WorldWideScience

Sample records for dependent electronic structure

  1. Ferromagnetism and temperature-dependent electronic structure in metallic films

    International Nuclear Information System (INIS)

    Herrmann, T.

    1999-01-01

    In this work the influence of the reduced translational symmetry on the magnetic properties of thin itinerant-electron films and surfaces is investigated within the strongly correlated Hubbard model. Firstly, the possibility of spontaneous ferromagnetism in the Hubbard model is discussed for the case of systems with full translational symmetry. Different approximation schemes for the solution of the many-body problem of the Hubbard model are introduced and discussed in detail. It is found that it is vital for a reasonable description of spontaneous ferromagnetism to be consistent with exact results concerning the general shape of the single-electron spectral density in the limit of strong Coulomb interaction between the electrons. The temperature dependence of the ferromagnetic solutions is discussed in detail by use of the magnetization curves as well as the spin-dependent quasi particle spectrum. For the investigation of thin films and surfaces the approximation schemes for the bulk system have to be generalized to deal with the reduced translational symmetry. The magnetic behavior of thin Hubbard films is investigated by use of the layer dependent magnetization as a function of temperature as well as the thickness of the film. The Curie-temperature is calculated as a function of the film thickness. Further, the magnetic stability at the surface is discussed in detail. Here it is found that for strong Coulomb interaction the magnetic stability at finite temperatures is reduced at the surface compared to the inner layers. This observation clearly contradicts the well-known Stoner picture of band magnetism and can be explained in terms of general arguments which are based on exact results in the limit of strong Coulomb interaction. The magnetic behavior of the Hubbard films can be analyzed in detail by inspecting the local quasi particle density of states as well as the wave vector dependent spectral density. The electronic structure is found to be strongly spin

  2. Simulation of Probe Position-Dependent Electron Energy-Loss Fine Structure

    Energy Technology Data Exchange (ETDEWEB)

    Oxley, M. P.; Kapetanakis, M. D.; Prange, Micah P.; Varela, M.; Pennycook, Stephen J.; Pantelides, Sokrates T.

    2014-03-31

    We present a theoretical framework for calculating probe-position-dependent electron energy-loss near-edge structure for the scanning transmission electron microscope by combining density functional theory with dynamical scattering theory. We show how simpler approaches to calculating near-edge structure fail to include the fundamental physics needed to understand the evolution of near-edge structure as a function of probe position and investigate the dependence of near-edge structure on probe size. It is within this framework that density functional theory should be presented, in order to ensure that variations of near-edge structure are truly due to local electronic structure and how much from the diffraction and focusing of the electron beam.

  3. Halide-Dependent Electronic Structure of Organolead Perovskite Materials

    KAUST Repository

    Buin, Andrei

    2015-06-23

    © 2015 American Chemical Society. Organometal halide perovskites have recently attracted tremendous attention both at the experimental and theoretical levels. These materials, in particular methylammonium triiodide, are still limited by poor chemical and structural stability under ambient conditions. Today this represents one of the major challenges for polycrystalline perovskite-based photovoltaic technology. In addition to this, the performance of perovskite-based devices is degraded by deep localized states, or traps. To achieve better-performing devices, it is necessary to understand the nature of these states and the mechanisms that lead to their formation. Here we show that the major sources of deep traps in the different halide systems have different origin and character. Halide vacancies are shallow donors in I-based perovskites, whereas they evolve into a major source of traps in Cl-based perovskites. Lead interstitials, which can form lead dimers, are the dominant source of defects in Br-based perovskites, in line with recent experimental data. As a result, the optimal growth conditions are also different for the distinct halide perovskites: growth should be halide-rich for Br and Cl, and halide-poor for I-based perovskites. We discuss stability in relation to the reaction enthalpies of mixtures of bulk precursors with respect to final perovskite product. Methylammonium lead triiodide is characterized by the lowest reaction enthalpy, explaining its low stability. At the opposite end, the highest stability was found for the methylammonium lead trichloride, also consistent with our experimental findings which show no observable structural variations over an extended period of time.

