  1. Dispersion y dinamica poblacional (United States)

    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 ...

  2. Nature of the Frequency Shift of Hydrogen Valence Vibrations

    CERN Document Server

    Zhyganiuk, I V


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

  3. Adsorption mechanism and valency of catechol-functionalized hyperbranched polyglycerols

    Directory of Open Access Journals (Sweden)

    Stefanie Krysiak


    Full Text Available Nature often serves as a model system for developing new adhesives. In aqueous environments, mussel-inspired adhesives are promising candidates. Understanding the mechanism of the extraordinarily strong adhesive bonds of the catechol group will likely aid in the development of adhesives. With this aim, we study the adhesion of catechol-based adhesives to metal oxides on the molecular level using atomic force microscopy (AFM. The comparison of single catechols (dopamine with multiple catechols on hyperbranched polyglycerols (hPG at various pH and dwell times allowed us to further increase our understanding. In particular, we were able to elucidate how to achieve strong bonds of different valency. It was concluded that hyperbranched polyglycerols with added catechol end groups are promising candidates for durable surface coatings.

  4. Valence electronic structure of tantalum carbide and nitride

    Institute of Scientific and Technical Information of China (English)

    FAN; ChangZeng


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

  5. Valence electronic structure of tantalum carbide and nitride

    Institute of Scientific and Technical Information of China (English)


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

  6. Paired-permanent approach to valence bond theory

    Institute of Scientific and Technical Information of China (English)

    吴玮; 吴安安; 莫亦荣; 张乾二


    A new function called paired-permanent is defined and widely discussed, and a practicable procedure for evaluations of paired-permanents is proposed, which is similar to the Laplace method for determinants. Using the concept of paired-permanents, an efficient algorithm is presented for evaluating the Hamiltonian and overlap matrix elements in the spin-free form of valence bond (VB) theory. With the new algorithm, a spin-free wavefunction is simply written as a paired-permanent, and an overlap matrix element may be obtained by evaluating a corresponding paired-permanent. Meanwhile, the Hamiltonian matrix element is expressed in terms of the summation of the products of electronic integrals and the corresponding sub-paired-permanents

  7. Valence framing of political preferences and resistance to persuasion

    Directory of Open Access Journals (Sweden)

    Žeželj Iris


    Full Text Available This study tested the "valence framing effect": an assumption that negatively conceptualized attitudes (as opposing the non-preferred alternative are more resistant to later persuasion attempts. In the experiment we created choice between two political candidates and experimental subjects were led to conceptualize their political preferences in one of two possible ways: either as supporting the preferred candidate or as opposing the non-preferred candidate. The data indicate that negative preferences show less overall change when exposed to counterarguments. This finding can be incorporated in two theoretical frameworks: dual process theories of attitude change (Elaboration likelihood model and descriptive decision making theories (Prospect theory. Results are discussed for their implications for the efficacy of political communication. .

  8. Plaquette valence bond theory of high-temperature superconductivity (United States)

    Harland, Malte; Katsnelson, Mikhail I.; Lichtenstein, Alexander I.


    We present a strong-coupling approach to the theory of high-temperature superconductivity based on the observation of a quantum critical point in the plaquette within the t ,t' Hubbard model. The crossing of ground-state energies in the N =2 -4 sectors occurs for parameters close to the optimal doping. The theory predicts the maximum of the dx2-y2-wave order parameter at the border between localized and itinerant electron behaviors and gives a natural explanation for the pseudogap formation via the soft-fermion mode related to local singlet states of the plaquette in the environment. Our approach follows the general line of resonating valence-bond theory stressing a crucial role of singlets in the physics of high-Tc superconductors but focuses on the formation of local singlets, similar to phenomena observed in frustrated one-dimensional quantum spin models.

  9. Quantum electrodynamic corrections for valence electrons in Eka-Hg (United States)

    Golovko, O. A.; Goidenko, I. A.; Tupitsyn, I. I.


    The quantum electrodynamic (QED) corrections to the coupling energy of valence electrons in heavy and superheavy nuclei are calculated in the effective local-potential approximation, as well as by the Hartree-Fock-Dirac self-consistent method. It is clearly shown that the contribution from the QED corrections is within the accuracy of modern calculations, which do not take into account QED effects. It is shown that, in certain cases, to exactly calculate the coupling energy of electrons in heavy and superheavy atoms, it is necessary to take into account the self-consistency, which shows that the inaccuracy of the use of the method of the effective local potential in calculations of QED effects can exceed 10%, which is also within the limits of calculations of the coupling energy without taking into account QED effects.

  10. Kaon semileptonic decay form factors with HISQ valence quarks

    CERN Document Server

    Gamiz, E; Bazavov, A; Bernard, C; Bouchard, C; DeTar, C; Du, D; El-Khadra, A X; Foley, J; Freeland, E D; Gottlieb, Steven; Heller, U M; Kim, J; Kronfeld, A S; Laiho, J; Levkova, L; Mackenzie, P B; Neil, E T; Oktay, M B; Qiu, Si-Wei; Simone, J N; Sugar, R; Toussaint, D; Van de Water, R S; Zhou, R


    We report on the status of our kaon semileptonic form factor calculations using the highly-improved staggered quark (HISQ) formulation to simulate the valence fermions. We present results for the form factor f_+^{K \\pi}(0) on the asqtad N_f=2+1 MILC configurations, discuss the chiral-continuum extrapolation, and give a preliminary estimate of the total error. We also present a more preliminary set of results for the same form factor but with the sea quarks also simulated with the HISQ action; these results include data at the physical light quark masses. The improvements that we expect to achieve with the use of the HISQ configurations and simulations at the physical quark masses are briefly discussed.

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

    CERN Document Server

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


    We describe expressions for pion and kaon dressed-quark distribution functions that incorporate contributions from gluons which bind quarks into these mesons and hence overcome a flaw of the commonly used handbag approximation. The distributions therewith obtained are purely valence in character, ensuring that dressed-quarks carry all a meson's momentum at a characteristic hadronic scale and vanishing as $(1-x)^2$ when Bjorken-$x\\to 1$. Comparing such distributions within the pion and kaon, it is apparent that the size of SU(3)-flavour symmetry breaking in meson parton distribution functions is modulated by the flavour dependence of dynamical chiral symmetry breaking. Corrections to these leading-order formulae may be divided into two classes, responsible for shifting dressed-quark momentum into glue and sea-quarks. Working with available empirical information, we build an algebraic framework that is capable of expressing the principal impact of both classes of corrections. This enables a realistic comparison...

  12. Resonating Valence Bond states for low dimensional S=1 antiferromagnets (United States)

    Liu, Zheng-Xin; Zhou, Yi; Ng, Tai-Kai


    We study S = 1 spin liquid states in low dimensions. We show that the resonating-valence-bond (RVB) picture of S = 1 / 2 spin liquid state can be generalized to S = 1 case. For S = 1 system, a many-body singlet (with even site number) can be decomposed into superposition of products of two-body singlets. In other words, the product states of two-body singlets, called the singlet pair states (SPSs), are over complete to span the Hilbert space of many-body singlets. Furthermore, we generalized fermionic representation and the corresponding mean field theory and Gutzwiller projected stats to S = 1 models. We applied our theory to study 1D anti-ferromagnetic bilinear-biquadratic model and show that both the ground states (including the phase transition point) and the excited states can be understood excellently well within the framework. Our method can be applied to 2D S = 1 antiferromagnets.

  13. Dynamically Tracking Anxious Individuals' Affective Response to Valenced Information. (United States)

    Fua, Karl C; Teachman, Bethany A


    Past research has shown that an individual's feelings at any given moment reflect currently experienced stimuli as well as internal representations of similar past experiences. However, anxious individuals' affective reactions to streams of interrelated valenced information (vs. reactions to static stimuli that are arguably less ecologically valid) are rarely tracked. The present study provided a first examination of the newly developed Tracking Affect Ratings Over Time (TAROT) task to continuously assess anxious individuals' affective reactions to streams of information that systematically change valence. Undergraduate participants (N = 141) completed the TAROT task in which they listened to narratives containing positive, negative, and neutral physically- or socially-relevant events, and indicated how positive or negative they felt about the information they heard as each narrative unfolded. The present study provided preliminary evidence for the validity and reliability of the task. Within scenarios, participants higher (vs. lower) in anxiety showed many expected negative biases, reporting more negative mean ratings and overall summary ratings, changing their pattern of responding more quickly to negative events, and responding more negatively to neutral events. Furthermore, individuals higher (vs. lower) in anxiety tended to report more negative minimums during and after positive events, and less positive maximums after negative events. Together, findings indicate that positive events were less impactful for anxious individuals, whereas negative experiences had a particularly lasting impact on future affective responses. The TAROT task is able to efficiently capture a number of different cognitive biases, and may help clarify the mechanisms that underlie anxious individuals' biased negative processing. (PsycINFO Database Record

  14. Resonance and aromaticity: an ab initio valence bond approach. (United States)

    Rashid, Zahid; van Lenthe, Joop H; Havenith, Remco W A


    Resonance energy is one of the criteria to measure aromaticity. The effect of the use of different orbital models is investigated in the calculated resonance energies of cyclic conjugated hydrocarbons within the framework of the ab initio Valence Bond Self-Consistent Field (VBSCF) method. The VB wave function for each system was constructed using a linear combination of the VB structures (spin functions), which closely resemble the Kekulé valence structures, and two types of orbitals, that is, strictly atomic (local) and delocalized atomic (delocal) p-orbitals, were used to describe the π-system. It is found that the Pauling-Wheland's resonance energy with nonorthogonal structures decreases, while the same with orthogonalized structures and the total mean resonance energy (the sum of the weighted off-diagonal contributions in the Hamiltonian matrix of orthogonalized structures) increase when delocal orbitals are used as compared to local p-orbitals. Analysis of the interactions between the different structures of a system shows that the resonance in the 6π electrons conjugated circuits have the largest contributions to the resonance energy. The VBSCF calculations also show that the extra stability of phenanthrene, a kinked benzenoid, as compared to its linear counterpart, anthracene, is a consequence of the resonance in the π-system rather than the H-H interaction in the bay region as suggested previously. Finally, the empirical parameters for the resonance interactions between different 4n+2 or 4n π electrons conjugated circuits, used in Randić's conjugated circuits theory or Herdon's semi-emprical VB approach, are quantified. These parameters have to be scaled by the structure coefficients (weights) of the contributing structures.

  15. Entropically patchy particles: engineering valence through shape entropy. (United States)

    van Anders, Greg; Ahmed, N Khalid; Smith, Ross; Engel, Michael; Glotzer, Sharon C


    Patchy particles are a popular paradigm for the design and synthesis of nanoparticles and colloids for self-assembly. In "traditional" patchy particles, anisotropic interactions arising from patterned coatings, functionalized molecules, DNA, and other enthalpic means create the possibility for directional binding of particles into higher-ordered structures. Although the anisotropic geometry of nonspherical particles contributes to the interaction patchiness through van der Waals, electrostatic, and other interactions, how particle shape contributes entropically to self-assembly is only now beginning to be understood. The directional nature of entropic forces has recently been elucidated. A recently proposed theoretical framework that defines and quantifies directional entropic forces demonstrates the anisotropic-that is, patchy-nature of these emergent, attractive forces. Here we introduce the notion of entropically patchy particles as the entropic counterpart to enthalpically patchy particles. Using three example "families" of shapes, we show how to modify entropic patchiness by introducing geometric features to the particles via shape operations so as to target specific crystal structures assembled here with Monte Carlo simulations. We quantify the emergent entropic valence via a potential of mean force and torque. We show that these forces are on the order of a few kBT at intermediate densities below the onset of crystallization. We generalize these shape operations to shape anisotropy dimensions, in analogy with the anisotropy dimensions introduced for enthalpically patchy particles. Our findings demonstrate that entropic patchiness and emergent valence provide a way of engineering directional bonding into nanoparticle systems, whether in the presence or absence of additional, non-entropic forces.

  16. Inner-valence states of N2(+) studied by UV photoelectron spectroscopy and configuration-interaction calculations (United States)

    Baltzer, P.; Larsson, M.; Karlsson, L.; Wannberg, B.; Goethe, M. C.


    Spectrometric observations are conducted to examine the inner-valence photoelectron spectra of nitrogen molecules that are excited by He II. Spectra in the range 20-35 eV are studied by means of a UV source that provides high-resolution high-intensity readings for the radiation with a low photoionization cross section. Vibrational structures are reported in three electron bands related to cationic transitions, and a potential barrier towards dissociation is described. The three states of vibrational progression are given as C2Sigma(u)(+), D2Pi(g), and 3(2)Sigma(g)(+), and calculations of the same states are developed for comparison based on self-consistent-field and multireference configuration-interaction techniques. The present experimental and numerical results present data of interest in the interpretation of photoelectron spectroscopic astrophysical observations.

  17. Band parameters of phosphorene

    DEFF Research Database (Denmark)

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


    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...

  18. Low Power Band to Band Tunnel Transistors (United States)


    the E-field and tunneling at the source- pocket junction you form a parasitic NPN + transistor and the injection mechanism of carriers into the...hypothesis that the 1000 ° C, 5s anneal split lead to a very wide pocket and the accidental formation of a NPN + transistor , while the 1000 ° C, 1s anneal...Low Power Band to Band Tunnel Transistors Anupama Bowonder Electrical Engineering and Computer Sciences University of California at Berkeley

  19. Valence-Bond Concepts in Coordination Chemistry and the Nature of Metal-Metal Bonds. (United States)

    Pauling, Linus; Herman, Zelek S.


    Discusses the valence-bond method, applying it to some coordination compounds of metals, especially those involving metal-metal bonds. Suggests that transition metals can form as many as nine covalent bonds, permitting valence-theory to be extended to transition metal compounds in a more effective way than has been possible before. (JN)

  20. Atoms in Valence Bond – AiVB : synopsis and test results

    NARCIS (Netherlands)

    Zielinski, M.L.; van Lenthe, J.H.


    The Atoms in Valence Bond (AiVB) method, a new approach in the Valence Bond, is introduced. This approach combines the ideas behind the early Atoms in Molecules (AIM) developments, e.g. by Moffit [21], to understand a molecular wave function in terms of proper atomic wave functions, with the availab

  1. Dissociable modulation of overt visual attention in valence and arousal revealed by topology of scan path.

    Directory of Open Access Journals (Sweden)

    Jianguang Ni

    Full Text Available Emotional stimuli have evolutionary significance for the survival of organisms; therefore, they are attention-grabbing and are processed preferentially. The neural underpinnings of two principle emotional dimensions in affective space, valence (degree of pleasantness and arousal (intensity of evoked emotion, have been shown to be dissociable in the olfactory, gustatory and memory systems. However, the separable roles of valence and arousal in scene perception are poorly understood. In this study, we asked how these two emotional dimensions modulate overt visual attention. Twenty-two healthy volunteers freely viewed images from the International Affective Picture System (IAPS that were graded for affective levels of valence and arousal (high, medium, and low. Subjects' heads were immobilized and eye movements were recorded by camera to track overt shifts of visual attention. Algebraic graph-based approaches were introduced to model scan paths as weighted undirected path graphs, generating global topology metrics that characterize the algebraic connectivity of scan paths. Our data suggest that human subjects show different scanning patterns to stimuli with different affective ratings. Valence salient stimuli (with neutral arousal elicited faster and larger shifts of attention, while arousal salient stimuli (with neutral valence elicited local scanning, dense attention allocation and deep processing. Furthermore, our model revealed that the modulatory effect of valence was linearly related to the valence level, whereas the relation between the modulatory effect and the level of arousal was nonlinear. Hence, visual attention seems to be modulated by mechanisms that are separate for valence and arousal.

  2. Group Motivation and Group Task Performance: The Expectancy-Valence Theory Approach. (United States)

    Nakanishi, Masayuki


    Investigated effects of group motivation on group task performance. Created two levels of valence, expectancy and instrumentality. Valence variable reflected on group productivity on unstructured and task persistence measures. Expectancy variable's effect was on task persistence measure. Instrumentality affected group productivity on structured…

  3. Identifying Facial Emotions: Valence Specific Effects and an Exploration of the Effects of Viewer Gender (United States)

    Jansari, Ashok; Rodway, Paul; Goncalves, Salvador


    The valence hypothesis suggests that the right hemisphere is specialised for negative emotions and the left hemisphere is specialised for positive emotions (Silberman & Weingartner, 1986). It is unclear to what extent valence-specific effects in facial emotion perception depend upon the gender of the perceiver. To explore this question 46…

  4. Valence isomerization of cyclohepta-1,3,5-triene and its heteroelement analogues

    Directory of Open Access Journals (Sweden)

    Helen Jansen


    Full Text Available The valence isomerization of the all-carbon and heteroelement analogues of cyclohepta-1,3,5-triene into the corresponding bicyclo[4.1.0]hepta-2,4-dienes is reviewed to show the impact of the heteroatom on the stability of both valence isomers. The focus is on the parent systems and their synthetic applications.

  5. Development of an Analytical System for Rapid, Remote Determining Concentration and Valence of Uranium and Plutonium

    Institute of Scientific and Technical Information of China (English)


    Concentrations and valence of U and Pu directly shows whether the Purex process is under normal conditions or not. It is necessary to monitor concentrations and valence of U and Pu in real-time.Purposes of this work is to develop an analytical


    NARCIS (Netherlands)



    Using group theory we derive a general model for spin polarization and magnetic dichroism in photo-emission in the presence of atomic interactions between the hole created and the valence holes. We predict strong effects in the photoemission from core levels and localized valence levels of transitio

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

    CERN Document Server

    Mukherjee, Sebabrata


    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.

  8. Effect of low-temperature annealing on the electronic- and band-structures of (Ga,Mn)As epitaxial layers (United States)

    Yastrubchak, O.; Wosinski, T.; Gluba, L.; Andrearczyk, T.; Domagala, J. Z.; Żuk, J.; Sadowski, J.


    The effect of outdiffusion of Mn interstitials from (Ga,Mn)As epitaxial layers, caused by post-growth low-temperature annealing, on their electronic- and band-structure properties has been investigated by modulation photoreflectance (PR) spectroscopy. The annealing-induced changes in structural and magnetic properties of the layers were examined with high-resolution X-ray diffractometry and superconducting quantum interference device magnetometry, respectively. They confirmed an outdiffusion of Mn interstitials from the layers and an enhancement in their hole concentration, which were more efficient for the layer covered with a Sb cap acting as a sink for diffusing Mn interstitials. The PR results demonstrating a decrease in the band-gap-transition energy in the as-grown (Ga,Mn)As layers, with respect to that in the reference GaAs one, are interpreted by assuming a merging of the Mn-related impurity band with the GaAs valence band. Whereas an increase in the band-gap-transition energy caused by the annealing treatment of the (Ga,Mn)As layers is interpreted as a result of annealing-induced enhancement of the free-hole concentration and the Fermi level location within the valence band. The experimental results are consistent with the valence-band origin of itinerant holes mediating ferromagnetic ordering in (Ga,Mn)As, in agreement with the Zener model for ferromagnetic semiconductors.

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

    Directory of Open Access Journals (Sweden)

    Erick E. Reyes-Vera


    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

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

    Energy Technology Data Exchange (ETDEWEB)

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


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

  11. Band-gap narrowing in the space-charge region of heavily doped silicon diodes (United States)

    Lowney, Jeremiah R.


    The densities of states of the valence and conduction bands have been calculated in the space-charge region of a heavily doped linearly graded p- n junction silicon diode. Both the donor and acceptor densities were chosen to be equal to 6.2 × 10 18 cm -3. The results showed the emergence of band tails which penetrated deeply into the energy gap and accounted for the band-gap narrowing observed in such a diode by analysis of capacitance vs voltage measurements of the built-in voltage.

  12. Emotions and language about motion: Differentiating affective dominance with syntax from valence with semantics. (United States)

    Freddi, Sébastien; Esteban, José; Dru, Vincent


    Motion as encoded in linguistic cues is used to differentiate affective valence and dominance. Participants were invited to rate their affective responses to different words along valence and dominance scales. The words were nouns describing static cues and verbs describing motion, connected to DOWN/UP and Avoidance/Approach cues. The results of three studies showed that valence and dominance could be differentiated through syntax and semantics of motion. On one hand, dominance feelings, compared to valence ones, are particularly influenced by motion encoded in syntactic classes (verbs vs. nouns). On the other hand, valence feelings, compared to dominance ones, are influenced by a semantics of motion through DOWN/UP and Avoidance/Approach cues, considered as polarities. A polarity correspondence effect is proposed to explain these results.

  13. Examining the role of emotional valence of mind wandering: All mind wandering is not equal. (United States)

    Banks, Jonathan B; Welhaf, Matthew S; Hood, Audrey V B; Boals, Adriel; Tartar, Jaime L


    To evaluate the role of emotional valence on the impact of mind wandering on working memory (WM) and sustained attention, we reanalyzed data from three independently conducted studies that examined the impact of stress on WM (Banks & Boals, 2016; Banks, Welhaf, & Srour, 2015) and sustained attention (Banks, Tartar, & Welhaf, 2014). Across all studies, participants reported the content of their thoughts at random intervals during the WM or sustained attention task. Thought probes in all studies included a core set of response options for task-unrelated thoughts (TUTs) that were negatively, positively, or neutrally emotionally valenced. In line with theories of emotional valenced stimuli on capture of attention, results suggest negatively valenced TUTs, but not positively valenced TUTs, were related to poorer WM and sustained attention in two studies. Neutral TUTs were related to poorer WM but not sustained attention performance. Implications for models of mind wandering are discussed.