  4. Size-dependent structural and electronic properties of Bi(111) ultrathin nanofilms from first principles

    Science.gov (United States)

    Cantele, Giovanni; Ninno, Domenico

    2017-06-01

    Few layer bismuth nanofilms with (111) orientation have shown striking electronic properties, especially as building blocks of novel two-dimensional heterostructures. In this paper we present state-of-the-art first principles calculations, based on both density functional theory and maximally localized Wannier functions, that encompass electronic and structural properties of free-standing Bi(111) nanofilms. We accurately evaluate both the in-plane lattice constant and, by including the van der Waals interaction between bismuth bilayers, the intra/interlayer distances. Interestingly and somehow unexpectedly, the in-plane lattice constant is predicted to shrink by about 5% going from the thickest investigated nanofilm (˜80 Å ) to single bilayer Bi(111), entailing a thickness dependent lattice mismatch in complex heterostructures involving ultrathin Bi(111). Moreover, quantum confinement effects, that would be expected to rule the electronic structure at this size range, compete with surface states that appear close to and across the Fermi level. The implication is that not only all but the thinnest films have a metallic band structure but also that such surface states might play a role in either the formation of interfaces with other materials or for sensing applications. Finally, the calculated electronic structure compares extremely well with ARPES measurements.

  5. Electron correlations in the k-dependent electronic structure of metallic V2O3

    Science.gov (United States)

    Krupin, O.; Denlinger, J. D.; Kim, B. J.; Allen, J. W.; Metcalf, P.

    2010-03-01

    Both the insulator and metal phases of vanadium sesquioxide serve as paradigms of strongly correlated electron physics. The metallic state displays an incoherent lower Hubbard band and a coherent quasiparticle (QP) peak near the Fermi level. Employing angular-resolved photoemission spectroscopy we are making the first studies of the behavior of the QP band in energy-momentum space. Here we report on electron mass renormalization near the Fermi level, and higher energy kink and ``waterfall'' features such as have been reported for different families of superconducting cuprates. Owing to a variety of coexisting interactions the precise origin of these features remains controversial and is presently actively discussed in the literature. Observation of these features in a paradigm system broadens the basis for discussing and assessing various suggested scenarios.

  6. Reproducing the energy-dependent structure of Earth's electron radiation belts during quiet times

    Science.gov (United States)

    Ripoll, J. F.; Reeves, G. D.; Santolik, O.; Cunningham, G.; Loridan, V.; Denton, M.; Kurth, W. S.; Turner, D. L.; Kletzing, C.; Henderson, M. G.; Ukhorskiy, S.

    2016-12-01

    We present and discuss dynamic simulations of energy-dependent losses in the radiation belt "slot region" and the formation of the two-belt structure for the quiet days after the 1 March storm. The simulations combine radial diffusion with a realistic scattering model, based data-driven spatially and temporally resolved whistler-mode hiss wave observations from the Van Allen Probes satellites. We will describe how the latter is generated from massively parallel computations of pitch angle diffusion at a scale never achieved in the past. The simulations reproduce Van Allen Probes observations for all energies and L shells (2-6) including (a) the strong energy dependence to the radiation belt dynamics (b) an energy-dependent outer boundary to the inner zone that extends to higher L shells at lower energies and (c) an "S-shaped" energy-dependent inner boundary to the outer zone that results from the competition between diffusive radial transport and losses. We find that the characteristic energy-dependent structure of the radiation belts and slot region is dynamic and can be formed gradually in 15 days, although the "S shape" can also be reproduced by assuming equilibrium conditions. But we will show that equilibrium states are usually not reachable as it requires very long times for most energy electrons and L-shells. The highest-energy electrons (E>300 keV) of the inner region of the outer belt (L 4-5) also constantly decay, demonstrating that hiss wave scattering affects the outer belt during times of extended plasmasphere. Through these simulations, we explain the full structure in energy and L shell of the belts and the slot formation by hiss scattering during storm recovery. We show the power and complexity of looking dynamically at the effects over all energies and L shells and the need for using data-driven and event-specific conditions.