  14. Influence of emotional valence and arousal on the spread of activation in memory. (United States)

    Jhean-Larose, Sandra; Leveau, Nicolas; Denhière, Guy


    Controversy still persists on whether emotional valence and arousal influence cognitive activities. Our study sought to compare how these two factors foster the spread of activation within the semantic network. In a lexical decision task, prime words were varied depending on the valence (pleasant or unpleasant) or on the level of emotional arousal (high or low). Target words were carefully selected to avoid semantic priming effects, as well as to avoid arousing specific emotions (neutral). Three SOA durations (220, 420 and 720 ms) were applied across three independent groups. Results indicate that at 220 ms, the effect of arousal is significantly higher than the effect of valence in facilitating spreading activation while at 420 ms, the effect of valence is significantly higher than the effect of arousal in facilitating spreading activation. These findings suggest that affect is a sequential process involving the successive intervention of arousal and valence.

  15. Electronic Band Structure of Transition Metal Dichalcogenides from Ab Initio and Slater–Koster Tight-Binding Model

    Directory of Open Access Journals (Sweden)

    Jose Ángel Silva-Guillén


    Full Text Available Semiconducting transition metal dichalcogenides present a complex electronic band structure with a rich orbital contribution to their valence and conduction bands. The possibility to consider the electronic states from a tight-binding model is highly useful for the calculation of many physical properties, for which first principle calculations are more demanding in computational terms when having a large number of atoms. Here, we present a set of Slater–Koster parameters for a tight-binding model that accurately reproduce the structure and the orbital character of the valence and conduction bands of single layer MX 2 , where M = Mo, W and X = S, Se. The fit of the analytical tight-binding Hamiltonian is done based on band structure from ab initio calculations. The model is used to calculate the optical conductivity of the different compounds from the Kubo formula.

  16. Band alignment and defects of the diamond zinc oxide heterojunction; Bandstruktur und Defekte der Diamant-Zinkoxid-Heterostruktur

    Energy Technology Data Exchange (ETDEWEB)

    Geithner, Peter


    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. Broadening of effective photonic band gaps in biological chiral structures: From intrinsic narrow band gaps to broad band reflection spectra (United States)

    Vargas, W. E.; Hernández-Jiménez, M.; Libby, E.; Azofeifa, D. E.; Solis, Á.; Barboza-Aguilar, C.


    Under normal illumination with non-polarized light, reflection spectra of the cuticle of golden-like and red Chrysina aurigans scarabs show a structured broad band of left-handed circularly polarized light. The polarization of the reflected light is attributed to a Bouligand-type left-handed chiral structure found through the scarab's cuticle. By considering these twisted structures as one-dimensional photonic crystals, a novel approach is developed from the dispersion relation of circularly polarized electromagnetic waves traveling through chiral media, to show how the broad band characterizing these spectra arises from an intrinsic narrow photonic band gap whose spectral position moves through visible and near-infrared wavelengths.

  18. Band Structure Asymmetry of Bilayer Graphene Revealed by Infrared Spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Li, Z.Q.; Henriksen, E.A.; Jiang, Z.; Hao, Zhao; Martin, Michael C.; Kim, P.; Stormer, H.L.; Basov, Dimitri N.


    We report on infrared spectroscopy of bilayer graphene integrated in gated structures. We observe a significant asymmetry in the optical conductivity upon electrostatic doping of electrons and holes. We show that this finding arises from a marked asymmetry between the valence and conduction bands, which is mainly due to the inequivalence of the two sublattices within the graphene layer and the next-nearest-neighbor interlayer coupling. From the conductivity data, the energy difference of the two sublattices and the interlayer coupling energy are directly determined.

  19. First-principles calculation of nitrogen-tungsten codoping effects on the band structure of anatase-titania



    The electronic properties and photocatalytic activity of nitrogen (N) and/or tungsten (W)-doped anatase are calculated using density functional theory. For N-doping, isolated N 2p states above the top of the valence band are responsible for experimentally observed redshifts in the optical absorption edge. For W-doping, W 5d states below the conduction band lead to band gap narrowing; the transition energy is reduced by 0.2 eV. Addition of W to the N-doped system yields significant band gap na...

  20. A model for the direct-to-indirect band-gap transition in monolayer MoSe2 under strain

    Indian Academy of Sciences (India)

    Ruma Das; Priya Mahadevan


    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.

  1. Double-hole-mediated coupling of dopants and its impact on band gap engineering in TiO2. (United States)

    Yin, Wan-Jian; Wei, Su-Huai; Al-Jassim, Mowafak M; Yan, Yanfa


    A double-hole-mediated coupling of dopants is unraveled and confirmed in TiO2 by density-functional theory calculations. We find that when a dopant complex on neighboring oxygen sites in TiO2 has net two holes, the holes will strongly couple to each other through significant lattice relaxation. The coupling results in the formation of fully filled impurity bands lying above the valence band of TiO2, leading to a much more effective band gap reduction than that induced by monodoping or conventional donor-acceptor codoping. Our results suggest a new path for semiconductor band gap engineering.

  2. Dispersion management with metamaterials

    Energy Technology Data Exchange (ETDEWEB)

    Tassin, Philippe; Koschny, Thomas; Soukoulis, Costas M.


    An apparatus, system, and method to counteract group velocity dispersion in fibers, or any other propagation of electromagnetic signals at any wavelength (microwave, terahertz, optical, etc.) in any other medium. A dispersion compensation step or device based on dispersion-engineered metamaterials is included and avoids the need of a long section of specialty fiber or the need for Bragg gratings (which have insertion loss).

  3. Band offsets at the crystalline / hydrogenated amorphous silicon interface from first-principles (United States)

    Hazrati, Ebrahim; Jarolimek, Karol; de Wijs, Gilles A.; InstituteMolecules; Materials Team


    The heterojunction formed between crystalline silicon (c-Si) and hydrogenated amorphous silicon (a-Si:H) is a key component of a new type of high-efficiency silicon solar cell. Since a-Si:H has a larger band gap than c-Si, band offsets are formed at the interface. A band offset at the minority carrier band will mitigate recombination and lead to an increased efficiency. Experimental values of band offsets scatter in a broad range. However, a recent meta-analysis of the results (W. van Sark et al.pp. 405, Springer 2012) gives a larger valence offset (0.40 eV) than the conduction offset (0.15 eV). In light of the conflicting reports our goal is to calculate the band offsets at the c-Si/a-Si:H interface from first-principles. We have prepared several atomistic models of the interface. The crystalline part is terminated with (111) surfaces on both sides. The amorphous structure is generated by simulating an annealing process at 1100 K, with DFT molecular dynamics. Once the atomistic is ready it can be used to calculate the electronic structure of the interface. Our preliminary results show that the valence offset is larger than the conduction band offset.

  4. Valence atom with bohmian quantum potential: the golden ratio approach

    Directory of Open Access Journals (Sweden)

    Putz Mihai V


    Full Text Available Abstract Background The alternative quantum mechanical description of total energy given by Bohmian theory was merged with the concept of the golden ratio and its appearance as the Heisenberg imbalance to provide a new density-based description of the valence atomic state and reactivity charge with the aim of clarifying their features with respect to the so-called DFT ground state and critical charge, respectively. Results The results, based on the so-called double variational algorithm for chemical spaces of reactivity, are fundamental and, among other issues regarding chemical bonding, solve the existing paradox of using a cubic parabola to describe a quadratic charge dependency. Conclusions Overall, the paper provides a qualitative-quantitative explanation of chemical reactivity based on more than half of an electronic pair in bonding, and provide new, more realistic values for the so-called “universal” electronegativity and chemical hardness of atomic systems engaged in reactivity (analogous to the atoms-in-molecules framework.

  5. Two Meson Systems with Ginsparg-Wilson Valence Quarks

    CERN Document Server

    Chen, J W; Walker-Loud, A; Chen, Jiunn-Wei; Connell, Donal O'; Walker-Loud, Andre


    Unphysical effects associated with finite lattice spacing and partial quenching may lead to the presence of unphysical terms in chiral extrapolation formulae. These unphysical terms must then be removed during data analysis before physical predictions can be made. In this work, we show that through next-to-leading order, there are no unphysical counterterms in the extrapolation formulae, expressed in lattice-physical parameters, for meson scattering lengths in theories with Ginsparg-Wilson valence quarks. Our work applies to essentially any sea quark discretization, provided that chiral perturbation theory is a valid approximation. We demonstrate our results with explicit computations and show that, in favorable circumstances, the extrapolation formulae do not depend on the unknown constant C_Mix appearing at lowest order in the mixed action chiral Lagrangian. We show that the I=1 K-K scattering length does not depend on C_Mix in contrast to the I = 3/2 K-pi scattering length. In addition, we show that these ...

  6. The Polarised Valence Quark Distribution from semi-inclusive DIS

    CERN Document Server

    Alekseev, M.; Alexandrov, Yu.; Alexeev, G.D.; Amoroso, A.; Arbuzov, A.; Badelek, B.; Balestra, F.; Ball, J.; Barth, J.; Baum, G.; Bedfer, Y.; Bernet, C.; Bertini, R.; Bettinelli, M.; Birsa, R.; Bisplinghoff, J.; Bordalo, P.; Bradamante, F.; Bravar, A.; Bressan, A.; Brona, G.; Burtin, E.; Bussa, M.P.; Chapiro, A.; Chiosso, M.; Cicuttin, A.; Colantoni, M.; Costa, S.; Crespo, M.L.; Dalla Torre, S.; Dafni, T.; Das, S.; Dasgupta, S.S.; De Masi, R.; Dedek, N.; Denisov, O.Yu.; Dhara, L.; Diaz, V.; Dinkelbach, A.M.; Donskov, S.V.; Dorofeev, V.A.; Doshita, N.; Duic, V.; Dunnweber, W.; Eversheim, P.D.; Eyrich, W.; Faessler, M.; Falaleev, V.; Ferrero, A.; Ferrero, L.; Finger, M.; Finger, M., Jr.; Fischer, H.; Franco, C.; Franz, J.; Friedrich, J.M.; Frolov, V.; Garfagnini, R.; Gautheron, F.; Gavrichtchouk, O.P.; Gazda, R.; Gerassimov, S.; Geyer, R.; Giorgi, M.; Gobbo, B.; Goertz, S.; Gorin, A.M.; Grabmuller, S.; Grajek, O.A.; Grasso, A.; Grube, B.; Gushterski, R.; Guskov, A.; Haas, F.; Hannappel, J.; von Harrach, D.; Hasegawa, T.; Heckmann, J.; Hedicke, S.; Heinsius, F.H.; Hermann, R.; Hess, C.; Hinterberger, F.; von Hodenberg, M.; Horikawa, N.; Horikawa, S.; d'Hose, N.; Ilgner, C.; Ioukaev, A.I.; Ishimoto, S.; Ivanov, O.; Ivanshin, Yu.; Iwata, T.; Jahn, R.; Janata, A.; Jasinski, P.; Joosten, R.; Jouravlev, N.I.; Kabuss, E.; Kang, D.; Ketzer, B.; Khaustov, G.V.; Khokhlov, Yu.A.; Kisselev, Yu.; Klein, F.; Klimaszewski, K.; Koblitz, S.; Koivuniemi, J.H.; Kolosov, V.N.; Komissarov, E.V.; Kondo, K.; Konigsmann, K.; Konorov, I.; Konstantinov, V.F.; Korentchenko, A.S.; Korzenev, A.; Kotzinian, A.M.; Koutchinski, N.A.; Kouznetsov, O.; Kral, A.; Kravchuk, N.P.; Kroumchtein, Z.V.; Kuhn, R.; Kunne, F.; Kurek, K.; Ladygin, M.E.; Lamanna, M.; Le Goff, J.M.; Lednev, A.A.; Lehmann, A.; Levorato, S.; Lichtenstadt, J.; Liska, T.; Ludwig, I.; Maggiora, A.; Maggiora, M.; Magnon, A.; Mallot, G.K.; Mann, A.; Marchand, C.; Marroncle, J.; Martin, A.; Marzec, J.; Massmann, F.; Matsuda, T.; Maximov, A.N.; Meyer, W.; Mielech, A.; Mikhailov, Yu.V.; Moinester, M.A.; Mutter, A.; Nagaytsev, A.; Nagel, T.; Nahle, O.; Nassalski, J.; Neliba, S.; Nerling, F.; Neubert, S.; Neyret, D.P.; Nikolaenko, V.I.; Nikolaev, K.; Olshevsky, A.G.; Ostrick, M.; Padee, A.; Pagano, P.; Panebianco, S.; Panknin, R.; Panzieri, D.; Paul, S.; Pawlukiewicz-Kaminska, B.; Peshekhonov, D.V.; Peshekhonov, V.D.; Piragino, G.; Platchkov, S.; Pochodzalla, J.; Polak, J.; Polyakov, V.A.; Pretz, J.; Procureur, S.; Quintans, C.; Rajotte, J.F.; Ramos, S.; Rapatsky, V.; Reicherz, G.; Reggiani, D.; Richter, A.; Robinet, F.; Rocco, E.; Rondio, E.; Rozhdestvensky, A.M.; Ryabchikov, D.I.; Samoylenko, V.D.; Sandacz, A.; Santos, H.; Sapozhnikov, M.G.; Sarkar, S.; Savin, I.A.; Schiavon, P.; Schill, C.; Schmitt, L.; Schonmeier, P.; Schroder, W.; Shevchenko, O.Yu.; Siebert, H.W.; Silva, L.; Sinha, L.; Sissakian, A.N.; Slunecka, M.; Smirnov, G.I.; Sosio, S.; Sozzi, F.; Srnka, A.; Stinzing, F.; Stolarski, M.; Sugonyaev, V.P.; Sulc, M.; Sulej, R.; Tchalishev, V.V.; Tessaro, S.; Tessarotto, F.; Teufel, A.; Tkatchev, L.G.; Venugopal, G.; Virius, M.; Vlassov, N.V.; Vossen, A.; Webb, R.; Weise, E.; Weitzel, Q.; Windmolders, R.; Wirth, S.; Wislicki, W.; Wollny, H.; Zaremba, K.; Zavertyaev, M.; Zemlyanichkina, E.; Zhao, J.; Ziegler, R.; Zvyagin, A.


    The semi-inclusive difference asymmetry A^{h+ - h-} for hadrons of opposite charge has been measured by the COMPASS experiment at CERN. The data were collected in the years 2002-2004 using a 160 GeV polarised muon beam scattered off a large polarised 6-LiD target and cover the range 0.006 < x < 0.7 and 1 < Q^2 < 100 (GeV/c)^2. In leading order QCD (LO) the asymmetry A_d^{h+ - h-} measures the valence quark polarisation and provides an evaluation of the first moment of Delta u_v + Delta d_v which is found to be equal to 0.40 +- 0.07 (stat.) +- 0.05 (syst.) over the measured range of x at Q^2 = 10 (GeV/c)^2. When combined with the first moment of g_1^d previously measured on the same data, this result favours a non-symmetric polarisation of light quarks Delta u-bar = -Delta d-bar at a confidence level of two standard deviations, in contrast to the often assumed symmetric scenario Delta u-bar = Delta d-bar = Delta s-bar = Delta s.

  7. Valence Topological Charge-Transfer Indices for Dipole Moments

    Directory of Open Access Journals (Sweden)

    Francisco Torrens


    Full Text Available New valence topological charge-transfer indices are applied to the calculation of dipole moments. The algebraic and vector semisum charge-transfer indices are defined. The combination of the charge-transfer indices allows the estimation of the dipole moments. The model is generalized for molecules with heteroatoms. The ability of the indices for the description of the molecular charge distribution is established by comparing them with the dipole moments of a homologous series of phenyl alcohols. Linear and non-linear correlation models are obtained. The new charge-transfer indices improve the multivariable non-linear regression equations for the dipole moment. When comparing with previous results, the variance decreases 92%. No superposition of the corresponding Gk–Jk and GkV – JkV pairs is observed. This diminishes the risk of co-linearity. Inclusion of the oxygen atom in the p-electron system is beneficial for the description of the dipole moment, owing to either the role of the additional p orbitals provided by the heteroatom or the role of steric factors in the p-electron conjugation. Linear and non-linear correlations between the fractal dimension and various descriptors point not only to a homogeneous molecular structure but also to the ability to predict and tailor drug properties.

  8. High and low roads to odor valence? A choice response-time study. (United States)

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


    Valence and edibility are two important features of olfactory perception, but it remains unclear how they are read out from an olfactory input. For a given odor object (e.g., the smell of rose or garlic), does perceptual identification of that object necessarily precede retrieval of information about its valence and edibility, or alternatively, are these processes independent? In the present study, we studied rapid, binary perceptual decisions regarding odor detection, object identity, valence, and edibility for a set of common odors. We found that decisions regarding odor-object identity were faster than decisions regarding odor valence or edibility, but slower than detection. Mediation analysis revealed that odor valence and edibility decision response times were predicted by a model in which odor-object identity served as a mediator along the perceptual pathway from detection to both valence and edibility. According to this model, odor valence is determined through both a "low road" that bypasses odor objects and a "high road" that utilizes odor-object information. Edibility evaluations are constrained to processing via the high road. The results outline a novel causal framework that explains how major perceptual features might be rapidly extracted from odors through engagement of odor objects early in the processing stream.

  9. [XPS study on the influence of calcination conditions to cerium ion valence]. (United States)

    Mei, Yan; Yan, Jian-ping; Nie, Zuo-ren


    For the system of Ce(NO3)2.6H2O and urea solution during homogeneous precipitation method, X-ray diffraction (XRD), infrared spectrum (IR) and especially X-ray photoelectron spectroscopy (XPS) were used to study and characterize the product structure, variety of cerium ion valence, compound surface character and kernel electronic configurations. The results of XRD and IR showed that calcination temperature had a great effect on the cerium ion valence. The products are orthorhombic Ce2 O(CO3)2.H2O with valence III by using homogeneous precipitation method directly. When heated from the temperature 200 degrees C to 250 degrees C, the product of CeO(CO3)2.H2O with valence VI was finally changed into stable CeO2 with valence IV. XPS was used to study the surface character and kernel electronic configurations of the three different compounds through fine scanning of O(1s), Ce(3d) and Ce(4d) apices, and the results approved that the compounds with different valences are caused by the different valence electronic configurations of the products.

  10. Dispersion relations in heavily-doped nanostructures

    CERN Document Server

    Ghatak, Kamakhya Prasad


    This book presents the dispersion relation in heavily doped nano-structures. The materials considered are III-V, II-VI, IV-VI, GaP, Ge, Platinum Antimonide, stressed, GaSb, Te, II-V, HgTe/CdTe superlattices and Bismuth Telluride semiconductors. The dispersion relation is discussed under magnetic quantization and on the basis of carrier energy spectra. The influences of magnetic field, magneto inversion, and magneto nipi structures on nano-structures is analyzed. The band structure of optoelectronic materials changes with photo-excitation in a fundamental way according to newly formulated electron dispersion laws. They control the quantum effect in optoelectronic devices in the presence of light. The measurement of band gaps in optoelectronic materials in the presence of external photo-excitation is displayed. The influences of magnetic quantization, crossed electric and quantizing fields, intense electric fields on the on the dispersion relation in heavily doped semiconductors and super-lattices are also disc...

  11. Interband interaction between bulk and surface resonance bands of a Pb-adsorbed Ge(001) surface (United States)

    Sakata, Tomohiro; Takeda, Sakura N.; Kitagawa, Kosuke; Daimon, Hiroshi


    We investigated the valence band structure of a Pb-adsorbed Ge(001) surface by angle-resolved photoelectron spectroscopy. Three Ge bands, G1, G2, and G3, were observed in a Ge(001) 2 × 1 clean surface. In addition to these three bands, a fourth band (R band) is found on the surface with 2 ML of Pb. The R band continuously appeared even when the surface superstructure was changed. The position of the R band does not depend on Pb coverage. These results indicate that the R band derives from Ge subsurface states, known as surface resonance states. Furthermore, the effective mass of G3 is significantly reduced when the R band exists. We found that this reduction of G3 effective mass was explained by the interaction of the G3 and R bands. Consequently, the surface resonance band is considered to penetrate into the Ge subsurface region affecting the Ge bulk states. We determine the hybridization energy to be 0.068 eV by fitting the observed bands.

  12. Valence Scaling of Dynamic Facial Expressions Is Altered in High-Functioning Subjects with Autism Spectrum Disorders: An FMRI Study (United States)

    Rahko, Jukka S.; Paakki, Jyri-Johan; Starck, Tuomo H.; Nikkinen, Juha; Pauls, David L.; Katsyri, Jari V.; Jansson-Verkasalo, Eira M.; Carter, Alice S.; Hurtig, Tuula M.; Mattila, Marja-Leena; Jussila, Katja K.; Remes, Jukka J.; Kuusikko-Gauffin, Sanna A.; Sams, Mikko E.; Bolte, Sven; Ebeling, Hanna E.; Moilanen, Irma K.; Tervonen, Osmo; Kiviniemi, Vesa


    FMRI was performed with the dynamic facial expressions fear and happiness. This was done to detect differences in valence processing between 25 subjects with autism spectrum disorders (ASDs) and 27 typically developing controls. Valence scaling was abnormal in ASDs. Positive valence induces lower deactivation and abnormally strong activity in ASD…

  13. Dispersal and migration

    Directory of Open Access Journals (Sweden)

    Schwarz, C.


    overlay maps of effort to try and remove any induced artefacts in the data. Differences in timing or the route of migration has often been studies separately. Lokki and Saurola (Lokki & Saurola, 2004 develop an omnibus procedure to test if the migration timing and/or route differ among two populations of birds (e.g. males vs females. It uses a randomization test to calibrate the test statistic. However, it makes the key assumptions about equal recovery effort in time and space so that the method may be most applicable to comparison among species with similar migration timing and movement to keep differential sighting/recovery rates from affecting the result. Of course, it is in these cases where it is most difficulty to separate the groups which will require substantial samples to have good performance. Thorup and Rahbek (Thorup & Rahbek, 2004 provide a framework for accounting for unequal spatial recovery probability investigating the geometric influence of ocean and sea on observed migratory patterns. Taking the data set of Pied Flycatchers (Ficedula hypoleuca ringed as nestlings in Scandinavia and recovered en route on their initial migration and using a model based on the clock–and–compass innate navigation hypothesis they are showing that geometric constraints explain quite a bit of the variation in ring–recoveries. The model also shows that ring recovery patterns do reflect the migratory patterns, and that they are suitable for an analysis of the concentration of the migratory route which is important for the general use of ringing data in studies of migration. This is important for the general use of ringing data in studies of migration and dispersal. The new approach has also implications for understanding the migratory orientation program. The compiled papers highlight some novel ideas of how to analyse band recoveries to investigate migration routes and migration behaviour as well as dispersal patterns among birds and dolphins. Multistate modeling appears

  14. Positively valenced stimuli facilitate creative novel metaphoric processes by enhancing medial prefrontal cortical activation. (United States)

    Subramaniam, Karuna; Beeman, Mark; Faust, Miriam; Mashal, Nira


    A metaphor is a figure of speech in which a subject is symbolic of another unrelated object. In the present study, we examined neural patterns associated with both novel unfamiliar and conventional familiar metaphoric processing, and how these patterns are modulated by affective valence. Prior to fMRI scanning, participants received a list of word pairs (novel unfamiliar metaphors as well as conventional familiar metaphors) and were asked to denote the valence (positive, negative, or neutral) of each word pair. During scanning, participants had to decide whether the word pairs formed meaningful or meaningless expressions. Results indicate that participants were faster and more accurate at deciding that positively valenced metaphors were meaningful compared to neutral metaphors. These behavioral findings were accompanied by increased activation in the medial prefrontal cortex (mPFC), posterior cingulate cortex (PCC), and the right inferior parietal lobe (RIPL). Specifically, positively valenced novel unfamiliar metaphors elicited activation in these brain regions in addition to the left superior temporal gyrus when compared to neutral novel metaphors. We also found that the mPFC and PCC mediated the processing of positively valenced metaphors when compared to negatively valenced metaphors. Positively valenced conventional metaphors, however, elicited different neural signatures when contrasted with either neutral or negatively valenced conventional metaphors. Together, our results indicate that positively valenced stimuli facilitate creative metaphoric processes (specifically novel metaphoric processes) by mediating attention and cognitive control processes required for the access, integration, and selection of semantic associations via modulation of the mPFC. The present study is important for the development of neural accounts of emotion-cognition interactions required for creativity, language, and successful social functioning in general.

  15. Valence Fluctuations in CeCo2 and Ti-Doped CeCo2 (United States)

    Öner, Yıldırhan


    We report on the magnetic measurements of polycrystalline samples of CeCo2 and CeCo(2-x)Ti x (x = 0.01, 0.02, 0.03, 0.04, and 0.05) which have been synthesized by an arc melting technique. All these compounds crystallize into the face-centered cubic (FCC) structure with the Fd bar{3} m space group. The lattice parameter decreases linearly with increasing Ti content from 7.15808(5) Å for x = 0 (CeCo2) to 7.15231(7) Å for x = 0.05. The magnetic behavior of these compounds has been investigated in the temperature range 5-400 K. The zero field-cooled (ZFC) and field-cooled magnetization (FC) curves show irreversibility below T = 400 K. This result indicates that an inhomogeneous, dynamic magnetic state exists over a wide temperature range. The magnetic susceptibility for both ZFC and FC cases initially decreases with Ti content and then increases with further Ti addition. This behavior is interpreted in terms of band magnetism in the presence of magnetic clusters. This result indicates that the magnetic inhomogeneity of these alloys becomes dominant over a wide temperature range. The observed temperature dependence of the magnetic susceptibility leads us to suggest that these compounds are in a mixed-valence state of the magnetic Ce3+ ions and non-magnetic Ce4+ ions. This fact allows us to successfully interpret the ZFC magnetic susceptibility data with the two-level ionic inter-configuration fluctuations model. We also observe that the magnetic susceptibility increases by the addition of Ti, as evidenced by the enhancement of the formation of magnetic Co clusters due to local disorder. Finally, the magnetic state below the Curie temperatures are discussed based on Griffiths-like behavior.

  16. Valence bond phases in S = 1/2 Kane-Mele-Heisenberg model. (United States)

    Zare, Mohammad H; Mosadeq, Hamid; Shahbazi, Farhad; Jafari, S A


    The phase diagram of the Kane-Mele-Heisenberg model in a classical limit [47] contains disordered regions in the coupling space, as the result of competition between different terms in the Hamiltonian, leading to frustration in finding a unique ground state. In this work we explore the nature of these phases in the quantum limit, for a S = 1/2. Employing exact diagonalization in Sz and nearest neighbour valence bond bases, and bond and plaquette valence bond mean field theories, we show that the disordered regions are divided into ordered quantum states in the form of plaquette valence bond crystals and staggered dimerized phases.

  17. Complex materials for molecular spintronics applications: cobalt bis(dioxolene) valence tautomers, from molecules to polymers. (United States)

    Calzolari, Arrigo; Chen, Yifeng; Lewis, Geoffrey F; Dougherty, Daniel B; Shultz, David; Nardelli, Marco Buongiorno


    Using first principles calculations, we predict a complex multifunctional behavior in cobalt bis(dioxolene) valence tautomeric compounds. Molecular spin-state switching is shown to dramatically alter electronic properties and corresponding transport properties. This spin state dependence has been demonstrated for technologically relevant coordination polymers of valence tautomers as well as for novel conjugated polymers with valence tautomeric functionalization. As a result, these materials are proposed as promising candidates for spintronic devices that can couple magnetic bistability with novel electrical and spin conduction properties. Our findings pave the way to the fundamental understanding and future design of active multifunctional organic materials for spintronics applications.

  18. Visualizing Dispersion Interactions (United States)

    Gottschalk, Elinor; Venkataraman, Bhawani


    An animation and accompanying activity has been developed to help students visualize how dispersion interactions arise. The animation uses the gecko's ability to walk on vertical surfaces to illustrate how dispersion interactions play a role in macroscale outcomes. Assessment of student learning reveals that students were able to develop…

  19. Seed dispersal in fens (United States)

    Middleton, B.; Van Diggelen, R.; Jensen, K.


    Question: How does seed dispersal reduce fen isolation and contribute to biodiversity? Location: European and North American fens. Methods: This paper reviews the literature on seed dispersal to fens. Results: Landscape fragmentation may reduce dispersal opportunities thereby isolating fens and reducing genetic exchange. Species in fragmented wetlands may have lower reproductive success, which can lead to biodiversity loss. While fens may have always been relatively isolated from each other, they have become increasingly fragmented in modern times within agricultural and urban landscapes in both Europe and North America. Dispersal by water, animals and wind has been hampered by changes related to development in landscapes surrounding fens. Because the seeds of certain species are long-lived in the seed bank, frequent episodes of dispersal are not always necessary to maintain the biodiversity of fens. However, of particular concern to restoration is that some dominant species, such as the tussock sedge Carex stricta, may not disperse readily between fens. Conclusions: Knowledge of seed dispersal can be used to maintain and restore the biodiversity of fens in fragmented landscapes. Given that development has fragmented landscapes and that this situation is not likely to change, the dispersal of seeds might be enhanced by moving hay or cattle from fens to damaged sites, or by reestablishing lost hydrological connections. ?? IAVS; Opulus Press.

  20. Evolution of dispersal distance. (United States)

    Durrett, Rick; Remenik, Daniel


    The problem of how often to disperse in a randomly fluctuating environment has long been investigated, primarily using patch models with uniform dispersal. Here, we consider the problem of choice of seed size for plants in a stable environment when there is a trade off between survivability and dispersal range. Ezoe (J Theor Biol 190:287-293, 1998) and Levin and Muller-Landau (Evol Ecol Res 2:409-435, 2000) approached this problem using models that were essentially deterministic, and used calculus to find optimal dispersal parameters. Here we follow Hiebeler (Theor Pop Biol 66:205-218, 2004) and use a stochastic spatial model to study the competition of different dispersal strategies. Most work on such systems is done by simulation or nonrigorous methods such as pair approximation. Here, we use machinery developed by Cox et al. (Voter model perturbations and reaction diffusion equations 2011) to rigorously and explicitly compute evolutionarily stable strategies.

  1. Perfect Dispersive Medium

    CERN Document Server

    Gupta, Shulabh


    Dispersion is at the heart of all ultrafast real-time signal processing systems across the entire electromagnetic spectrum ranging from radio-frequencies to optics. However, following Kramer-Kronig relations, these signal processing systems have been plagued with the parasitic amplitude distortions due to frequency dependent, and non-flat amplitude transmission of naturally dispersive media. This issue puts a serious limitation on the applicability and performance of these signal processing systems. To solve the above mentioned issue, a perfect dispersive medium is proposed in this work, which artificially violates the Kramer-Kronig relations, while satisfying all causality requirements. The proposed dispersive metamaterial is based on loss-gain metasurface pairs and exhibit a perfectly flat transmission response along with arbitrary dispersion in a broad bandwidth, thereby solving a seemingly unavoidable issue in all ultrafast signal processing systems. Such a metamaterial is further shown using sub-waveleng...

  2. Electron concentration dependence of optical band gap shift in Ga-doped ZnO thin films by magnetron sputtering

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Yaqin [State Key Laboratory of Electronic Thin Films and Integrated Devices, University of Electronic Science and Technology of China, Chengdu 610054 (China); Tang, Wu, E-mail: [State Key Laboratory of Electronic Thin Films and Integrated Devices, University of Electronic Science and Technology of China, Chengdu 610054 (China); Zhang, Lan [State Key Laboratory for Mechanical Behavior of Materials, Xi' an Jiaotong University, Xi' an 710049 (China); Zhao, Junliang [Shanghai Juntech Co. Ltd., 1378 Xingxian Road, Shanghai 201815 (China)


    Ga-doped ZnO (GZO) thin films were deposited on glass substrates by a radio frequency magnetron sputtering technique. The optical properties of the deposited GZO films were evaluated using an optical transmission measurement. The optical band gap increased from 3.32 eV to 3.45 eV with the increasing carrier density from 2.0 × 10{sup 20} cm{sup −3} to 3.24 × 10{sup 20} cm{sup −3}. Based on the experimental results, the optical band gap as a function of carrier density is systematically investigated with four available theoretical models taken into consideration. The blueshift of the optical band gap in GZO films can be well interpreted with a complex model which combines the Burstein–Moss effect, the band gap renormalization effect and the nonparabolic nature of conduction band. In addition, the BM contribution is almost offset by the BGR effect in both conduction band and valence band due to the approximate equality between electron and hole effective masses in GZO films with a nonparabolic conduction band. The tunability of optical band gap in GZO thin films by carrier density offers a number of potential advantages in the development of semiconductor optoelectronic devices. - Highlights: • The effects of electron concentration on optical band gap were analyzed. • The measured optical band gap corresponded well with the calculated ones. • The Burstein–Moss (BM) and band gap renormalization (BGR) effects were considered. • Nonparabolic conduction band parameters were used in theoretical analysis. • The BM effect was offset by the BGR effect in both conduction band and valence band.


    NARCIS (Netherlands)



    Banding techniques were carried out on metaphase chromosomes of zebrafish (Danio rerio) embryos. The karyotypes with the longest chromosomes consist of 12 metacentrics, 26 submetacentrics, and 12 subtelocentrics (2n = 50). All centromeres are C-band positive. Eight chromosomes have a pericentric C-b

  4. Stretch Band Exercise Program (United States)

    Skirka, Nicholas; Hume, Donald


    This article discusses how to use stretch bands for improving total body fitness and quality of life. A stretch band exercise program offers a versatile and inexpensive option to motivate participants to exercise. The authors suggest practical exercises that can be used in physical education to improve or maintain muscular strength and endurance,…

  5. Two-dimensional Penning ionization electron spectroscopy of open-shell metallocenes: outer valence ionic states of vanadocene and nickelocene. (United States)

    Kishimoto, Naoki; Kimura, Miku; Ohno, Koichi


    In order to investigate outer valence ionic states of open-shell metallocenes, we have applied two-dimensional collision-energy/electron-energy-resolved Penning ionization electron spectroscopy (2D-PIES) upon collision with metastable He*(2(3)S) excited atoms as well as a high level ab initio molecular orbital calculation (the partial third-order quasiparticle theory of the electron propagator (P3)) to ionization from neutral ground states of vanadocene ((4)A2g) and nickelocene ((3)A2g). Assignments of observed Penning ionization electron/He I ultraviolet photoelectron spectra were consistent with the P3 calculation results for ionization of α and β spin electrons except for electron correlation bands observed by PIES. Negative collision energy dependence of partial Penning ionization cross-sections (CEDPICS) indicate attractive interaction with He*(2(3)S) around the molecule. Results by model potential calculation utilizing Li(2(2)S) instead of He*(2(3)S) for interaction between He*(2(3)S) and open-shell metallocenes do not explain the strong negative CEDPICS of the bands observed in PIES.

  6. Flat Chern band in a two-dimensional organometallic framework. (United States)

    Liu, Zheng; Wang, Zheng-Fei; Mei, Jia-Wei; Wu, Yong-Shi; Liu, Feng


    By combining exotic band dispersion with nontrivial band topology, an interesting type of band structure, namely, the flat Chern band, has recently been proposed to spawn high-temperature fractional quantum Hall states. Despite the proposal of several theoretical lattice models, however, it remains doubtful whether such a "romance of flatland" could exist in a real material. Here, we present a first-principles design of a two-dimensional indium-phenylene organometallic framework that realizes a nearly flat Chern band right around the Fermi level by combining lattice geometry, spin-orbit coupling, and ferromagnetism. An effective four-band model is constructed to reproduce the first-principles results. Our design, in addition, provides a general strategy to synthesize topologically nontrivial materials by virtue of organic chemistry and nanotechnology.

  7. Valence, arousal, and task effects in emotional prosody processing

    Directory of Open Access Journals (Sweden)

    Silke ePaulmann


    Full Text Available Previous research suggests that emotional prosody processing is a highly rapid and complex process. In particular, it has been shown that different basic emotions can be differentiated in an early event-related brain potential (ERP component, the P200. Often, the P200 is followed by later long lasting ERPs such as the late positive complex (LPC. The current experiment set out to explore in how far emotionality and arousal can modulate these previously reported ERP components. In addition, we also investigated the influence of task demands (implicit vs. explicit evaluation of stimuli. Participants listened to pseudo-sentences (sentences with no lexical content spoken in six different emotions or in a neutral tone of voice while they either rated the arousal level of the speaker or their own arousal level. Results confirm that different emotional intonations can first be differentiated in the P200 component, reflecting a first emotional encoding of the stimulus possibly including a valence tagging process. A marginal significant arousal effect was also found in this time-window with high arousing stimuli eliciting a stronger P200 than low arousing stimuli. The P200 component was followed by a long lasting positive ERP between 400 and 750 ms. In this late time-window, both emotion and arousal effects were found. No effects of task were observed in either time-window. Taken together, results suggest that emotion relevant details are robustly decoded during early processing and late processing stages while arousal information is only reliably taken into consideration at a later stage of processing.

  8. Progressive Band Selection (United States)

    Fisher, Kevin; Chang, Chein-I


    Progressive band selection (PBS) reduces spectral redundancy without significant loss of information, thereby reducing hyperspectral image data volume and processing time. Used onboard a spacecraft, it can also reduce image downlink time. PBS prioritizes an image's spectral bands according to priority scores that measure their significance to a specific application. Then it uses one of three methods to select an appropriate number of the most useful bands. Key challenges for PBS include selecting an appropriate criterion to generate band priority scores, and determining how many bands should be retained in the reduced image. The image's Virtual Dimensionality (VD), once computed, is a reasonable estimate of the latter. We describe the major design details of PBS and test PBS in a land classification experiment.

  9. Using Measurements of Fill Factor at High Irradiance to Deduce Heterobarrier Band Offsets: Preprint

    Energy Technology Data Exchange (ETDEWEB)

    Olson, J. M.; Steiner, M. A.; Kanevce, A.


    Using a 2D device simulation tool, we examine the high irradiance behavior of a single junction, GaAs concentrator cell as a function of the doping in the back surface confinement layer. The confinement layer is designed to be a barrier for both holes and electrons in the base of the solar cell. For a p-type base we show that the FF of the cell at high concentrations is a strong function of both the magnitude of the valence band offset and the doping level in the barrier. In short, for a given valence band offset (VBO), there is a critical barrier doping, below which the FF drops rapidly with lower doping. This behavior is confirmed experimentally for a GaInP/GaAs double heterostructure solar cell where the critical doping concentration (at 500 suns) in the back surface confinement layer is ~1e18 cm-3 for a VBO of 300 meV.

  10. A scalable synthesis of highly stable and water dispersible Ag 44(SR)30 nanoclusters

    KAUST Repository

    AbdulHalim, Lina G.


    We report the synthesis of atomically monodisperse thiol-protected silver nanoclusters [Ag44(SR)30] m, (SR = 5-mercapto-2-nitrobenzoic acid) in which the product nanocluster is highly stable in contrast to previous preparation methods. The method is one-pot, scalable, and produces nanoclusters that are stable in aqueous solution for at least 9 months at room temperature under ambient conditions, with very little degradation to their unique UV-Vis optical absorption spectrum. The composition, size, and monodispersity were determined by electrospray ionization mass spectrometry and analytical ultracentrifugation. The produced nanoclusters are likely to be in a superatom charge-state of m = 4-, due to the fact that their optical absorption spectrum shares most of the unique features of the intense and broadly absorbing nanoparticles identified as [Ag44(SR) 30]4- by Harkness et al. (Nanoscale, 2012, 4, 4269). A protocol to transfer the nanoclusters to organic solvents is also described. Using the disperse nanoclusters in organic media, we fabricated solid-state films of [Ag44(SR)30]m that retained all the distinct features of the optical absorption spectrum of the nanoclusters in solution. The films were studied by X-ray diffraction and photoelectron spectroscopy in order to investigate their crystallinity, atomic composition and valence band structure. The stability, scalability, and the film fabrication method demonstrated in this work pave the way towards the crystallization of [Ag44(SR)30]m and its full structural determination by single crystal X-ray diffraction. Moreover, due to their unique and attractive optical properties with multiple optical transitions, we anticipate these clusters to find practical applications in light-harvesting, such as photovoltaics and photocatalysis, which have been hindered so far by the instability of previous generations of the cluster. © 2013 The Royal Society of Chemistry.

  11. Fermi level stabilization and band edge energies in Cd{sub x}Zn{sub 1−x}O alloys

    Energy Technology Data Exchange (ETDEWEB)

    Detert, Douglas M.; Tom, Kyle B.; Dubon, Oscar D. [Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Department of Materials Science and Engineering, University of California, Berkeley, California 94720 (United States); Battaglia, Corsin; Javey, Ali [Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Department of Electrical Engineering and Computer Sciences, University of California, Berkeley, California 94720 (United States); Denlinger, Jonathan D. [Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Lim, Sunnie H. N. [Environmental Energy Technologies Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Anders, André [Accelerator and Fusion Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Yu, Kin M.; Walukiewicz, Wladek [Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)


    We have measured the band edge energies of Cd{sub x}Zn{sub 1−x}O thin films as a function of composition by three independent techniques: we determine the Fermi level stabilization energy by pinning the Fermi level with ion irradiation, measure the binding energy of valence band states and core levels by X-ray photoelectron spectroscopy, and probe shifts in the conduction band and valence band density of states using soft X-ray absorption and emission spectroscopy, respectively. The three techniques find consensus in explaining the origin of compositional trends in the optical-bandgap narrowing upon Cd incorporation in wurtzite ZnO and widening upon Zn incorporation in rocksalt CdO. The conduction band minimum is found to be stationary for both wurtzite and rocksalt alloys, and a significant upward rise of the valence band maximum accounts for the majority of these observed bandgap changes. Given these band alignments, alloy disorder scattering is found to play a negligible role in decreasing the electron mobility for all alloys. These band alignment details, combined with the unique optical and electrical properties of the two phase regimes, make CdZnO alloys attractive candidates for photoelectrochemical water splitting applications.

  12. First-principles study of Cu2ZnSnS4 and the related band offsets for photovoltaic applications. (United States)

    Nagoya, A; Asahi, R; Kresse, G


    First-principles calculations of the band offsets between Cu(2)ZnSnS(4) (CZTS) and XS (X = Cd, Zn) are performed. While the interface dipole contribution for the band offsets is calculated using the Perdew-Burke-Ernzerhof functional, the Heyd-Scuseria-Ernzerhof hybrid functional is employed to introduce the quasiparticle corrections to the band offsets. The calculated conduction band offset between CZTS and CdS is 0.2 eV, validating CdS for the buffer layer of the CZTS solar cell. The small conduction band offset stems from the band gap narrowing of CdS under the interface strain caused by the lattice misfit with CZTS. A large valence band offset over 0.9 eV between CZTS and ZnS indicates that precipitated ZnS is regarded as an inactive insulator phase in CZTS absorbers.