  7. Time-Dependent Variations in Structure of Sheep Wool Irradiated by Electron Beam

    Directory of Open Access Journals (Sweden)

    Zuzana Hanzlíková

    2017-01-01

    Full Text Available Wool scoured in tap water with no special degreasing and containing a balanced humidity responding to usual laboratory conditions was irradiated by accelerated electron beam in the range of 0–350 kGy dose. Time variations of the wool structure were measured using FTIR, Raman, and EPR spectroscopy. The aim was to determine whether preexposure treatment of the wool, as well as postexposure time, affects the properties of the irradiated wool. Reactive products such as S-sulfonate, cystine monoxide, cystine dioxide, cysteic acid, disulphides, and carboxylates displayed a considerable fluctuation in quantity depending on both the absorbed dose and time. Mutual transformations of S-oxidized products into cysteic acid appeared to be faster than those in dry and degreased wool assuming that the present humidity inside the fibres is decisive as an oxygen source. EPR results indicated a longer lifetime for free radicals induced by lower doses compared with the radicals generated by higher ones. The pattern of the conformational composition of the secondary structure (α-helix, β-sheet, random, and residual conformations also showed a large variability depending on absorbed dose as well as postexposure time. The most stable secondary structure was observed in nonirradiated wool but even this showed a small but observable change after a longer time, too.

  8. Structural parameter dependence of directed current generation in GaAs nanowire-based electron Brownian ratchet devices

    Science.gov (United States)

    Abe, Yushi; Kuroda, Ryota; Ying, Xiang; Sato, Masaki; Tanaka, Takayuki; Kasai, Seiya

    2015-06-01

    We investigated the structural parameter dependence of the directed current in GaAs-nanowire-based Brownian ratchet devices. The directed current was generated by flashing a ratchet potential array repeatedly using multiple asymmetric gates with a periodic signal. The amount of current in the fabricated device increased as the nanowire width W decreased, which contradicted the theoretical model. The current also depended on the number of the gates N, when N was smaller than 6. We discussed the obtained results in terms of the structural parameter dependence of carrier transfer efficiency and the effect of electron reservoirs on current generation in flashing ratchet operation.

  9. Structural vs electronic origin of renormalized band widths in TTF-TCNQ: An angular dependent NEXAFS study

    DEFF Research Database (Denmark)

    Sing, M; Meyer, J; Hoinkis, M

    2007-01-01

    We have performed angle-dependent near-edge x-ray absorption fine structure measurements in the Auger electron yield mode on the correlated quasi-one-dimensional organic conductor tetrathiafulvalene-tetracyanoquinodimethane (TTF-TCNQ) in order to determine the orientation of the molecules in the ...

  10. Thermal Treatment Dependence of the Electronic Structure of Thin Film Amorphous Boron Carbides

    Science.gov (United States)

    Driver, M. S.; Sandstrom, J.; Boyko, T.; Moewes, A.; Pokhodnya, K. I.; Li, W.; Oyler, N. A.; Caruso, A. N.

    2011-03-01

    Boron-rich semiconducting solids are important materials for next generation direct conversion solid state neutron detectors. However, rigorous understanding of the fundamental properties of these solids is drastically lacking and required before optimization of the neutron detectors may occur. To partially resolve this inadequacy, we have studied and compared the electronic and local physical structure relationship of thins films of amorphous hydrogenated boron carbide (a-B5 C:Hx) deposited by PECVD and quasicrystalline technical boron carbide (B4 C:Cy) deposited by RF MS. In an attempt to understand the near Fermi edge structure in slightly modified local environments, x-ray absorption and emission spectroscopies (XAS/XES), ultraviolet photoemission, x-ray photoemission, and solid state NMR were collected at 300 K on films thermally treated from 300 to 1100 K. The electronic structure studies reveal a unique alteration of π * and σ * states and overall chemical reduction for the 600 K and above annealed films. The solid state NMR, in comparison with reference samples, reveals a slow ordering progression; this allows us to describe the relationship between intra- and inter-icosahedral carbon on the overall electronic structure.

  11. Dielectric-dependent Density Functionals for Accurate Electronic Structure Calculations of Molecules and Solids

    Science.gov (United States)

    Skone, Jonathan; Govoni, Marco; Galli, Giulia

    Dielectric-dependent hybrid [DDH] functionals have recently been shown to yield highly accurate energy gaps and dielectric constants for a wide variety of solids, at a computational cost considerably less than standard GW calculations. The fraction of exact exchange included in the definition of DDH functionals depends (self-consistently) on the dielectric constant of the material. In the present talk we introduce a range-separated (RS) version of DDH functionals where short and long-range components are matched using material dependent, non-empirical parameters. Comparing with state of the art GW calculations and experiment, we show that such RS hybrids yield accurate electronic properties of both molecules and solids, including energy gaps, photoelectron spectra and absolute ionization potentials. This work was supported by NSF-CCI Grant Number NSF-CHE-0802907 and DOE-BES.