  13. First principles study and empirical parametrization of twisted bilayer MoS2 based on band-unfolding

    CERN Document Server

    Tan, Yaohua; Ghosh, Avik


    We explore the band structure and ballistic electron transport in twisted bilayer $\\textrm{MoS}_2$ using Density Functional Theory (DFT). The sphagetti like bands are unfolded to generate band structures in the primitive unit cell of the original un-twisted $\\textrm{MoS}_2$ bilayer and projected onto an individual layer. The corresponding twist angle dependent indirect bandedges are extracted from the unfolded band structures. Based on a comparison within the same primitive unit cell, an efficient two band effective mass model for indirect conduction and valence valleys is created and parameterized by fitting the unfolded band structures. With the two band effective mass model, transport properties - specifically, we calculate the ballistic transmission in arbitrarily twisted bilayer $\\textrm{MoS}_2$.

  14. Overlap valence quarks on a twisted mass sea. A case study for mixed action lattice QCD

    Energy Technology Data Exchange (ETDEWEB)

    Cichy, Krzysztof [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany). John von Neumann-Inst. fuer Computing NIC; Poznan Univ. (Poland). Faculty of Physics; Drach, Vincent; Jansen, Karl [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany). John von Neumann-Inst. fuer Computing NIC; Garcia-Ramos, Elena [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany). John von Neumann-Inst. fuer Computing NIC; Humboldt-Universitaet, Berlin (Germany); Herdoiza, Gregorio [UAM/CSIC Univ. Autonoma de Madrid (Spain). Dept. de Fisica Teorica; UAM/CSIC Univ. Autonoma de Madrid (Spain). Inst. de Fisica Teorica; Collaboration: European Twisted Mass Collaboration


    We discuss a Lattice QCD mixed action investigation employing Wilson maximally twisted mass sea and overlap valence fermions. Using four values of the lattice spacing, we demonstrate that the overlap Dirac operator assumes a point-like locality in the continuum limit. We also show that by adopting suitable matching conditions for the sea and valence theories a consistent continuum limit for the pion decay constant and light baryon masses can be obtained. Finally, we confront results for sea-valence mixed meson masses and the valence scalar correlator with corresponding expressions of chiral perturbation theory. This allows us to extract low energy constants of mixed action chiral perturbation which characterize the strength of unitarity violations in our mixed action setup.

  15. Determination of the bulk cobalt valence state of co-perovskites containing surface-adsorbed impurities. (United States)

    Haas, O; Ludwig, Chr; Wokaun, A


    We used thermogravimetric hydrogen reduction and iodometric titration to determine the bulk valence state of cobalt in Co-perovskites containing surface carbonate hydroxide or hydroxyl groups. It could be shown that thermogravimetric hydrogen reduction experiments are very sensitive to volatile surface groups, but due to their volatility, they can be specified and the bulk valence state of cobalt can still be deduced from these experiments. The iodometric titration is less sensitive to small volatile surface impurities, but precaution has to be taken that oxygen or iodine does not escape from the solution during dissolution of the sample. Best results were obtained if the sample was titrated during dissolution in a closed argon floated titration apparatus. We tested the two methods using LaCoO3 perovskite as a sample with a known valence state. Both methods delivered satisfactory results, and the valence state could be determined with an accuracy of better than 1%.

  16. Band gap opening in graphene: a short theoretical study (United States)

    Sahu, Sivabrata; Rout, G. C.


    Graphene, being a gapless semiconductor, cannot be used in pristine form for nano-electronic applications. Therefore, it is essential to generate a finite gap in the energy dispersion at Dirac point. We present here the tight-binding model Hamiltonian taking into account of various interactions for tuning band gap in graphene. The model Hamiltonian describes the hopping of the π-electrons up to third nearest-neighbours, substrate effects, Coulomb interaction at two sub-lattices, electron-phonon interaction in graphene-on-substrates and high phonon frequency vibrations, besides the bi-layer graphene. We have solved the Hamiltonian using Zubarev's double time single particle Green's function technique. The quasi-particle energies, electron band dispersions, the expression for effective band gap and the density of states (DOS) are calculated numerically. The results are discussed by varying different model parameters of the system. It is observed that the electron DOS and band dispersion exhibit linear energy dependence near Dirac point for nearest-neighbour hopping integral. However, the second and third nearest-neighbour hoppings provide asymmetry in DOS. The band dispersions exhibit wider band gaps with stronger substrate effect. The modified gap in graphene-on-substrate attains its maximum value for Coulomb interaction energy U_{C} = 1.7 t1 . The critical Coulomb interaction is enhanced to U_{C} = 2.5 t1 to produce maximum band gap in the presence of electron-phonon interaction and phonon vibration. The bi-layer graphene exhibits Mexican hat type band gap near Dirac point for transverse gating potential. The other conclusions for the present work are described in the text.

  17. X-ray absorption near-edge structure and valence state of Mn in (Ga,Mn)N (United States)

    Titov, A.; Biquard, X.; Halley, D.; Kuroda, S.; Bellet-Amalric, E.; Mariette, H.; Cibert, J.; Merad, A. E.; Merad, G.; Kanoun, M. B.; Kulatov, E.; Uspenskii, Yu. A.


    The band structure of the diluted magnetic semiconductor (Ga,Mn)N, and the x-ray absorption near-edge structure (XANES) at the K edge of Mn, were calculated using the linearized augmented plane wave method. The calculated K-edge spectra fit well with experimental data obtained on samples of Ga1-xMnxN with a wide range of Mn content, from x=0.3% to 5.7%. These samples were grown by molecular beam epitaxy. X-ray diffraction measurements and extended x-ray absorption fine structure studies were used to confirm the wurtzite structure of the samples, the absence of any secondary phase, and the substitutional position of Mn in the gallium sublattice of GaN. The shape of the measured XANES spectra does not depend on the Mn content, implying the same valence state and local atomic structure around the Mn atom in all samples. The comparison between the measured spectra and the results of the ab initio calculation offers a clear interpretation of the preedge structure: It is mainly due to dipolar transitions, with a single peak in the case of Mn2+ and an additional peak for Mn3+ . Such a behavior of the XANES preedge of Mn2+ was confirmed experimentally on (Ga,Mn)As and (Zn,Mn)Te. We conclude that the valence state of Mn in wurtzite (Ga,Mn)N is 3+ , a conclusion which is also supported by infrared optical transmission and magnetization data obtained on the same samples.

  18. Robust room temperature ferromagnetism and band gap tuning in nonmagnetic Mg doped ZnO films (United States)

    Quan, Zhiyong; Liu, Xia; Qi, Yan; Song, Zhilin; Qi, Shifei; Zhou, Guowei; Xu, Xiaohong


    Mg doped ZnO films with hexagonal wurtzite structure were deposited on c-cut sapphire Al2O3 substrates by pulsed laser deposition. Both room temperature ferromagnetism and band gap of the films simultaneously tuned by the concentration of oxygen vacancies were performed. Our results further reveal that the singly occupied oxygen vacancies should be responsible for the room temperature ferromagnetism and band gap narrowing. Singly occupied oxygen vacancies having the localized magnetic moments form bound magnetic polarons, which results in a long-range ferromagnetic ordering due to Mg doping. Moreover, band gap narrowing of the films is probably due to the formation of impurity band in the vicinity of valence band, originating from singly occupied oxygen vacancies. These results may build a bridge to understand the relationship between the magnetic and optical properties in oxide semiconductor, and are promising to integrate multiple functions in one system.

  19. Localized and mixed valence state of Ce 4 f in superconducting and ferromagnetic CeO1 -xFxBiS2 revealed by x-ray absorption and photoemission spectroscopy (United States)

    Sugimoto, T.; Ootsuki, D.; Paris, E.; Iadecola, A.; Salome, M.; Schwier, E. F.; Iwasawa, H.; Shimada, K.; Asano, T.; Higashinaka, R.; Matsuda, T. D.; Aoki, Y.; Saini, N. L.; Mizokawa, T.


    We have performed Ce L3-edge x-ray absorption spectroscopy (XAS) and Ce 4 d -4 f resonant photoemission spectroscopy (PES) on single crystals of CeO1 -xFxBiS2 for x =0.0 and 0.5 in order to investigate the Ce 4 f electronic states. In Ce L3-edge XAS, a mixed valence of Ce was found in the x =0.0 sample, and F doping suppressed it, which is consistent with the results on polycrystalline samples. As for resonant PES, we found that the Ce 4 f electrons in both x =0.0 and 0.5 systems respectively formed a flat band at 1.0 and 1.4 eV below the Fermi level and there was no contribution to the Fermi surfaces. Interestingly, Ce valence in CeOBiS2 deviates from Ce3 + even though Ce 4 f electrons are localized, indicating the Ce valence is not in a typical valence fluctuation regime. We assume that localized Ce 4 f in CeOBiS2 is mixed with unoccupied Bi 6 pz , which is consistent with a previous local structural study. Based on the analysis of the Ce L3-edge XAS spectra using Anderson's impurity model calculation, we found that the transfer integral becomes smaller, increasing the number of Ce 4 f electrons upon the F substitution for O.

  20. Delocalized mixed-valence bi- and trinuclear complexes with short Cu-Cu bonds. (United States)

    Yang, Lei; Powell, Douglas R; Klein, Eric L; Grohmann, Andreas; Houser, Robert P


    Two mixed-valence copper complexes were synthesized with ligands N-(2-pyridylmethyl)acetamide (Hpmac) and N,N'-(2-methyl-2-pyridylpropan-1,3-diyl)bis(acetamide) (H2pp(ac)2). Dimer [Cu2(pmac)2]OTf and trimer [Cu3(pp(ac)2)2].NaOTf both contain fully delocalized, mixed-valence Cu(1.5)Cu(1.5) moieties.

  1. Trait Anxiety Is Associated with Negative Interpretations When Resolving Valence Ambiguity of Surprised Faces


    Gewnhi Park; Vasey, Michael W.; Grace Kim; Dixie D Hu; Thayer, Julian F


    The current research examines whether trait anxiety is associated with negative interpretation bias when resolving valence ambiguity of surprised faces. To further isolate the neuro-cognitive mechanism, we presented angry, happy, and surprised faces at broad, high, and low spatial frequency and asked participants to determine the valence of each face. High trait anxiety was associated with more negative interpretations of broad spatial frequency (i.e., intact) surprised faces. However, the mo...

  2. Mixed-Valence Porphyrin π-Cation Radical Derivatives: Electrochemical Investigations. (United States)

    Scheidt, W Robert; Buentello, Kristin E; Ehlinger, Noelle; Cinquantini, Arnaldo; Fontani, Marco; Laschi, Franco


    The electrochemistry of [Cu(OEP)] and [Ni(OEP)] are compared with the mixed-valence π-cations [Cu(OEP•/2)]2+and[Ni(OEP•/2)]2+. These electrochemical studies, carried out with cyclic voltametry and hydrodynamic voltametry, show that the mixed valence π-cations have distinct electrochemical properties, although the differences between the [M(OEP)](+/0) and [M(OEP•/2)]2+/0 processes are subtle.

  3. Modelling of Ion Transport in Solids with a General Bond Valence Based Force-Field


    Adams, S.; R.P. Rao


    Empirical bond length - bond valence relations provide insight into the link between structure of and ion transport in solid electrolytes. Building on our earlier systematic adjustment of bond valence (BV) parameters to the bond softness, here we discuss how the squared BV mismatch can be linked to the absolute energy scale and used as a general Morse-type interaction potential for analyzing low-energy pathways in ion conducting solid or mixed conductors either by an energy landscape approach...

  4. Rates of Gravel Dispersion (United States)

    Haschenburger, J. K.


    Sediment transfers in gravel-bed rivers involve the three-dimensional dispersion of mixed size sediment. From a kinematics standpoint, few studies are available to inform on the streamwise and vertical rates of sediment dispersion in natural channels. This research uses a gravel tracing program to quantify dispersion rates over 19 flood seasons. Empirical observations come from Carnation Creek, a small gravel-bed river with large woody debris located on the west coast of Vancouver Island, Canada. Frequent floods and the relatively limited armor layer facilitate streambed activity and relatively high bedload transport rates, typically under partial sediment transport conditions. Over 2500 magnetically tagged stones, ranging in size from 16 to 180 mm, were deployed on the bed surface between 1989 and 1992 in four generations. To quantify gravel dispersion over distances up to 2.6 km, observations are taken from 11 recoveries. Over 280 floods capable of moving bedload occurred during this period, with five exceeding the estimated bankfull discharge. Streamwise dispersion is quantified by virtual velocity, while dispersion into the streambed is quantified by a vertical burial rate. The temporal trend in streamwise dispersion rates is described by a power function. Initial virtual velocities decline rapidly from around 1.4 m/hr to approach an asymptote value of about 0.2 m/hr. The rapid change corresponds to a significant increase in the proportion of buried tracers due to vertical mixing. Initial burial rates reflect the magnitude of the first flood after tracer deployment and range from 0.07 to 0.46 cm/hr depending on tracer generation. Burial rates converge to about 0.06 cm/hr after the fourth flood season and then gradually decline to about 0.01 cm/hr. Thus, the rate of streamwise dispersion exceeds that of vertical dispersion by three orders of magnitude when the movement of sediment routinely activated by floods is considered.

  5. Microscopic description of magnetic dipole bands in the mass A {approx} 130

    Energy Technology Data Exchange (ETDEWEB)

    Higashiyama, K [Department of Physics, University of Tokyo, Hongo, Tokyo 113-0033 (Japan); Yoshinaga, N [Department of Physics, Saitama University, Saitama City 338-8570 (Japan)


    The negative-parity states in {sup 132}Ba are studied in terms of the pair-truncated shell model. The model reproduces experimental energy levels of the {delta}I = 1 band with the {nu}(h{sup 2}{sub 11/2})x{pi}(h{sub 11/2}g{sub 7/2}) configuration. From analysis of its structure, it is found that two angular momentum vectors representing valence neutrons and protons gradually close as total spin increases.

  6. Dispersive hydrodynamics: Preface (United States)

    Biondini, G.; El, G. A.; Hoefer, M. A.; Miller, P. D.


    This Special Issue on Dispersive Hydrodynamics is dedicated to the memory and work of G.B. Whitham who was one of the pioneers in this field of physical applied mathematics. Some of the papers appearing here are related to work reported on at the workshop "Dispersive Hydrodynamics: The Mathematics of Dispersive Shock Waves and Applications" held in May 2015 at the Banff International Research Station. This Preface provides a broad overview of the field and summaries of the various contributions to the Special Issue, placing them in a unified context.

  7. A general valence asymmetry in similarity: Good is more alike than bad. (United States)

    Koch, Alex; Alves, Hans; Krüger, Tobias; Unkelbach, Christian


    The density hypothesis (Unkelbach, Fiedler, Bayer, Stegmüller, & Danner, 2008) claims a general higher similarity of positive information to other positive information compared with the similarity of negative information to other negative information. This similarity asymmetry might explain valence asymmetries on all levels of cognitive processing. The available empirical evidence for this general valence asymmetry in similarity suffers from a lack of direct tests, low representativeness, and possible confounding variables (e.g., differential valence intensity, frequency, familiarity, or concreteness of positive and negative stimuli). To address these problems, Study 1 first validated the spatial arrangement method (SpAM) as a similarity measure. Using SpAM, Studies 2-6 found the proposed valence asymmetry in large, representative samples of self- and other-generated words (Studies 2a/2b), for words of consensual and idiosyncratic valence (Study 3), for words from 1 and many independent information sources (Study 4), for real-life experiences (Study 5), and for large data sets of verbal (i.e., ∼14,000 words reported by Warriner, Kuperman, & Brysbaert, 2013) and visual information (i.e., ∼1,000 pictures reported in the IAPS; Lang, Bradley, & Cuthbert, 2005; Study 6). Together, these data support a general valence asymmetry in similarity, namely that good is more alike than bad. (PsycINFO Database Record

  8. Black Phosphorus Transistors with Near Band Edge Contact Schottky Barrier (United States)

    Ling, Zhi-Peng; Sakar, Soumya; Mathew, Sinu; Zhu, Jun-Tao; Gopinadhan, K.; Venkatesan, T.; Ang, Kah-Wee


    Black phosphorus (BP) is a new class of 2D material which holds promise for next generation transistor applications owing to its intrinsically superior carrier mobility properties. Among other issues, achieving good ohmic contacts with low source-drain parasitic resistance in BP field-effect transistors (FET) remains a challenge. For the first time, we report a new contact technology that employs the use of high work function nickel (Ni) and thermal anneal to produce a metal alloy that effectively reduces the contact Schottky barrier height (ΦB) in a BP FET. When annealed at 300 °C, the Ni electrode was found to react with the underlying BP crystal and resulted in the formation of nickel-phosphide (Ni2P) alloy. This serves to de-pin the metal Fermi level close to the valence band edge and realizes a record low hole ΦB of merely ~12 meV. The ΦB at the valence band has also been shown to be thickness-dependent, wherein increasing BP multi-layers results in a smaller ΦB due to bandgap energy shrinkage. The integration of hafnium-dioxide high-k gate dielectric additionally enables a significantly improved subthreshold swing (SS ~ 200 mV/dec), surpassing previously reported BP FETs with conventional SiO2 gate dielectric (SS > 1 V/dec).

  9. Iliotibial band friction syndrome. (United States)

    Lavine, Ronald


    Published articles on iliotibial band friction syndrome have been reviewed. These articles cover the epidemiology, etiology, anatomy, pathology, prevention, and treatment of the condition. This article describes (1) the various etiological models that have been proposed to explain iliotibial band friction syndrome; (2) some of the imaging methods, research studies, and clinical experiences that support or call into question these various models; (3) commonly proposed treatment methods for iliotibial band friction syndrome; and (4) the rationale behind these methods and the clinical outcome studies that support their efficacy.

  10. The Optimization of Dispersion Properties of Photonic Crystal Fibers Using a Real-Coded Genetic Algorithm

    Institute of Scientific and Technical Information of China (English)

    YIN Guo-Bing; LI Shu-Guang; LIU Shuo; WANG Xiao-Yan


    @@ A real-coded genetic algorithm (GA) combined with a fully vectorial effective index method (FVEIM) is employed to design structures of photonic crystal fibers (PCFs) with user defined dispersion properties theoretically.The structures of PCFs whose solid cores axe doped GeO with zero-dispersions at 0.7-3.9μm are optimized and the flat dispersion ranges through the R+L+C band and the negative dispersion is -1576.26·nm at 1.55μm.Analyses show that the zero-dispersion wavelength (ZDW) could be one of many ZDWs for the same fiber structure; PCFs couM alter the dispersion to be flattened through the R+L+C band with a single air-hole diameter; and negative dispersion requires high air filling rate at 1.55μm.The method is proved to be elegant for solving this inverse problem.

  11. A direct evidence of allocating yellow luminescence band in undoped GaN by two-wavelength excited photoluminescence

    Energy Technology Data Exchange (ETDEWEB)

    Julkarnain, M., E-mail:, E-mail: [Department of Functional Materials Science, Saitama University, Saitama 338-8570 (Japan); Department of Applied Physics and Electronic Engineering, University of Rajshahi, Rajshahi 6205 (Bangladesh); Fukuda, T.; Kamata, N. [Department of Functional Materials Science, Saitama University, Saitama 338-8570 (Japan); Arakawa, Y. [Institute of Industrial Science, University of Tokyo, Tokyo 153-8505 (Japan)


    The behavior of below-gap luminescence of undoped GaN grown by MOCVD has been studied by the scheme of two-wavelength-excited photoluminescence. The emission intensity of shallow donor to valence band transition (I{sub OX}) increased while intensities of donor-acceptor pair transition and the Yellow Luminescence band (YLB) decreased after the irradiation of a below-gap excitation source of 1.17 eV. The conventional energy schemes and recombination models have been considered to explain our experimental result but only one model in which YLB is the transition of a shallow donor to a deep state placed at ∼1 eV above the valence band maximum satisfies our result. The defect related parameters that give a qualitative insight in the samples have been evaluated by systematically solving the rate equations and fitting the result with the experiment.

  12. Band structure of TiO sub 2 -doped yttria-stabilized zirconia probed by soft-x-ray spectroscopy

    CERN Document Server

    Higuchi, T; Kobayashi, K; Yamaguchi, S; Fukushima, A; Shin, S


    The electronic structure of TiO sub 2 -doped yttria-stabilized zirconia (YSZ) has been studied by soft-X-ray emission spectroscopy (SXES) and X-ray absorption spectroscopy (XAS). The valence band is mainly composed of the O 2p state. The O 1s XAS spectrum exhibits the existence of the Ti 3d unoccupied state under the Zr 4d conduction band. The intensity of the Ti 3d unoccupied state increases with increasing TiO sub 2 concentration. The energy separation between the top of the valence band and the bottom of the Ti 3d unoccupied state is in accord with the energy gap, as expected from dc-polarization and total conductivity measurements. (author)

  13. Dispersion forces in methane

    NARCIS (Netherlands)

    Lekkerkerker, H.N.W.; Coulon, P.; Luyckx, R.


    The coefficients of the R-6 and R-7 terms in the series representation of the dispersion interaction between two methane molecules and between methane and helium, neon and argon are calculated by a variation method.

  14. Diet after gastric banding (United States)

    ... helps people who have a gastric band stay satisfied longer. This includes things like salad with grilled ... ADAM Health Solutions. About MedlinePlus Site Map FAQs Customer Support Get email updates Subscribe to RSS Follow ...

  15. Velocity dispersion of M87 using a population model (United States)

    Angione, R. J.; Junkkarinen, V.; Talbert, F. D.; Brandt, J. C.


    The velocity dispersion of M 87 (NGC 4486) is determined using (1) a single star of class K0 III and (2) two different population models to represent the spectral region of the G-band. Although the models fit the overall spectrum better than the single-star, there is only a small difference in the derived velocity dispersion. This work revises the earlier velocity dispersion result of Brandt and Roosen (1969) down to 350 km/sec, in agreement with Faber and Jackson (1976) and Sargent et al. (1978).

  16. Fickian dispersion is anomalous (United States)

    Cushman, John H.; O'Malley, Dan


    The thesis put forward here is that the occurrence of Fickian dispersion in geophysical settings is a rare event and consequently should be labeled as anomalous. What people classically call anomalous is really the norm. In a Lagrangian setting, a process with mean square displacement which is proportional to time is generally labeled as Fickian dispersion. With a number of counter examples we show why this definition is fraught with difficulty. In a related discussion, we show an infinite second moment does not necessarily imply the process is super dispersive. By employing a rigorous mathematical definition of Fickian dispersion we illustrate why it is so hard to find a Fickian process. We go on to employ a number of renormalization group approaches to classify non-Fickian dispersive behavior. Scaling laws for the probability density function for a dispersive process, the distribution for the first passage times, the mean first passage time, and the finite-size Lyapunov exponent are presented for fixed points of both deterministic and stochastic renormalization group operators. The fixed points of the renormalization group operators are p-self-similar processes. A generalized renormalization group operator is introduced whose fixed points form a set of generalized self-similar processes. Power-law clocks are introduced to examine multi-scaling behavior. Several examples of these ideas are presented and discussed.

  17. HYBASE - HYperspectral BAnd SElection tool

    NARCIS (Netherlands)

    Schwering, P.B.W.; Bekman, H.H.P.T.; Seijen, H.H. van


    Band selection is essential in the design of multispectral sensor systems. This paper describes the TNO hyperspectral band selection tool HYBASE. It calculates the optimum band positions given the number of bands and the width of the spectral bands. HYBASE is used to calculate the minimum number of

  18. Device Physics Analysis of Parasitic Conduction Band Barrier Formation in SiGe HBTs (United States)

    Roenker, K. P.; Alterovitz, S. A.


    This paper presents a physics-based model describing the current-induced formation of a parasitic barrier in the conduction band at the base collector heterojunction in npn SiGe heterojunction bipolar transistors (HBTs). Due to the valence band discontinuity DELTA E(sub v), hole injection into the collector at the onset of base pushout is impeded, which gives rise to formation of a barrier to electron transport which degrades the device's high frequency performance. In this paper, we present results from an analytical model for the height of the barrier calculated from the device's structure as a function of the collector junction bias and collector current density.

  19. Memory effects of sleep, emotional valence, arousal and novelty in children. (United States)

    Vermeulen, Marije C M; van der Heijden, Kristiaan B; Benjamins, Jeroen S; Swaab, Hanna; van Someren, Eus J W


    Effectiveness of memory consolidation is determined by multiple factors, including sleep after learning, emotional valence, arousal and novelty. Few studies investigated how the effect of sleep compares with (and interacts with) these other factors, of which virtually none are in children. The present study did so by repeated assessment of declarative memory in 386 children (45% boys) aged 9-11 years through an online word-pair task. Children were randomly assigned to either a morning or evening learning session of 30 unrelated word-pairs with positive, neutral or negative valenced cues and neutral targets. After immediately assessing baseline recognition, delayed recognition was recorded either 12 or 24 h later, resulting in four different assessment schedules. One week later, the procedure was repeated with exactly the same word-pairs to evaluate whether effects differed for relearning versus original novel learning. Mixed-effect logistic regression models were used to evaluate how the probability of correct recognition was affected by sleep, valence, arousal, novelty and their interactions. Both immediate and delayed recognition were worse for pairs with negatively valenced or less arousing cue words. Relearning improved immediate and delayed word-pair recognition. In contrast to these effects, sleep did not affect recognition, nor did sleep moderate the effects of arousal, valence and novelty. The findings suggest a robust inclination of children to specifically forget the pairing of words to negatively valenced cue words. In agreement with a recent meta-analysis, children seem to depend less on sleep for the consolidation of information than has been reported for adults, irrespective of the emotional valence, arousal and novelty of word-pairs.

  20. Macroscopic optical response and photonic bands

    CERN Document Server

    Perez-Huerta, J S; Mendoza, Bernardo S; Mochan, W Luis


    We develop a formalism for the calculation of the macroscopic dielectric response of composite systems made of particles of one material embedded periodically within a matrix of another material, each of which is characterized by a well defined dielectric function. The nature of these dielectric functions is arbitrary, and could correspond to dielectric or conducting, transparent or opaque, absorptive and dispersive materials. The geometry of the particles and the Bravais lattice of the composite are also arbitrary. Our formalism goes beyond the longwavelenght approximation as it fully incorporates retardation effects. We test our formalism through the study the propagation of electromagnetic waves in 2D photonic crystals made of periodic arrays of cylindrical holes in a dispersionless dielectric host. Our macroscopic theory yields a spatially dispersive macroscopic response which allows the calculation of the full photonic band structure of the system, as well as the characterization of its normal modes, upo...

  1. Broad-band hard X-ray reflectors

    DEFF Research Database (Denmark)

    Joensen, K.D.; Gorenstein, P.; Hoghoj, P.;


    Interest in optics for hard X-ray broad-band application is growing. In this paper, we compare the hard X-ray (20-100 keV) reflectivity obtained with an energy-dispersive reflectometer, of a standard commercial gold thin-film with that of a 600 bilayer W/Si X-ray supermirror. The reflectivity of ...

  2. Labeling of 40 Gbit/s DPSK payload using in-band subcarrier multiplexing

    DEFF Research Database (Denmark)

    Flarup, Thomas; Peucheret, Christophe; Olmos, J. J. Vegas


    The transmission feasibility of a 40 Gbit/s DPSK payload with in-band SCM (subcarrier multiplexing) labeling at 3 GHz subcarrier frequency is experimentally verified over 80 km NZDSF (nonzero dispersion shifted fiber).......The transmission feasibility of a 40 Gbit/s DPSK payload with in-band SCM (subcarrier multiplexing) labeling at 3 GHz subcarrier frequency is experimentally verified over 80 km NZDSF (nonzero dispersion shifted fiber)....

  3. Band structures in Sierpinski triangle fractal porous phononic crystals

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Kai; Liu, Ying, E-mail:; Liang, Tianshu


    In this paper, the band structures in Sierpinski triangle fractal porous phononic crystals (FPPCs) are studied with the aim to clarify the effect of fractal hierarchy on the band structures. Firstly, one kind of FPPCs based on Sierpinski triangle routine is proposed. Then the influence of the porosity on the elastic wave dispersion in Sierpinski triangle FPPCs is investigated. The sensitivity of the band structures to the fractal hierarchy is discussed in detail. The results show that the increase of the hierarchy increases the sensitivity of ABG (Absolute band gap) central frequency to the porosity. But further increase of the fractal hierarchy weakens this sensitivity. On the same hierarchy, wider ABGs could be opened in Sierpinski equilateral triangle FPPC; whilst, a lower ABG could be opened at lower porosity in Sierpinski right-angled isosceles FPPCs. These results will provide a meaningful guidance in tuning band structures in porous phononic crystals by fractal design.

  4. Photonic band gap materials (United States)

    Cassagne, D.

    Photonic band gap materials Photonic band gap materials are periodic dielectric structures that control the propagation of electromagnetic waves. We describe the plane wave method, which allows to calculate the band structures of photonic crystals. By symmetry analysis and a perturbative approach, we predict the appearance of the low energy photonic band gaps of hexagonal structures. We propose new two-dimensional structures called graphite and boron nitride. Using a transfer matrix method, we calculate the transmission of the graphite structure and we show the crucial role of the coupling with external modes. We study the appearance of allowed modes in the photonic band gap by the introduction of localized defects in the periodicity. Finally, we discuss the properties of opals formed by self-organized silica microspheres, which are very promising for the fabrication of three-dimensional photonic crystals. Les matériaux à bandes interdites photoniques sont des structures diélectriques périodiques qui contrôlent la propagation des ondes électromagnétiques. Nous décrivons la méthode des ondes planes qui permet de calculer les structures de bandes des cristaux photoniques. Par une analyse de la symétrie et une approche perturbative, nous précisons les conditions d'existence des bandes interdites de basse énergie. Nous proposons de nouvelles structures bidimensionnelles appelées graphite et nitrure de bore. Grâce à une méthode de matrices de transfert, nous calculons la transmission de la structure graphite et nous mettons en évidence le rôle fondamental du couplage avec les modes extérieurs. Nous étudions l'apparition de modes permis dans la bande interdite grâce à l'introduction de défauts dans la périodicité. Enfin, nous discutons les propriétés des opales constituées de micro-billes de silice auto-organisées, qui sont très prometteuses pour la fabrication de cristaux photoniques tridimensionnels.

  5. Dispersion in nulling interferometry for exoplanet detection: experimental validation

    NARCIS (Netherlands)

    Spronck, J.F.P.; Los, J.W.N.; Pereira, S.F.


    It is well known that dispersion affects the performance of a wide-band nulling interferometer, since it induces wavelength-dependent phase differences between the arms of the interferometer. This property is used to create achromatic phase shift by combining several dielectric plates. In this paper

  6. Compensation and optimization of dispersion in nulling interferometry

    NARCIS (Netherlands)

    Spronck, J.F.P.; Los, J.W.N.; Pereira, S.F.


    The optical properties of materials are wavelength-dependent. This property, called dispersion, affects the performance of a wide-band nulling interferometer by inducing wavelength-dependent phase differences between the arms of the interferometer. In this paper, we analyze the influence of dispersi

  7. Low-Dispersion Fibre Bragg Gratings Written Using the Polarization Control Method

    DEFF Research Database (Denmark)

    Deyerl, Hans Jürgen; Plougmann, Nikolai; Jensen, Jesper Bo Damm;


    We present two fibre Bragg gratings with reduced in-band dispersion for DWDM applications. The gratings were designed by the inverse scattering method and fabricated using the novel polarization control method for UV-writing of advanced gratings.......We present two fibre Bragg gratings with reduced in-band dispersion for DWDM applications. The gratings were designed by the inverse scattering method and fabricated using the novel polarization control method for UV-writing of advanced gratings....

  8. The temporal dynamics of reversal learning: P3 amplitude predicts valence-specific behavioral adjustment. (United States)

    Donaldson, Kayla R; Ait Oumeziane, Belel; Hélie, Sebastien; Foti, Dan


    Adapting behavior to dynamic stimulus-reward contingences is a core feature of reversal learning and a capacity thought to be critical to socio-emotional behavior. Impairment in reversal learning has been linked to multiple psychiatric outcomes, including depression, Parkinson's disorder, and substance abuse. A recent influential study introduced an innovative laboratory reversal-learning paradigm capable of disentangling the roles of feedback valence and expectancy. Here, we sought to use this paradigm in order to examine the time-course of reward and punishment learning using event-related potentials among a large, representative sample (N=101). Three distinct phases of processing were examined: initial feedback evaluation (reward positivity, or RewP), allocation of attention (P3), and sustained processing (late positive potential, or LPP). Results indicate a differential pattern of valence and expectancy across these processing stages: the RewP was uniquely related to valence (i.e., positive vs. negative feedback), the P3 was uniquely associated with expectancy (i.e., unexpected vs. expected feedback), and the LPP was sensitive to both valence and expectancy (i.e., main effects of each, but no interaction). The link between ERP amplitudes and behavioral performance was strongest for the P3, and this association was valence-specific. Overall, these findings highlight the potential utility of the P3 as a neural marker for feedback processing in reversal-based learning and establish a foundation for future research in clinical populations.

  9. Music, Emotion and Time Perception: The influence of subjective emotional valence and arousal?

    Directory of Open Access Journals (Sweden)



    Full Text Available The present study used a temporal bisection task with short (< 2 s and long (> 2 s stimulus durations to investigate the effect on time estimation of several musical parameters associated with emotional changes in affective valence and arousal. In order to manipulate the positive and negative valence of music, Experiments 1 and 2 contrasted the effect of musical structure with pieces played normally and backwards, which were judged to be pleasant and unpleasant, respectively. This effect of valence was combined with a subjective arousal effect by changing the tempo of the musical pieces (fast vs. slow (Experiment 1 or their instrumentation (orchestral vs. piano pieces. The musical pieces were indeed judged more arousing with a fast than with a slow tempo and with an orchestral than with a piano timbre. In Experiment 3, affective valence was also tested by contrasting the effect of tonal (pleasant versus atonal (unpleasant versions of the same musical pieces. The results showed that the effect of tempo in music, associated with a subjective arousal effect, was the major factor that produced time distortions with time being judged longer for fast than for slow tempi. When the tempo was held constant, no significant effect of timbre on the time judgment was found although the orchestral music was judged to be more arousing than the piano music. Nevertheless, emotional valence did modulate the tempo effect on time perception, the pleasant music being judged shorter than the unpleasant music.

  10. Differential Activation of Amygdala Arc Expression By Positive and Negatively Valenced Emotional Learning Conditions

    Directory of Open Access Journals (Sweden)

    Erica eYoung


    Full Text Available Norepinephrine is released in the amygdala following negatively arousing learning conditions. This event initiates a cascade of changes including the transcription of activity-regulated cytoskeleton-associated protein (Arc expression, an early-immediate gene associated with memory encoding. Recent evidence suggests that the valence of emotionally laden encounters may generate lateralized, as opposed to symmetric release of this transmitter in the right or left amygdala. It is currently not clear if valence-induced patterns of selective norepinephrine output across hemispheres are also reproduced in downstream pathways of cellular signaling necessary for memory formation. This question was addressed by determining if Arc expression is differentially distributed across the right and left amygdala following exposure to positively or negatively valenced learning conditions respectively. Male Sprague Dawley rats were randomly assigned to groups exposed to the Homecage only, 5 auditory tones only, or 5 auditory tones paired with footshock (0.35mA during Pavlovian fear conditioning. Western blot analysis revealed that Arc expression in the right amygdala was elevated significantly above that observed in the left amygdala 60 and 90 minutes following fear conditioning. Similarly, subjects exposed to a a negatively valenced outcome consisting of an unexpected reduction in food rewards showed a greater level of Arc expression in only the right, but not left basolateral amygdala. Presenting a positively valenced event involving an unexpected increase in food reward magnitude following bar pressing, resulted in significantly greater Arc expression in the left, but not right basolateral amygdala (p

  11. The effective valence shell Hamiltonian calculations of spin-orbit splittings in small diatomic hydrides. (United States)

    Chang, Ye Won; Sun, Hosung


    Recently, the size extensive, ab initio effective valence shell Hamiltonian method for spin-orbit coupling has been suggested. In essence, this effective Hamiltonian method is equivalent to the quasidegenerate perturbation theory. But the difference lies in transforming the original Hamiltonian into an effective Hamiltonian acting within a relatively small valence in the effective valence shell Hamiltonian method. One advantage of the method is that the spin-orbit coupling energies of all valence states for both the neutral species and its ions are simultaneously determined with a similar accuracy from a single computation of the effective spin-orbit coupling operator. Thus, fine structure splittings are predicted for a number of states of each system for which neither experiment nor theory is available. To assess the accuracy of the effective Hamiltonian method more extensively, test calculations are performed for the spin-orbit splittings in the valence states of small diatomic hydrides and their ions. The calculated spin-orbit splittings are generally in good agreement with experiments and with other ab initio computations.

  12. Verbal instructions targeting valence alter negative conditional stimulus evaluations (but do not affect reinstatement rates). (United States)

    Luck, Camilla C; Lipp, Ottmar V


    Negative conditional stimulus (CS) valence acquired during fear conditioning may enhance fear relapse and is difficult to remove as it extinguishes slowly and does not respond to the instruction that unconditional stimulus (US) presentations will cease. We examined whether instructions targeting CS valence would be more effective. In Experiment 1, an image of one person (CS+) was paired with an aversive US, while another (CS-) was presented alone. After acquisition, participants were given positive information about the CS+ poser and negative information about the CS- poser. Instructions reversed the pattern of differential CS valence present during acquisition and eliminated differential electrodermal responding. In Experiment 2, we compared positive and negative CS revaluation by providing positive/negative information about the CS+ and neutral information about CS-. After positive revaluation, differential valence was removed and differential electrodermal responding remained intact. After negative revaluation, differential valence was strengthened and differential electrodermal responding was eliminated. Unexpectedly, the instructions did not affect the reinstatement of differential electrodermal responding.

  13. Rare beryllium icosahedra in the intermediate valence compound CeBe13. (United States)

    Wilson, Zakiya S; Macaluso, Robin T; Bauer, E D; Smith, J L; Thompson, J D; Fisk, Z; Stanley, George G; Chan, Julia Y


    Single-crystal X-ray diffraction experiments show that the Be atoms in CeBe13 form a Be12 icosahedra, which is a very unusual structural feature due, in part, to the remarkably low valence electron count of Be. Magnetization studies show that CeBe13 displays intermediate valence behavior, in which valence fluctuations between the Ce 4f0 and 4f1 states give rise to enhanced electronic specific heat and magnetic susceptibility. Calculations using ab initio theory were used to determine the electronic structure and bonding and to give insight into the relationship between the crystal structure, the bonding, and the intermediate valence behavior of CeBe13. The hybridization between the localized f electrons and the conduction electrons is responsible for the large values of the electronic specific heat coefficient (gamma approximately 100 mJ/mol K2) and magnetic susceptibility (chi approximately 1 x 10-3 emu/mol), which is in marked contrast to those of ordinary metals that have gamma approximately 1 mJ/mol K2 and chi approximately 1 x 10-5 emu/mol values. The magnetic susceptibility, chi = M/H versus T, of a single crystal of CeBe13 exhibits a broad maximum at Tmax approximately 130 K and is typical of intermediate valence systems with an unusually large energy scale (Kondo), TK approximately 500 K.

  14. The influence of valence and arousal on reasoning: Affective priming in the semantic verification task

    Directory of Open Access Journals (Sweden)

    Orlić Ana


    Full Text Available The aim of the present study was to examine the effects of affective valence and arousal on the reasoning process. Reasoning was measured using a semantic verification task and the influence of valence and arousal was tracked using the affective priming paradigm. Primes were photographs varied on two dimensions - emotional valence (positive, neutral, negative and arousal (high, low. Forty-nine psychology students participated in the experiment. Results showed that reaction time needed for semantic verification was significantly faster for positive-high arousing in comparison to positive-low arousing condition and for neutral high arousing in comparison to neutral-low arousing condition, but there were no significant differences in negative low and high arousing conditions. Also, significant differences were found among all three valences in high arousing conditions and there were no such differences in low arousing conditions. These results reveal the importance of both arousal and valence in the research on the influence of emotions on the reasoning process. [Projekat Ministarstva nauke Republike Srbije, br. 179033

  15. Quasiparticle band structure of antiferromagnetic Eu Te

    Energy Technology Data Exchange (ETDEWEB)

    Mathi Jaya, S.; Nolting, W. [Humboldt-Universitaet zu Berlin, Institut fuer Physik, Lehrstuhl Festkoerpertheorie, Invalidenstrasse 110, D-10115 Berlin (Germany)


    The temperature-dependent electronic quasiparticle spectrum of the antiferromagnetic semiconductor Eu Te is derived by use of a combination of a many-body model procedure with a tight-binding-'linear muffin tin orbital' (TB - LMTO) band structure calculation. The central part is the d-f model for a single band electron ('test electron') being exchange coupled to the anti ferromagnetically ordered localized moments of the Eu ions. The single-electron Bloch energies of the d-f model are taken from a TB-LMTO calculation for paramagnetic Eu Te. The d-f model is evaluated by a recently proposed moment conserving Green function technique to get the temperature-dependent sublattice-quasiparticle band structure (S-QBS) and sublattice-quasiparticle density of states (S-QDOS) of the unoccupied 5 d-6 s energy bands. Unconventional correlation effects and the appearance of characteristic quasiparticles ('magnetic polarons') are worked out in detail. The temperature dependence of the S-QDOS and S-QBS is mainly provoked by the spectral weights of the energy dispersions. Minority- and majority-spin spectra coincide for all temperatures but with different densities of states. Upon cooling from T{sub N} to T = 0 K the lower conduction band edge exhibits a small blue shift of -0.025 eV in accordance with the experiment. Quasiparticle damping manifesting itself in a temperature-dependent broadening of the spectral density peaks arises from spin exchange processes between (5 d-6 s) conduction band electrons and localized 4 f moments. (author)

  16. Distribution Free Prediction Bands

    CERN Document Server

    Lei, Jing


    We study distribution free, nonparametric prediction bands with a special focus on their finite sample behavior. First we investigate and develop different notions of finite sample coverage guarantees. Then we give a new prediction band estimator by combining the idea of "conformal prediction" (Vovk et al. 2009) with nonparametric conditional density estimation. The proposed estimator, called COPS (Conformal Optimized Prediction Set), always has finite sample guarantee in a stronger sense than the original conformal prediction estimator. Under regularity conditions the estimator converges to an oracle band at a minimax optimal rate. A fast approximation algorithm and a data driven method for selecting the bandwidth are developed. The method is illustrated first in simulated data. Then, an application shows that the proposed method gives desirable prediction intervals in an automatic way, as compared to the classical linear regression modeling.

  17. Plasmonic band gap cavities on biharmonic gratings (United States)

    Kocabas, Askin; Seckin Senlik, S.; Aydinli, Atilla


    In this paper, we have experimentally demonstrated the formation of plasmonic band gap cavities in infrared and visible wavelength range. The cavity structure is based on a biharmonic metallic grating with selective high dielectric loading. A uniform metallic grating structure enables strong surface plasmon polariton (SPP) excitation and a superimposed second harmonic component forms a band gap for the propagating SPPs. We show that a high dielectric superstructure can dramatically perturb the optical properties of SPPs and enables the control of the plasmonic band gap structure. Selective patterning of the high index superstructure results in an index contrast in and outside the patterned region that forms a cavity. This allows us to excite the SPPs that localize inside the cavity at specific wavelengths, satisfying the cavity resonance condition. Experimentally, we observe the formation of a localized state in the band gap and measure the dispersion diagram. Quality factors as high as 37 have been observed in the infrared wavelength. The simplicity of the fabrication and the method of testing make this approach attractive for applications requiring localization of propagating SPPs.

  18. Banded ion morphology - Main and recovery storm phases (United States)

    Frahm, R. A.; Reiff, P. H.; Winningham, J. D.; Burch, J. L.


    The occurrence of bands in ion spectra obtained with the high-altitude and low-altitude plasma instruments on DE-1 and DE-2, respectively, during main and recovery storm phases from the period September 1981 - January 1982 is analyzed statistically. Typical spectra are shown; diagrams and graphs of storm morphology are provided; and two theoretical models (one based on time-of-flight effects and another based on convective dispersion) are discussed. It is found that bands occur more often in the main phase than in the recovery phase, and more often and at higher latitudes in the evening than before noon. From the stability of the bands and the dependence of energy on latitude it is inferred that convective dispersion plays a more important role than time-of-flight effects in the motion of heavy ions in the magnetosphere.

  19. Coping with power dispersion?

    DEFF Research Database (Denmark)


    The last decades have witnessed a significant shift in policy competences away from central governments in Europe. The reallocation of competences spans over three dimensions: upwards; sideways; and downwards. This collection takes the dispersion of powers as a starting point and seeks to assess...... how the actors involved cope with the new configurations. In this introduction, we discuss the conceptualization of power dispersion and highlight the ways in which the contributions add to this research agenda. We then outline some general conclusions and end by indicating future avenues of research...

  20. Ultra wide band antennas

    CERN Document Server

    Begaud, Xavier


    Ultra Wide Band Technology (UWB) has reached a level of maturity that allows us to offer wireless links with either high or low data rates. These wireless links are frequently associated with a location capability for which ultimate accuracy varies with the inverse of the frequency bandwidth. Using time or frequency domain waveforms, they are currently the subject of international standards facilitating their commercial implementation. Drawing up a complete state of the art, Ultra Wide Band Antennas is aimed at students, engineers and researchers and presents a summary of internationally recog

  1. Experimental determination of excitonic band structures of single-walled carbon nanotubes using circular dichroism spectra (United States)

    Wei, Xiaojun; Tanaka, Takeshi; Yomogida, Yohei; Sato, Naomichi; Saito, Riichiro; Kataura, Hiromichi


    Experimental band structure analyses of single-walled carbon nanotubes have not yet been reported, to the best of our knowledge, except for a limited number of reports using scanning tunnelling spectroscopy. Here we demonstrate the experimental determination of the excitonic band structures of single-chirality single-walled carbon nanotubes using their circular dichroism spectra. In this analysis, we use gel column chromatography combining overloading selective adsorption with stepwise elution to separate 12 different single-chirality enantiomers. Our samples show higher circular dichroism intensities than the highest values reported in previous works, indicating their high enantiomeric purity. Excitonic band structure analysis is performed by assigning all observed Eii and Eij optical transitions in the circular dichroism spectra. The results reproduce the asymmetric structures of the valence and conduction bands predicted by density functional theory. Finally, we demonstrate that an extended empirical formula can estimate Eij optical transition energies for any (n,m) species.

  2. The scaling of the effective band gaps in indium-arsenide quantum dots and wires. (United States)

    Wang, Fudong; Yu, Heng; Jeong, Sohee; Pietryga, Jeffrey M; Hollingsworth, Jennifer A; Gibbons, Patrick C; Buhro, William E


    Colloidal InAs quantum wires having diameters in the range of 5-57 nm and narrow diameter distributions are grown from Bi nanoparticles by the solution-liquid-solid (SLS) mechanism. The diameter dependence of the effective band gaps (DeltaE(g)s) in the wires is determined from photoluminescence spectra and compared to the experimental results for InAs quantum dots and rods and to the predictions of various theoretical models. The DeltaE(g) values for InAs quantum dots and wires are found to scale linearly with inverse diameter (d(-1)), whereas the simplest confinement models predict that DeltaE(g) should scale with inverse-square diameter (d(-2)). The difference in the observed and predicted scaling dimension is attributed to conduction-band nonparabolicity induced by strong valence-band-conduction-band coupling in the narrow-gap InAs semiconductor.

  3. TiO2 Band Restructuring by B and P Dopants. (United States)

    Li, Lei; Meng, Fanling; Hu, Xiaoying; Qiao, Liang; Sun, Chang Q; Tian, Hongwei; Zheng, Weitao


    An examination of the effect of B- and P-doping and codoping on the electronic structure of anatase TiO2 by performing density functional theory calculations revealed the following: (i) B- or P-doping effects are similar to atomic undercoordination effects on local bond relaxation and core electron entrapment; (ii) the locally entrapped charge adds impurity levels within the band gap that could enhance the utilization of TiO2 to absorb visible light and prolong the carrier lifetime; (iii) the core electron entrapment polarizes nonbonding electrons in the upper edges of the valence and conduction bands, which reduces not only the work function but also the band gap; and (iv) work function reduction enhances the reactivity of the carriers and band gap reduction promotes visible-light absorption. These observations may shed light on effective catalyst design and synthesis.

  4. Dispersion Synthesis with Multi-Ordered Metatronic Filters

    CERN Document Server

    Li, Yue; Engheta, Nader


    We propose the synthesis of frequency dispersion of layered structures based on the design of multi-ordered optical filters using nanocircuit concepts. Following the well known insertion loss method commonly employed in the design of electronic and microwave filters, here we theoretically show how we can tailor optical dispersion as we carry out the design of several low-pass, high-pass, band-pass and band-stop filters of different order with a (maximally flat) Butterworth response. We numerically demonstrate that these filters can be designed by combining metasurfaces made of one or two materials acting as optical lumped elements, and, hence, leading to simple, easy to apply, design rules. The theoretical results based on this circuital approach are validated with full-wave numerical simulations. The results presented here can be extended to virtually any frequency dispersion synthesis, filter design procedure and/or functionality, thus opening up exciting possibilities in the design of composite materials w...

  5. A Soft 3D Acoustic Metafluid with Dual-Band Negative Refractive Index. (United States)

    Raffy, Simon; Mascaro, Benoit; Brunet, Thomas; Mondain-Monval, Olivier; Leng, Jacques


    Spherical silica xerogels are efficient acoustic Mie resonators. When these sub-wavelength inclusions are dispersed in a matrix, the final metafluid may display a negative acoustic refractive index upon a set of precise constraints concerning material properties, concentration, size, and dispersity of the inclusions. Because xerogels may sustain both pressure and shear waves, several bands with negative index can be tailored.

  6. Band description of materials with localizing orbitals

    Energy Technology Data Exchange (ETDEWEB)

    Koelling, D.D.


    Density functional theory is a form of many-body theory which maps the problem onto an equivalent single particle-like system by limiting to the ground state (or some limited ensemble). So it should be surprising that this ground state theory could have any relevance whatsoever to the excitation properties of a material - and yet it does when used carefully. However, the most interesting materials involve active orbitals which are at least partially localized in space and this has profound effects both on the ground state and the excitation spectrum. My long term interest is in Ce and actinide compounds such that the popular concerns are mixed valence, heavy fermions, and the various forms of magnetic transitions. Band structure calculations can give a great deal of information concerning the mechanisms and degree of the localization as shown by examples using the Ce and U Ll/sub 2/ structured materials and the Ce cubic Laves phase materials. There are some difficulties due to an incomplete knowledge of the functionals involved which causes an underestimate of the local character. This is illustrated and discussed.

  7. Detailed balance limit efficiency of silicon intermediate band solar cells

    Institute of Scientific and Technical Information of China (English)

    Cao Quan; Ma Zhi-Hua; Xue Chun-Lai; Zuo Yu-Hua; Wang Qi-Ming


    The detailed balance method is used to study the potential of the intermediate band solar cell (IBSC),which can improve the efficiency of the Si-based solar cell with a bandgap between 1.1 eV to 1.7 eV. It shows that a crystalline silicon solar cell with an intermediate band located at 0.36 eV below the conduction band or above the valence band can reach a limiting efficiency of 54% at the maximum light concentration,improving greatly than 40.7% of the Shockley-Queisser limit for the single junction Si solar cell. The simulation also shows that the limiting efficiency of the siliconbased solar cell increases as the bandgap increases from 1.1 eV to 1.7 eV,and the amorphous Si solar cell with a bandgap of 1.7 eV exhibits a radiative limiting efficiency of 62.47%,having a better potential.

  8. Band Gap Narrowing and Widening of ZnO Nanostructures and Doped Materials. (United States)

    Kamarulzaman, Norlida; Kasim, Muhd Firdaus; Rusdi, Roshidah


    Band gap change in doped ZnO is an observed phenomenon that is very interesting from the fundamental point of view. This work is focused on the preparation of pure and single phase nanostructured ZnO and Cu as well as Mn-doped ZnO for the purpose of understanding the mechanisms of band gap narrowing in the materials. ZnO, Zn0.99Cu0.01O and Zn0.99Mn0.01O materials were prepared using a wet chemistry method, and X-ray diffraction (XRD) results showed that all samples were pure and single phase. UV-visible spectroscopy showed that materials in the nanostructured state exhibit band gap widening with respect to their micron state while for the doped compounds exhibited band gap narrowing both in the nano and micron states with respect to the pure ZnO materials. The degree of band gap change was dependent on the doped elements and crystallite size. X-ray photoelectron spectroscopy (XPS) revealed that there were shifts in the valence bands. From both UV-visible and XPS spectroscopy, it was found that the mechanism for band gap narrowing was due to the shifting of the valance band maximum and conduction band minimum of the materials. The mechanisms were different for different samples depending on the type of dopant and dimensional length scales of the crystallites.

  9. Mixed valency and site-preference chemistry for cerium and its compounds: A predictive density-functional theory study

    Energy Technology Data Exchange (ETDEWEB)

    Alam, Aftab [Ames Laboratory; Johnson, Duane D. [Ames Laboratory


    Cerium and its technologically relevant compounds are examples of anomalous mixed valency, originating from two competing oxidation states—itinerant Ce4+ and localized Ce3+. Under applied stress, anomalous transitions are observed but not well understood. Here we treat mixed valency as an “alloy” problem involving two valences with competing and numerous site-occupancy configurations. We use density-functional theory with Hubbard U (i.e., DFT+U) to evaluate the effective valence and predict properties, including controlling the valence by pseudoternary alloying. For Ce and its compounds, such as (Ce,La)2(Fe,Co)14B permanent magnets, we find a stable mixed-valent α state near the spectroscopic value of νs=3.53. Ce valency in compounds depends on its steric volume and local chemistry. For La doping, Ce valency shifts towards γ-like Ce3+, as expected from steric volume; for Co doping, valency depends on local Ce-site chemistry and steric volume. Our approach captures the key origins of anomalous valency and site-preference chemistry in complex compounds.

  10. Reactivity of seventeen- and nineteen-valence electron complexes in organometallic chemistry (United States)

    Stiegman, Albert E.; Tyler, David R.


    A guideline to the reactivity of 17- and 19-valence electron species in organometallic chemistry is proposed which the authors believe will supersede all others. The thesis holds that the reactions of 17-electron metal radicals are associatively activated with reactions proceeding through a 19-valence electron species. The disparate reaction chemistry of the 17-electron metal radicals are unified in terms of this associative reaction pathway, and the intermediacy of 19-valence electron complexes in producing the observed products is discussed. It is suggested that related associatively activated pathways need to be considered in some reactions that are thought to occur by more conventional routes involving 16- and 18-electron intermediates. The basic reaction chemistry and electronic structures of these species are briefly discussed.

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

    DEFF Research Database (Denmark)

    McMurry, H. L.; Hansen, Flemming Yssing


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

  12. Emotion perception and functional outcome in schizophrenia: the importance of negative valence and fear. (United States)

    Brittain, Philip J; Ffytche, Dominic H; Surguladze, Simon A


    A substantial body of work has demonstrated that persons with schizophrenia have a deficit in the perception of emotional stimuli. More recently this deficit has been linked to poor functional outcomes (FO) in this group. The current research investigated the perception of emotional stimuli in a group of 64 schizophrenia patients and 65 matched healthy controls. In the patient group, across two different emotion perception tasks and a social perception task, small deficits were found in the perception of negative, positive and neutrally valenced stimuli. Only the ability to perceive negative and neutrally valenced stimuli significantly correlated with a set of FO measures in the patients, with one task indicating these associations were strongest for the perception of fear. Subsequent regression modelling, controlling for the effects of symptomatology, demonstrated that for each of the three tasks, the measure of negative valence perception accounted for a similar but small amount (4%) of the variance seen in the functional status of the patients.

  13. fK /f{pi} in Full QCD with Domain Wall Valence Quarks

    Energy Technology Data Exchange (ETDEWEB)

    Silas Beane; Paulo Bedaque; Konstantinos Orginos; Martin Savage


    We compute the ratio of pseudoscalar decay constants f{sub K}/f{sub {pi}} using domain-wall valence quarks and rooted improved Kogut-Susskind sea quarks. By employing continuum chiral perturbation theory, we extract the Gasser-Leutwyler low-energy constant L{sub 5}, and extrapolate f{sub K}/f{sub {pi}} to the physical point. We find: f{sub K}/f{sub {pi}} = 1.218 {+-} 0.002{sub -0.024}{sup +0.011} where the first error is statistical and the second error is an estimate of the systematic due to chiral extrapolation and fitting procedures. This value agrees within the uncertainties with the determination by the MILC collaboration, calculated using Kogut-Susskind valence quarks, indicating that systematic errors arising from the choice of lattice valence quark are small.

  14. Valence of self-cognitions: the positivity of individual self-statements. (United States)

    Bromgard, Gregg D; Trafimow, David; Bromgard, Irina K


    Based on D. Trafimow, H. C. Triandis, and S. Goto's (1991) research on the distinction between the private, collective, and relational selves, the present authors explored the valence of each self. The authors administered to participants either a private self-prime, a collective self-prime, or a relational self-prime and then asked them to write 20 self-statements. The authors coded the statements for valence (positive, neutral, or negative) and self-statement type (individual, collective, or relational). The results indicated that the valence of individual self-statements were most positive when the collective self or the relational self was primed, indicating the possibility that positive illusions were exaggerated most in the context of other people.

  15. Children's spontaneous counterfactuals: The roles of valence, expectancy, and cognitive flexibility. (United States)

    Guajardo, Nicole R; McNally, Lena F; Wright, Amanda


    The current set of studies examined whether 8- to 11-year-olds generate counterfactuals spontaneously and whether outcome valence and outcome expectancy affect counterfactual reasoning within this age group. The role of cognitive flexibility in such reasoning also was explored. In Study 1, relatively few children spontaneously generated counterfactuals, yet both outcome expectancy and outcome valence influenced counterfactual reasoning. In Study 2, the majority of children generated counterfactuals without an explicit prompt and outcome valence influenced reasoning. Cognitive flexibility accounted for unique variance in counterfactual reasoning. The findings suggest that in middle childhood children spontaneously engage in counterfactual reasoning and that some of the same factors influence counterfactual reasoning in childhood as in adulthood.

  16. The effects of age and emotional valence on recognition memory: an ex-Gaussian components analysis. (United States)

    Moret-Tatay, Carmen; Moreno-Cid, Amparo; Argimon, Irani Iracema de Lima; Quarti Irigaray, Tatiana; Szczerbinski, Marcin; Murphy, Mike; Vázquez-Martínez, Andrea; Vázquez-Molina, Joan; Sáiz-Mauleón, Begoña; Navarro-Pardo, Esperanza; Fernández de Córdoba Castellá, Pedro


    The aim of this work was to study the effects of valence and age on visual image recognition memory. The International Affective Picture System (IAPS) battery was used, and response time data were analyzed using analysis of variance, as well as an ex-Gaussian fit method. Older participants were slower and more variable in their reaction times. Response times were longer for negative valence pictures, however this was statistically significant only for young participants. This suggests that negative emotional valence has a strong effect on recognition memory in young but not in old participants. The τ parameter, often related to attention in the literature, was smaller for young than old participants in an ex-Gaussian fit. Differences on the τ parameter might suggest poorer attentional performance in old participants.

  17. Reversing Stimulus Timing in Visual Conditioning Leads to Memories with Opposite Valence in Drosophila.

    Directory of Open Access Journals (Sweden)

    Katrin Vogt

    Full Text Available Animals need to associate different environmental stimuli with each other regardless of whether they temporally overlap or not. Drosophila melanogaster displays olfactory trace conditioning, where an odor is followed by electric shock reinforcement after a temporal gap, leading to conditioned odor avoidance. Reversing the stimulus timing in olfactory conditioning results in the reversal of memory valence such that an odor that follows shock is later on approached (i.e. relief conditioning. Here, we explored the effects of stimulus timing on memory in another sensory modality, using a visual conditioning paradigm. We found that flies form visual memories of opposite valence depending on stimulus timing and can associate a visual stimulus with reinforcement despite being presented with a temporal gap. These results suggest that associative memories with non-overlapping stimuli and the effect of stimulus timing on memory valence are shared across sensory modalities.

  18. Experimental and calculated momentum densities for the complete valence orbitals of the antimicrobial agent diacetyl

    Institute of Scientific and Technical Information of China (English)

    Su Guo-Lin; Ren Xue-Guang; Zhang Shu-Feng; Ning Chuan-Gang; Zhou Hui; Li Bin; Li Gui-Qin; Deng Jing-Kang


    The first electronic structural study of the complete valence shell binding energy spectra of the antimicrobial agent diacetyl, encompassing both the outer and inner valence regions, is reported. The binding energy spectra as well as the individual orbital momentum profiles have been measured by using a high resolution (e, 2e) electron momentum spectrometer (EMS) at an impact energy of 1200eV plus the binding energy, and using symmetric noncoplanar kinematics.The experimental orbital electron momentum profiles are compared with self-consistent field (SCF) theoretical profiles calculated using the Hartree-Fock approximation and Density Functional theory predictions in the target Kohn-Sham approximation which includes some treatment of correlation via the exchange and correlation potentials with a range of basis sets. The pole strengths of the main ionization peaks from the inner valence orbitals are estimated.

  19. Analytical Solution and Numerical Simulation of Real-Time Dispersion Monitoring Using Tone Subcarrier

    Institute of Scientific and Technical Information of China (English)

    HUANG He; CHEN Fushen; JIANG Yi


    A method for online dispersion monitoring by adding a single in-band subcarrier tone is introduced. According to the theoretical analysis, the dispersion monitor and measurement range are determined by the specific frequency of the subcarrier tone. By using simulation tools, figures about relationship between power of subcarrier tone and transmission distance in ideal condition are shown.

  20. The dispersive properties of a dielectricrod loaded waveguide immersed in a magnetized annular plasma

    Institute of Scientific and Technical Information of China (English)

    Li Wei; Gong Ma-Li; Wei Yan-Yu; Xie Hong-Quan


    @@ Propagation properties of electromagnetic waves in a dielectric-rod waveguide immersed in a magnetized annular plasma are presented in this paper. The dispersion relations are derived and calculated. The results show that the dielectric-rod loading can make the structure less dispersive and the transmission frequency-band broadened.

  1. Dispersion engineering of photonic crystal waveguides with ring-shaped holes. (United States)

    Säynätjoki, A; Mulot, M; Ahopelto, J; Lipsanen, H


    The geometry of photonic crystal waveguides with ring-shaped holes is optimized to minimize dispersion in the slow light regime. We found geometries with a nearly constant group index in excess of 20 over a wavelength range of 8 nm. The origin of the low dispersion is related to the widening of the propagating mode close to the lower band gap edge.

  2. Colloquium: Topological band theory (United States)

    Bansil, A.; Lin, Hsin; Das, Tanmoy


    The first-principles band theory paradigm has been a key player not only in the process of discovering new classes of topologically interesting materials, but also for identifying salient characteristics of topological states, enabling direct and sharpened confrontation between theory and experiment. This review begins by discussing underpinnings of the topological band theory, which involve a layer of analysis and interpretation for assessing topological properties of band structures beyond the standard band theory construct. Methods for evaluating topological invariants are delineated, including crystals without inversion symmetry and interacting systems. The extent to which theoretically predicted properties and protections of topological states have been verified experimentally is discussed, including work on topological crystalline insulators, disorder and interaction driven topological insulators (TIs), topological superconductors, Weyl semimetal phases, and topological phase transitions. Successful strategies for new materials discovery process are outlined. A comprehensive survey of currently predicted 2D and 3D topological materials is provided. This includes binary, ternary, and quaternary compounds, transition metal and f -electron materials, Weyl and 3D Dirac semimetals, complex oxides, organometallics, skutterudites, and antiperovskites. Also included is the emerging area of 2D atomically thin films beyond graphene of various elements and their alloys, functional thin films, multilayer systems, and ultrathin films of 3D TIs, all of which hold exciting promise of wide-ranging applications. This Colloquium concludes by giving a perspective on research directions where further work will broadly benefit the topological materials field.

  3. Exceptionally large banded spherulites (United States)

    Lagasse, R. R.


    This article concerns the crystallization of maleic anhydride from a blend containing 2 wt% of poly(acrylonitrile). High speed photography and temperature measurements during the crystallization as well as X-ray diffraction from the blend after crystallization are consistent with a banded spherulitic morphology.

  4. Analysis of valence XPS and AES of (PP, P4VP, PVME, PPS, PTFE) polymers by DFT calculations using the model molecules (United States)

    Endo, Kazunaka; Shimada, Shingo; Kato, Nobuhiko; Ida, Tomonori


    We simulated valence X-ray photoelectron spectra (VXPS) of five [(CH2CH(CH3))n {poly(propyrene) PP}, ((CH2CH(C5NH4))n {poly(4-vinyl-pyridine) P4VP}, (CH2CHO(CH3))n {poly(vinyl methyl ether) PVME}, (C6H4S)n {poly(phenylene) sulphide PPS}, (CF2CF2)n {poly(tetrafluoroethylene) PTFE}] polymers by density-functional theory (DFT) calculations using the model oligomers. The spectra reflect the differences in the chemical structures between each polymer, since the peak intensities of valence band spectra are seen to be due to photo-ionization cross-section of (C, N, O, S, F) atoms by considering the orbital energies and cross-section values of the polymer models, individually. In the Auger electron spectra (AES) simulations, theoretical kinetic energies of the AES are obtained with our modified calculation method. The modified kinetic energies correspond to two final-state holes at the ground state and at the transition-state in DFT calculations, respectively. Experimental peaks of (C, N, O)- KVV, and S L2,3VV AES for each polymer are discussed in detail by our modified calculation method.


    Directory of Open Access Journals (Sweden)

    P. Jithu


    Full Text Available The WLAN and Bluetooth applications become popular in mobile devices, integrating GSM and ISM bands operation in one compact antenna, can reduce the size of mobile devices. Recently, lot many investigations are carried out in designing a dual band antennas with operating frequencies in GSM band and in ISM band for mobile devices. Printed monopoles are under this investigation. In this paper, dual-band printed monopoles are presented to operate at GSM band i.e. 900 MHz and ISM band i.e. 2.4 GHz. We intend to observe the antenna characteristics on the network analyzer and verify the theoretical results with the practical ones.

  6. High-Resolution Conversion Electron Spectroscopy of Valence Electron Configurations (CESVEC) in Solids

    CERN Multimedia


    First measurements with the Zurich $\\beta$-spectrometer on sources from ISOLDE have demonstrated that high resolution spectroscopy of conversion electrons from valence shells is feasible.\\\\ \\\\ This makes possible a novel type of electron spectroscopy (CESVEC) on valence-electron configurations of tracer elements in solids. Thus the density of occupied electron states of impurities in solids has been measured for the first time. Such data constitute a stringent test of state-of-the-art calculations of impurity properties. Based on these results, we are conducting a systematic investigation of impurities in group IV and III-V semiconductors.

  7. Valence photoelectron spectra of alkali bromides calculated within the propagator theory

    DEFF Research Database (Denmark)

    Karpenko, Alexander; Iablonskyi, Denys; Aksela, Helena


    The valence ionization spectra covering the binding energy range 0-45 eV of alkali bromide XBr (X = Li, Na, K, Rb) vapors are studied within the framework of the propagator theory. Relativistic Algebraic Diagrammatic Construction calculations have been carried out in order to investigate photoion......The valence ionization spectra covering the binding energy range 0-45 eV of alkali bromide XBr (X = Li, Na, K, Rb) vapors are studied within the framework of the propagator theory. Relativistic Algebraic Diagrammatic Construction calculations have been carried out in order to investigate...

  8. Generalized oscillator strengths for some higher valence-shell excitations of krypton atom

    Institute of Scientific and Technical Information of China (English)


    The valence-shell excitations of krypton atom have been investigated by fast electron impact with an angle-resolved electron-energy-loss spectrometer. The generalized oscillator strengths for some higher mixed valence-shell excitations in 4d, 4f, 5p, 5d, 6s, 6p, 7s ← 4p of krypton atom have been determined. Their profiles are discussed, and the generalized oscillator strengths for the electric monopole and quadrupole excitations in 5p ← 4p are compared with the calculations of Amusia et al. (Phys. Rev. A 67 022703 (2003)). The differences between the experimental results and theoretical calculations show that more studies are needed.


    Institute of Scientific and Technical Information of China (English)

    X.B. Li; Y.Q. Xie; Y.Z. Nie; H.J. Peng; H.J. Tao; F.X. Yu


    On the basis of energy and shape method for the determination of the valence bond (VB) structures of crystal, the valence bond structure of titanium is redetermined at room temperature and calculated in the whole temperature range of 0-1943K. The outer shell electronic distribution of Ti is ec2.9907 .(sc0.4980 + dc2.4927) ef1.0093 in crystal. The temperature dependences of the VB structures of hcp and bcc phases are the same. The VB structures of hcp and bcc phases monotonically increase or decrease with the increase in temperature, but show discontinuous changes at the phase-transformation temperature 1155K.

  10. Time-resolved imaging of purely valence-electron dynamics during a chemical reaction

    DEFF Research Database (Denmark)

    Hockett, Paul; Bisgaard, Christer Z.; Clarkin, Owen J.


    Chemical reactions are manifestations of the dynamics of molecular valence electrons and their couplings to atomic motions. Emerging methods in attosecond science can probe purely electronic dynamics in atomic and molecular systems(1-6). By contrast, time-resolved structural-dynamics methods......,17): in both cases, this sensitivity derives from the ionization-matrix element(18,19). Here we demonstrate a time-resolved molecular-frame photoelectron-angular-distribution (TRMFPAD) method for imaging the purely valence-electron dynamics during a chemical reaction. Specifically, the TRMFPADs measured during...

  11. Slow light and band gaps in metallodielectric cylinder arrays. (United States)

    Shainline, Jeffrey M; Xu, Jimmy


    We consider two-dimensional three-component photonic crystals wherein one component is modeled as a drude-dispersive metal. It is found that the dispersion relation of light in this environment depends critically on the configuration of the metallic and dielectric components. In particular, for the case of an incident electromagnetic wave with electric field vector parallel to the axis of the cylinders it is shown that the presence of dielectric shells covering the metallic cylinders leads to a closing of the structural band gap with increased filling factor, as would be expected for a purely dielectric photonic crystal. For the same polarization, the photonic band structure of an array of metallic shell cylinders with dielectric cores do not show the closing of the structural band gap with increased filling factor of the metallic component. In this geometry, the photonic band structure contains bands with very small values of group velocity with some bands having a maximum of group velocity as small as .05c.

  12. Robust flat bands in R Co5 (R = rare earth) compounds (United States)

    Ochi, Masayuki; Arita, Ryotaro; Matsumoto, Munehisa; Kino, Hiori; Miyake, Takashi


    The mechanism to realize the peculiar flat bands generally existing in R Co5 (R = rare earth) compounds is clarified by analyzing the first-principles band structures and the tight-binding model. These flat bands are constructed from the localized eigenstates, the existence of which is guaranteed by the destructive interference of the intersite hopping among the Co -3 d states at the kagome sites and those between the kagome and honeycomb sites. Their relative positions to other bands can be controlled by varying the lattice parameters keeping their dispersion almost flat, which suggests the possibility of flat-band engineering.

  13. Observation of flat band for terahertz coupled plasmon in metallic kagom\\'e lattice

    CERN Document Server

    Nakata, Yosuke; Nakanishi, Toshihiro; Kitano, Masao


    We study the dispersion relation of a metamaterial composed of metallic discs and bars arranged to have kagom\\'{e} symmetry and find that a plasmonic flat band is formed by the topological nature of the kagom\\'{e} lattice. To confirm the flat band formation, we fabricate the metamaterial and make transmission measurements in the terahertz regime. Two bands formed by transmission minima that depend on the polarization of the incident terahertz beams are observed. One of the bands corresponds to the flat band as confirmed by the fact that the resonant frequency is almost independent of the incident angle.

  14. Bright broadband coherent fiber sources emitting strongly blue-shifted resonant dispersive wave pulses

    DEFF Research Database (Denmark)

    Tu, Haohua; Lægsgaard, Jesper; Zhang, Rui;


    We predict and realize the targeted wavelength conversion from the 1550-nm band of a fs Er:fiber laser to an isolated band inside 370-850 nm, corresponding to a blue-shift of 700-1180 nm. The conversion utilizes resonant dispersive wave generation in widely available optical fibers with good...

  15. Nonlinear lattice relaxation of photogenerated charge-transfer excitation in halogen-bridged mixed-valence metal complexes. II. Polaron channel (United States)

    Mishima, A.; Nasu, K.


    The one-dimensional extended Peierls-Hubbard model with half-filled-band electrons is studied in order to clarify the lattice relaxation path of the photogenerated charge-transfer excitation in halogen-bridged mixed-valence metal complexes. The ground and excited states are calculated within mean-field theory for electrons and the adiabatic approximation for phonons. It is concluded that the main origin of the photoinduced absorption is a distant pair of the hole-polaron and the electron-polaron. This distant pair is created not from the ground state of the self-trapped exciton (STE), but from the excited states of the STE through their autodissociation. This is consistent with the experiment on the excitation energy dependence of the photoinduced absorption yield.

  16. Achromatic metasurface optical components by dispersive phase compensation

    CERN Document Server

    Aieta, Francesco; Genevet, Patrice; Capasso, Federico


    The replacement of bulk refractive elements with flat ones enables the miniaturization of optical components required for integrated optical systems. This process comes with the limitation that planar optics suffers from large chromatic aberrations due to the dispersion of the phase accumulated by light during propagation. We show that this limitation can be overcome by compensating the dispersion of the propagation phase with the wavelength-dependent phase shift imparted by a metasurface. We demonstrate dispersion-free multi-wavelength dielectric metasurface deflectors in the near-infrared and design an achromatic flat lens in the same spectral region. Our design is based on low-loss coupled dielectric resonators, which introduce a dense spectrum of modes to enable dispersive phase compensation. Achromatic metasurfaces will find applications as multi-band-pass filters, lightweight collimators, and chromatically-corrected imaging lenses.

  17. Prediction and observation of II-VI/CuInSe[sub 2] heterojunction band offsets

    Energy Technology Data Exchange (ETDEWEB)

    Nelson, Art J.; Niles, D.W.; Schwerdtfeger, C.R.; Wei, Su-Huai; Zunger, Alex (National Renewable Energy Lab., Golden, CO (United States)); Hoechst, H. (Synchrotron Radiation Center, Univ. of Wisconsin-Madison, Stoughton, WI (United States))


    First-principles band structure calculations show that II-VI/CuInSe[sub 2] heterojunctions have significant band offsets which challenge the traditional explanation of device operation. In the case of ZnSe, these large valence band offsets demonstrate the failure of the 'common anion rule'. This is traced to a stronger Cu,d-Se,p level repulsion in CuInSe[sub 2] than the Zn,d-Se,p repulsion in ZnSe. Formation of the ZnSe/CuInSe[sub 2] and CdS/CuInSe[sub 2] heterojunctions were studied by synchrotron radiation soft X-ray photoemission spectroscopy. The II-VI overlayers were sequentially grown in steps on both CuInSe[sub 2](112) single-crystals and polycrystalline thin-films. In situ photoemission measurements were acquired after each growth in order to observe changes in the valence band electronic structure as well as changes in the appropriate core lines. Results of these measurements reveal that the offsets are in good agreement with the first-principles predictions and that the traditional device model with [Delta]E[sub c]<0 must be abandoned

  18. Diffuse interstellar absorption bands

    Institute of Scientific and Technical Information of China (English)

    XIANG FuYuan; LIANG ShunLin; LI AiGen


    The diffuse interstellar bands (DIBs) are a large number of absorption bands that are superposed on the interstellar extinction curve and are of interstellar origin. Since the discovery of the first two DIBs in the 1920s, the exact nature of DIBs still remains unclear. This article reviews the history of the detec-tions of DIBs in the Milky Way and external galaxies, the major observational characteristics of DIBs, the correlations or anti-correlations among DIBs or between DIBs and other interstellar features (e.g. the prominent 2175 Angstrom extinction bump and the far-ultraviolet extinction rise), and the proposed candidate carriers. Whether they are also present in circumstellar environments is also discussed.

  19. Diffuse interstellar absorption bands

    Institute of Scientific and Technical Information of China (English)


    The diffuse interstellar bands(DIBs) are a large number of absorption bands that are superposed on the interstellar extinction curve and are of interstellar origin. Since the discovery of the first two DIBs in the 1920s,the exact nature of DIBs still remains unclear. This article reviews the history of the detections of DIBs in the Milky Way and external galaxies,the major observational characteristics of DIBs,the correlations or anti-correlations among DIBs or between DIBs and other interstellar features(e.g. the prominent 2175 Angstrom extinction bump and the far-ultraviolet extinction rise),and the proposed candidate carriers. Whether they are also present in circumstellar environments is also discussed.

  20. Micromechanics of shear banding

    Energy Technology Data Exchange (ETDEWEB)

    Gilman, J.J.


    Shear-banding is one of many instabilities observed during the plastic flow of solids. It is a consequence of the dislocation mechanism which makes plastic flow fundamentally inhomogeneous, and is exacerbated by local adiabatic heating. Dislocation lines tend to be clustered on sets of neighboring glide planes because they are heterogeneously generated; especially through the Koehler multiple-cross-glide mechanism. Factors that influence their mobilities also play a role. Strain-hardening decreases the mobilities within shear bands thereby tending to spread (delocalize) them. Strain-softening has the inverse effect. This paper reviews the micro-mechanisms of these phenomena. It will be shown that heat production is also a consequence of the heterogeneous nature of the microscopic flow, and that dislocation dipoles play an important role. They are often not directly observable, but their presence may be inferred from changes in thermal conductivity. It is argued that after deformation at low temperatures dipoles are distributed a la Pareto so there are many more small than large ones. Instability at upper yield point, the shapes of shear-band fronts, and mechanism of heat generation are also considered. It is shown that strain-rate acceleration plays a more important role than strain-rate itself in adiabatic instability.

  1. Disabling Radiological Dispersal Terror

    Energy Technology Data Exchange (ETDEWEB)

    Hart, M


    Terror resulting from the use of a radiological dispersal device (RDD) relies upon an individual's lack of knowledge and understanding regarding its significance. Disabling this terror will depend upon realistic reviews of the current conservative radiation protection regulatory standards. It will also depend upon individuals being able to make their own informed decisions merging perceived risks with reality. Preparation in these areas will reduce the effectiveness of the RDD and may even reduce the possibility of its use.

  2. First-principles study of Cu{sub 2}ZnSnS{sub 4} and the related band offsets for photovoltaic applications

    Energy Technology Data Exchange (ETDEWEB)

    Nagoya, A; Asahi, R [Toyota Central R and D Laboratories, Incorporated, Nagakute, Aichi 480-1192 (Japan); Kresse, G, E-mail: [Faculty of Physics, Universitaet Wien and Center for Computational Materials Science, Sensengasse 8/12, A-1090, Wien (Austria)


    First-principles calculations of the band offsets between Cu{sub 2}ZnSnS{sub 4} (CZTS) and XS (X = Cd, Zn) are performed. While the interface dipole contribution for the band offsets is calculated using the Perdew-Burke-Ernzerhof functional, the Heyd-Scuseria-Ernzerhof hybrid functional is employed to introduce the quasiparticle corrections to the band offsets. The calculated conduction band offset between CZTS and CdS is 0.2 eV, validating CdS for the buffer layer of the CZTS solar cell. The small conduction band offset stems from the band gap narrowing of CdS under the interface strain caused by the lattice misfit with CZTS. A large valence band offset over 0.9 eV between CZTS and ZnS indicates that precipitated ZnS is regarded as an inactive insulator phase in CZTS absorbers.

  3. Pion's valence-quark GPD and its extension beyond DGLAP region

    CERN Document Server

    Mezrag, C; Rodríguez-Quintero, J


    We briefly report on a recent computation, with the help of a fruitful algebraic model, sketching the pion valence dressed-quark generalized parton distribution and, very preliminary, discuss on a possible avenue to get reliable results in both Dokshitzer-Gribov-Lipatov-Altarelli-Parisi (DGLAP) and Efremov-Radyushkin-Brodsky-Lepage (ERBL) kinematial regions.

  4. Mixed Meson Mass for Domain-Wall Valence and Staggered Sea Fermions

    Energy Technology Data Exchange (ETDEWEB)

    Konstantinos Orginos; Andre Walker-Loud


    Mixed action lattice calculations allow for an additive lattice spacing dependent mass renormalization of mesons composed of one sea and one valence quark, regardless of the type of fermion discretization methods used in the valence and sea sectors. The value of the mass renormalization depends upon the lattice actions used. This mixed meson mass shift is the most important lattice artifact to determine for mixed action calculations: because it modifies the pion mass, it plays a central role in the low energy dynamics of all hadronic correlation functions. We determine the leading order and next to leading order additive mass renormalization of valence-sea mesons for a mixed lattice action with domain-wall valence fermions and staggered sea fermions. We find that on the asqtad improved coarse MILC lattices, the leading order additive mass renormalization for the mixed mesons is Δ(am)^2 LO = 0.0409(11) which corresponds to a^2 Δ_Mix = (319 MeV)^2± (53 MeV)^2 for a = 0.125 fm. We also find significant next to leading order contributions which reduce the mass renormalization by a significant amount, such that for 0 < am_π ≤ 0.22 the mixed meson mass renormalization is well approximated by Δ(am)^2 = 0.0340 (23) or a^2δ_Mix = (290 MeV)^2 ± (76 MeV)^2. The full next-to-leading order analysis is presented in the text.

  5. XPEEM valence state imaging of mineral micro-intergrowths with a spatial resolution of 100nm (United States)

    Smith, A. D.; Schofield, P. F.; Scholl, A.; Pattrick, R. A. D.; Bridges, J. C.


    The crystal chemistry and textural relationships of minerals hold a vast amount of information relating to the formation, history and stability of natural materials. The application of soft X-ray spectroscopy to mineralogical material has revealed that 2p (L{2,3}) spectra provide a sensitive fingerprint of the electronic states of 3d metals. In bulk powdered samples much of the textural and microstructural information is lost, but the area-selectivity capability of X-ray Photo-Emission Electron Microscopy (XPEEM) provides the ability to obtain valence state information from mineral intergrowths with a submicron spatial resolution. Using the state-of-the-art PEEM2 facility on beamline at the Advanced Light Source, Berkeley, USA, a range of minerals, mineral intergrowths and mineralogical textures have been studied for a broad suite of geological, planetary and environmental science materials. High-quality, multi-element valence images have been obtained showing the distribution/variation of the metal valence states across single grains or mineral intergrowths/textures at the l00 nm scale and quantitative valence state ratios can be obtained from areas of 0.01 μ m^2.

  6. Memory transfer for emotionally valenced words between identities in dissociative identity disorder

    NARCIS (Netherlands)

    Huntjens, Rafaele J. C.; Peters, Madelon L.; Woertman, Liesbeth; van der Hart, Onno; Postma, Albert


    The present study aimed to determine interidentity retrieval of emotionally valenced words in dissociative identity disorder (DID). Twenty-two DID patients participated together with 25 normal controls and 25 controls instructed to simulate DID. Two wordlists A and B were constructed including neutr

  7. An ab initio Valence Bond Study on Cyclopenta-Fused Naphthalenes and Fluoranthenes

    NARCIS (Netherlands)

    Havenith, R.W.A.; van Lenthe, J.H.; Jenneskens, L.W.


    To probe the effect of external cyclopenta-fusion on a naphthalene core, ab initio valence bond (VB) calculations have been performed, using strictly atomic benzene p-orbitals and p-orbitals that are allowed to delocalize, on naphthalene (1), acenaphthylene (2), pyracylene (3), cyclopenta[b,c]-acena

  8. Memory effects of sleep, emotional valence, arousal and novelty in children

    NARCIS (Netherlands)

    Vermeulen, Marije C M; van der Heijden, Kristiaan B; Benjamins, Jeroen S; Swaab, Hanna; van Someren, Eus J W


    Effectiveness of memory consolidation is determined by multiple factors, including sleep after learning, emotional valence, arousal and novelty. Few studies investigated how the effect of sleep compares with (and interacts with) these other factors, of which virtually none are in children. The prese

  9. Automatic evaluation isn't that crude! Moderation of masked affective priming by type of valence

    NARCIS (Netherlands)

    Wentura, D.; Degner, J.


    In two experiments, the automatic processing of evaluative information was investigated using a masked affective priming paradigm, varying valence (positive vs. negative) and relevance (other-relevant traits vs. possessor-relevant traits; Peeters, 1983) of prime and target stimuli. It was found that

  10. Neural modulation of directed forgetting by valence and arousal: An event-related potential study. (United States)

    Gallant, Sara N; Dyson, Benjamin J


    Intentional forgetting benefits memory by removing no longer needed information and promoting processing of more relevant materials. This study sought to understand how the behavioural and neurophysiological representation of intentional forgetting would be impacted by emotion. We took a novel approach by examining the unique contribution of both valence and arousal on emotional directed forgetting. Participants completed an item directed forgetting task for positive, negative, and neutral words at high and lower levels of arousal while brain activity was recorded using electroencephalography (EEG). Behaviourally, recognition of to-be-remembered (TBR) and to-be-forgotten (TBF) items varied as a function of valence and arousal with reduced directed forgetting for high arousing negative and neutral words. In the brain, patterns of frontal and posterior activation in response to TBF and TBR cues respectively replicated prior EEG evidence to support involvement of inhibitory and selective rehearsal mechanisms in item directed forgetting. Interestingly, emotion only impacted cue-related posterior activity, which varied depending on specific interactions between valence and arousal. Together, results suggest that the brain handles valence and arousal differently and highlights the importance of considering in a collective manner the multidimensional nature of emotion in experimentation.

  11. Cheminoes: A Didactic Game to Learn Chemical Relationships between Valence, Atomic Number, and Symbol (United States)

    Moreno, Luis F.; Hincapié, Gina; Alzate, María Victoria


    Cheminoes is a didactic game that enables the meaningful learning of some relations between concepts such as chemical element, valence, atomic number, and chemical symbol for the first 36 chemical elements of the periodic system. Among the students who have played the game, their opinions of the activity were positive, considering the game to be a…

  12. Brain activations to emotional pictures are differentially associated with valence and arousal ratings

    Directory of Open Access Journals (Sweden)

    Antje B M Gerdes


    Full Text Available Several studies have investigated the neural responses triggered by emotional pictures, but the specificity of the involved structures such as the amygdala or the ventral striatum is still under debate. Furthermore, only few studies examined the association of stimuli’s valence and arousal and the underlying brain responses. Therefore, we investigated brain responses with functional magnetic resonance imaging of 17 healthy subjects to pleasant and unpleasant affective pictures with comparable arousal levels and afterwards assessed ratings of valence and arousal. As expected, unpleasant pictures strongly activated the right and left amygdala, the right hippocampus, and the medial occipital lobe, whereas pleasant pictures elicited significant activations in left occipital regions, and in parts of the medial temporal lobe. The direct comparison of unpleasant and pleasant pictures which were comparable in arousal clearly indicated stronger amygdala activation in response to the unpleasant pictures. Most important, correlational analyses revealed on the one hand that the arousal of unpleasant pictures was significantly associated with activations in the right amygdala and the left caudate body. On the other hand, valence of pleasant pictures was significantly correlated with activations in the right caudate head, extending to the nucleus accumbens (NAcc and the left dorso-lateral prefrontal cortex. These findings support the notion that the amygdala is primarily involved in processing of unpleasant stimuli, and the stronger the more arousing the stimuli are, whereas reward-related structures like the NAcc primarily responds to pleasant stimuli, the stronger the more positive the valence of these stimuli is.

  13. Talking about alcohol consumption: health campaigns, conversational valence, and binge drinking intentions

    NARCIS (Netherlands)

    Hendriks, H.; de Bruijn, G.-J.; van den Putte, B.


    Objectives. Although research has shown that whether people talk about health issues influences health campaign effects, no evidence exists on whether conversational valence fulfils a mediating role within health campaign effects. In the context of alcohol consumption, this two-wave experimental res

  14. Size-extensive wave functions for quantum Monte Carlo: A linear scaling generalized valence bond approach

    NARCIS (Netherlands)

    Fracchia, F.; Filippi, C.; Amovilli, C.


    We propose a new class of multideterminantal Jastrow–Slater wave functions constructed with localized orbitals and designed to describe complex potential energy surfaces of molecular systems for use in quantum Monte Carlo (QMC). Inspired by the generalized valence bond formalism, we elaborate a coup

  15. Alteration of Expected Hemispheric Asymmetries: Valence and Arousal Effects in Neuropsychological Models of Emotion (United States)

    Alfano, Keith M.; Cimino, Cynthia R.


    The relative advantage of the left (LH) over the right hemisphere (RH) in processing of verbal material for most individuals is well established. Nevertheless, several studies have reported the ability of positively and negatively valenced stimuli to enhance and reverse, respectively, the usual LH greater than RH asymmetry. These studies, however,…

  16. Voice and Valence-Altering Operations in Falam Chin: A Role and Reference Grammar Approach (United States)

    King, Deborah


    This dissertation describes and analyzes voice and valence-altering operations in Falam Chin, a Tibeto-Burman language of Burma. The data is explained within the framework of Role and Reference Grammar (RRG), which supplies several key concepts particularly useful for generalizing the behavior of the Falam Chin operations. The first is RRG's…

  17. Calculation of the valence electron structures of alloying cementite and its biphase interface

    Institute of Scientific and Technical Information of China (English)

    刘志林; 李志林; 刘伟东


    The valence electron structures of alloying cementite θ-(Fe, M)3C and ε-(Fe, M)3C andthose of the biphase interfaces between them and α-Fe are calculated with Yu's empirical electrontheory of solid and molecules. The calculation results accord with the actual behavior of alloys.

  18. Valence-based age differences in medial prefrontal activity during impression formation. (United States)

    Cassidy, Brittany S; Leshikar, Eric D; Shih, Joanne Y; Aizenman, Avigael; Gutchess, Angela H


    Reports of age-related changes to medial prefrontal cortex (mPFC) activity during socio-cognitive tasks have shown both age-equivalence and under recruitment. Emotion work illustrates selective mPFC response dependent on valence, such that negative emotional images evoke increased ventral mPFC activity for younger adults, while older adults recruit vmPFC more for positive material. By testing whether this differential age-related response toward valenced material is also present for the social task of forming impressions, we may begin to understand inconsistencies regarding when age differences are present vs. absent in the literature. Using fMRI, participants intentionally formed impressions of positive and negative face-behavior pairs in anticipation of a memory task. Extending previous findings to a social task, valence-based reversals were present in dorsal and ventral mPFC, and posterior cingulate cortex. Younger adults elicited increased activity when forming negative impressions, while older adults had more recruitment when forming positive impressions. This suggests an age-related shift toward emphasizing positive social information may be reflected in the recruitment of regions supporting forming impressions. Overall, the results indicate an age-related shift in neural response to socio-cognitive stimuli that is valence dependent rather than a general age-related reduction in activity, in part informing prior inconsistencies within the literature.

  19. The effect of an extinction cue on ABA-renewal: Does valence matter?

    NARCIS (Netherlands)

    Dibbets, P.; Maes, J.H.R.


    The present human fear conditioning study examined whether the valence of an extinction cue has a differential effect on attenuating renewal that is induced by removal of the extinction context. Additionally, the study aimed to assess whether such attenuating effect is based on a modulatory or safet

  20. The Effect of an Extinction Cue on ABA-Renewal: Does Valence Matter? (United States)

    Dibbets, Pauline; Maes, Joseph H. R.


    The present human fear conditioning study examined whether the valence of an extinction cue has a differential effect on attenuating renewal that is induced by removal of the extinction context. Additionally, the study aimed to assess whether such attenuating effect is based on a modulatory or safety-signal role of the cue. In acquisition,…

  1. The interaction of arousal and valence in affective priming: behavioral and electrophysiological evidence. (United States)

    Zhang, Qin; Kong, Lingyue; Jiang, Yang


    The affective priming paradigm has been studied extensively and applied in many fields during the past two decades. Most research thus far has focused on the valence dimension. Whether emotional arousal influences affective priming remains poorly understood. The present study demonstrates how arousal impacts evaluation of affective words using reaction time and event-related potential (ERP) measures. Eighteen younger subjects evaluated pleasantness of target words after seeing affective pictures as primes. The participants' responses were faster and/or more accurate for valence-congruent trials than for incongruent trials, particularly with high-arousal stimuli. An ERP affective priming effect (N400) also occurred mainly in high-arousing stimulus pairs. In addition, whereas valence congruency influenced both the N400 and the LPP, arousal congruency influenced only the LPP, suggesting that arousal congruency mainly modulates post-semantic processes, but valence congruency effects begin with semantic processes. Overall, our current findings indicate that the arousal level of visual images impacts both behavioral and ERP effects of affective priming.

  2. Intergroup Discrimination in Positive and Negative Outcome Allocations: Impact of Stimulus Valence, Relative Group Status, and Relative Group Size. (United States)

    Otten, Sabine; And Others


    Three studies investigated the determination of social discrimination by the valence of stimuli that are allocated between groups. The studies were based on either the minimal group paradigm or a more reality-based laboratory intergroup setting, with stimulus valence, group status, and group size as factors and with pull scores on Tajfel matrices…

  3. Intergroup discrimination in positive and negative outcome allocations : Impact of stimulus valence, relative group status, and relative group size

    NARCIS (Netherlands)

    Otten, S; Mummendey, A; Blanz, M


    Three studies investigated the determination of social discrimination by the valence of stimuli that are allocated between groups. The studies were based on either the minimal group paradigm or a more reality-based laboratory intergroup setting, with stimulus valence, group status, and group size as

  4. Stronger Association Between Valence- and Arousal Ratings of Affective Pictures with Older Age: Evidence for Variation Across Emotion Categories

    DEFF Research Database (Denmark)

    Mikkelsen, Mai Bjørnskov; Mehlsen, Mimi Yung; Lyby, Marlene Skovgaard;

    A sample of older and younger adults rated affective pictures according to valence, arousal and emotion category (happiness, sadness and disgust). Results indicate that older age is associated with a stronger linear association between ratings of arousal and valence. Further, the strength...... of the association vary according to emotion category....

  5. Hydrogen release reactions of Al-based complex hydrides enhanced by vibrational dynamics and valences of metal cations. (United States)

    Sato, T; Ramirez-Cuesta, A J; Daemen, L; Cheng, Y-Q; Tomiyasu, K; Takagi, S; Orimo, S


    Hydrogen release from Al-based complex hydrides composed of metal cation(s) and [AlH4](-) was investigated using inelastic neutron scattering viewed from vibrational dynamics. The hydrogen release followed the softening of translational and [AlH4](-) librational modes, which was enhanced by vibrational dynamics and the valence(s) of the metal cation(s).

  6. High Valence, Normal Valence and Unknown Valence

    DEFF Research Database (Denmark)

    Morsing, Thorbjørn Juul

    quality of single crystal multi frequency EPR is used to make a new model which is more physically accurate and which better describes the observed experimental behaviour. This has implications not just for the investigated chromium systems, but for exchange coupled systems in general. Chapter 3 details...... that the coordination of Ag(I) has no perceivable eect on the Ir ligand eld. Chapter 6 details the synthesis of new terminal ruthenium carbide complexes by ligand substitution on the Ru center. This approach to new, rationally tuned carbide complexes is virtually unexplored. The reaction of the known carbide complex...... [RuC(Cl)2(PCy3)2] with cyanide aords the cyanide analogue [RuC(CN)2(PCy3)2]. The reaction kinetics are studied with NMR. It is also possible to exchange only one of the chloride ligands, with the intermediate [RuC(Cl)(NCCH3)(PCy3)2]+ and this control of the ligand environment opens up the possibility...

  7. Facial and semantic emotional interference: A pilot study on the behavioral and cortical responses to the dual valence association task

    Directory of Open Access Journals (Sweden)

    Petroni Agustín


    Full Text Available Abstract Background Integration of compatible or incompatible emotional valence and semantic information is an essential aspect of complex social interactions. A modified version of the Implicit Association Test (IAT called Dual Valence Association Task (DVAT was designed in order to measure conflict resolution processing from compatibility/incompatibly of semantic and facial valence. The DVAT involves two emotional valence evaluative tasks which elicits two forms of emotional compatible/incompatible associations (facial and semantic. Methods Behavioural measures and Event Related Potentials were recorded while participants performed the DVAT. Results Behavioural data showed a robust effect that distinguished compatible/incompatible tasks. The effects of valence and contextual association (between facial and semantic stimuli showed early discrimination in N170 of faces. The LPP component was modulated by the compatibility of the DVAT. Conclusions Results suggest that DVAT is a robust paradigm for studying the emotional interference effect in the processing of simultaneous information from semantic and facial stimuli.

  8. Calculation of band structure in (101)-biaxially strained Si

    Institute of Scientific and Technical Information of China (English)


    The structure model used for calculation was defined according to Vegard’s rule and Hooke’s law. Calculations were performed on the electronic structures of(101)-biaxially strained Si on relaxed Si1-X GeX alloy with Ge fraction ranging from X = 0 to 0.4 in steps of 0.1 by CASTEP approach. It was found that [±100] and [00±1] valleys(-4) splitting from the [0±10] valley(-2) constitute the conduction b0and(CB) edge,that valence band(VB) edge degeneracy is partially lifted and that the electron mass is un-altered under strain while the hole mass decreases in the [100] and [010] directions. In addition,the fitted dependences of CB splitting energy,VB splitting energy and indirect bandgap on X are all linear.

  9. Validity condition of separating dispersion of PCFs into material dispersion and geometrical dispersion

    Institute of Scientific and Technical Information of China (English)

    Wei Wang; Lantian Hou; Zhaolun Liu; Guiyao Zhou


    When using normalized dispersion method for the dispersion design of photonic crystal fibers(PCFs),it is vital that the group velocity dispersion of PCF can be seen as the sum of geometrical dispersion and material dispersion.However,the error induced by this way of calculation will deteriorate the final results.Taking 5 ps/(km·nm)and 5% as absolute error and relative error limits,respectively,the structure parameter boundaries of PCFs about when separating total dispersion into geometrical and material components is valid are provided for wavelength shorter than 1700 nm.By using these two criteria together,it is adequate to evaluate the simulatcd dispersion of PCFs when normalized dispersion method is employed.

  10. Engineering flat electronic bands in quasiperiodic and fractal loop geometries

    Energy Technology Data Exchange (ETDEWEB)

    Nandy, Atanu, E-mail:; Chakrabarti, Arunava, E-mail:


    Exact construction of one electron eigenstates with flat, non-dispersive bands, and localized over clusters of various sizes is reported for a class of quasi-one-dimensional looped networks. Quasiperiodic Fibonacci and Berker fractal geometries are embedded in the arms of the loop threaded by a uniform magnetic flux. We work out an analytical scheme to unravel the localized single particle states pinned at various atomic sites or over clusters of them. The magnetic field is varied to control, in a subtle way, the extent of localization and the location of the flat band states in energy space. In addition to this we show that an appropriate tuning of the field can lead to a re-entrant behavior of the effective mass of the electron in a band, with a periodic flip in its sign. - Highlights: • Exact construction of eigenstates with flat and dispersive bands is reported. • Competition between translational order and growth of aperiodicity is discussed. • The effect of magnetic field on the location of flat band states is shown. • Flux tunable re-entrant behavior of the effective mass of electron is studied.

  11. Semiconductors bonds and bands

    CERN Document Server

    Ferry, David K


    As we settle into this second decade of the twenty-first century, it is evident that the advances in micro-electronics have truly revolutionized our day-to-day lifestyle. The technology is built upon semiconductors, materials in which the band gap has been engineered for special values suitable to the particular application. This book, written specifically for a one semester course for graduate students, provides a thorough understanding of the key solid state physics of semiconductors. It describes how quantum mechanics gives semiconductors unique properties that enabled the micro-electronics revolution, and sustain the ever-growing importance of this revolution.

  12. The Wulf bands of oxygen (United States)

    Bernath, Peter; Carleer, Michel; Fally, Sophie; Jenouvrier, Alain; Vandaele, Ann Carine; Hermans, Christian; Mérienne, Marie-France; Colin, Reginald


    The Wulf bands of oxygen in the 240-290 nm spectral region are caused by collision-induced absorption of the Herzberg III ( A' 3Δu- X3Σ-g) system. These bands had been previously attributed to the oxygen dimer, (O 2) 2. Under atmospheric conditions the Wulf bands are thus the long-wavelength extension of the Herzberg continuum. Absorption of solar radiation by the Wulf bands may be an additional source of NO in the stratosphere.



    Mandeep Singh; S.K. Raghuwanshi


    This work presents a theoretical study of harmonic generation of microwave signals after detection of a modulated optical carrier in cascaded two electro-optic modulators. Dispersion is one of the major limiting factors for microwave generation in microwave photonics. In this paper, we analyze influence of chromatic dispersion, dispersion slope, dispersion curvature on microwave generation using two cascaded MZMs and it has been found that output intensity of photodetector reduces when disper...

  14. Developing a dispersant spraying capability

    Energy Technology Data Exchange (ETDEWEB)

    Gill, S.D.


    In developing a national dispersant spraying capability, the Canadian Coast Guard (CCG) has undertaken a modification program to enable the conventional offshore spraying gear to be mounted on almost any vessel of convenience. Smaller, more versatile inshore spraying vessels and pumps have been designed and built. With the popularization of concentrated dispersants, the inshore pumping equipment can be used aboard hovercraft for special application situations. A program of acquiring mobile dispersant storage tanks has been undertaken with auxiliary equipment that will facilitate the shipment of dispersants in bulk by air freight. Work also has commenced on extending the dispersant application program to include the CCG fleet of helicopters.

  15. Band structures and localization properties of aperiodic layered phononic crystals

    Energy Technology Data Exchange (ETDEWEB)

    Yan Zhizhong, E-mail: [Department of Applied Mathematics, Beijing Institute of Technology, Beijing 100081 (China); Zhang Chuanzeng [Department of Civil Engineering, University of Siegen, D-57078 Siegen (Germany)


    The band structures and localization properties of in-plane elastic waves with coupling of longitudinal and transverse modes oblique propagating in aperiodic phononic crystals based on Thue-Morse and Rudin-Shapiro sequences are studied. Using transfer matrix method, the concept of the localization factor is introduced and the correctness is testified through the Rytov dispersion relation. For comparison, the perfect periodic structure and the quasi-periodic Fibonacci system are also considered. In addition, the influences of the random disorder, local resonance, translational and/or mirror symmetries on the band structures of the aperiodic phononic crystals are analyzed in this paper.

  16. Band structures and localization properties of aperiodic layered phononic crystals (United States)

    Yan, Zhi-Zhong; Zhang, Chuanzeng


    The band structures and localization properties of in-plane elastic waves with coupling of longitudinal and transverse modes oblique propagating in aperiodic phononic crystals based on Thue-Morse and Rudin-Shapiro sequences are studied. Using transfer matrix method, the concept of the localization factor is introduced and the correctness is testified through the Rytov dispersion relation. For comparison, the perfect periodic structure and the quasi-periodic Fibonacci system are also considered. In addition, the influences of the random disorder, local resonance, translational and/or mirror symmetries on the band structures of the aperiodic phononic crystals are analyzed in this paper.

  17. Dispersive mirrors designed with mixed metal multilayer dielectric stacks

    Institute of Scientific and Technical Information of China (English)

    Jinlong Zhang; Zhanshan Wang; Xinbin Cheng


    A different approach to construct dispersive mirrors (DMs) for ultrafast applications is proposed based on the high reflectivity and constant phase property of a novel metal in ultrawide spectral band.A 200-nm bandwidth DM,a high dispersive DM,and a complementary DM are designed with mixed metal multilayer dielectric stacks.The results show that the mixed-metal multilayer dielectric DMs (MMDMs)have much less layers and total thickness compared with an all-dielectric DM under the case of comparable performance.Such an approach will save manufacturing time and remarkably improve the stress of the DM.

  18. Crossing of manifolds leads to flat dispersion: Blazed Littrow waveguides

    Energy Technology Data Exchange (ETDEWEB)

    Benisty, H.; Khayam, O. [Laboratoire Charles Fabry, Institut d' Optique, Universite Paris-Sud, CNRS, FR-91127 Palaiseau (France); Piskunov, N. [Laboratoire Charles Fabry, Institut d' Optique, Universite Paris-Sud, CNRS, FR-91127 Palaiseau (France); Faculty of Physics, M. V. Lomonosov Moscow State University, Moscow, 119991 (Russian Federation); Kashkarov, P. K. [Faculty of Physics, M. V. Lomonosov Moscow State University, Moscow, 119991 (Russian Federation)


    We display a photonic embodiment of the Demkov-Ostrovsky solution to the crossing of two manifolds made of equidistant modes thanks to broad periodic waveguides. We find clearly narrowing resonances that signal the singular, flat dispersion case that we had termed ''critical coupling.'' The reconciliation of band-edge confinement and cavity confinement, two pillars of photonics, appear from the guide length dependence of spectra. We suggest the generality of the Demkov-Ostrovsky or critical coupling flat dispersion across all kinds of waves, e.g., electronic and acoustic.

  19. Spatially Dispersed Employee Recovery

    DEFF Research Database (Denmark)

    Hvass, Kristian Anders; Torfadóttir, Embla


    , who have a work place away from a fixed or central location and have minimal management contact. Results suggest that the support employees receive from management, such as recognition, information sharing, training, and strategic awareness are all important for spatially dispersed front......-line employees' satisfaction with management's actions and overall employee recovery.......Employee recovery addresses either employee well-being or management's practices in aiding employees in recovering themselves following a service failure. This paper surveys the cabin crew at a small, European, low-cost carrier and investigates employees' perceptions of management practices to aid...

  20. Mapping polarization induced surface band bending on the Rashba semiconductor BiTeI. (United States)

    Butler, Christopher John; Yang, Hung-Hsiang; Hong, Jhen-Yong; Hsu, Shih-Hao; Sankar, Raman; Lu, Chun-I; Lu, Hsin-Yu; Yang, Kui-Hon Ou; Shiu, Hung-Wei; Chen, Chia-Hao; Kaun, Chao-Cheng; Shu, Guo-Jiun; Chou, Fang-Cheng; Lin, Minn-Tsong


    Surfaces of semiconductors with strong spin-orbit coupling are of great interest for use in spintronic devices exploiting the Rashba effect. BiTeI features large Rashba-type spin splitting in both valence and conduction bands. Either can be shifted towards the Fermi level by surface band bending induced by the two possible polar terminations, making Rashba spin-split electron or hole bands electronically accessible. Here we demonstrate the first real-space microscopic identification of each termination with a multi-technique experimental approach. Using spatially resolved tunnelling spectroscopy across the lateral boundary between the two terminations, a previously speculated on p-n junction-like discontinuity in electronic structure at the lateral boundary is confirmed experimentally. These findings realize an important step towards the exploitation of the unique behaviour of the Rashba semiconductor BiTeI for new device concepts in spintronics.