  12. Layer-dependent anisotropic electronic structure of freestanding quasi-two-dimensional Mo S 2

    KAUST Repository

    Hong, Jinhua

    2016-02-29

    The anisotropy of the electronic transition is a well-known characteristic of low-dimensional transition-metal dichalcogenides, but their layer-thickness dependence has not been properly investigated experimentally until now. Yet, it not only determines the optical properties of these low-dimensional materials, but also holds the key in revealing the underlying character of the electronic states involved. Here we used both angle-resolved electron energy-loss spectroscopy and spectral analysis of angle-integrated spectra to study the evolution of the anisotropic electronic transition involving the low-energy valence electrons in the freestanding MoS2 layers with different thicknesses. We are able to demonstrate that the well-known direct gap at 1.8 eV is only excited by the in-plane polarized field while the out-of-plane polarized optical gap is 2.4 ± 0.2 eV in monolayer MoS2. This contrasts with the much smaller anisotropic response found for the indirect gap in the few-layer MoS2 systems. In addition, we determined that the joint density of states associated with the indirect gap transition in the multilayer systems and the corresponding indirect transition in the monolayer case has a characteristic three-dimensional-like character. We attribute this to the soft-edge behavior of the confining potential and it is an important factor when considering the dynamical screening of the electric field at the relevant excitation energies. Our result provides a logical explanation for the large sensitivity of the indirect transition to thickness variation compared with that for the direct transition, in terms of quantum confinement effect.

  13. The pressure dependence of structural, electronic, mechanical, vibrational, and thermodynamic properties of palladium-based Heusler alloys

    Energy Technology Data Exchange (ETDEWEB)

    Coban, Cansu [Balikesir Univ. (Turkey). Dept. of Physics

    2017-07-01

    The pressure dependent behaviour of the structural, electronic, mechanical, vibrational, and thermodynamic properties of Pd{sub 2}TiX (X=Ga, In) Heusler alloys was investigated by ab initio calculations. The lattice constant, the bulk modulus and its first pressure derivative, the electronic band structure and the density of states (DOS), mechanical properties such as elastic constants, anisotropy factor, Young's modulus, etc., the phonon dispersion curves and phonon DOS, entropy, heat capacity, and free energy were obtained under pressure. It was determined that the calculated lattice parameters are in good agreement with the literature, the elastic constants obey the stability criterion, and the phonon dispersion curves have no negative frequency which shows that the compounds are stable. The band structures at 0, 50, and 70 GPa showed valence instability at the L point which explains the superconductivity in Pd{sub 2}TiX (X=Ga, In).

  14. Breaking Symmetry in Time-Dependent Electronic Structure Theory to Describe Spectroscopic Properties of Non-Collinear and Chiral Molecules

    Science.gov (United States)

    Goings, Joshua James

    Time-dependent electronic structure theory has the power to predict and probe the ways electron dynamics leads to useful phenomena and spectroscopic data. Here we report several advances and extensions of broken-symmetry time-dependent electronic structure theory in order to capture the flexibility required to describe non-equilibrium spin dynamics, as well as electron dynamics for chiroptical properties and vibrational effects. In the first half, we begin by discussing the generalization of self-consistent field methods to the so-called two-component structure in order to capture non-collinear spin states. This means that individual electrons are allowed to take a superposition of spin-1/2 projection states, instead of being constrained to either spin-up or spin-down. The system is no longer a spin eigenfunction, and is known a a spin-symmetry broken wave function. This flexibility to break spin symmetry may lead to variational instabilities in the approximate wave function, and we discuss how these may be overcome. With a stable non-collinear wave function in hand, we then discuss how to obtain electronic excited states from the non-collinear reference, along with associated challenges in their physical interpretation. Finally, we extend the two-component methods to relativistic Hamiltonians, which is the proper setting for describing spin-orbit driven phenomena. We describe the first implementation of the explicit time propagation of relativistic two-component methods and how this may be used to capture spin-forbidden states in electronic absorption spectra. In the second half, we describe the extension of explicitly time-propagated wave functions to the simulation of chiroptical properties, namely circular dichroism (CD) spectra of chiral molecules. Natural circular dichroism, that is, CD in the absence of magnetic fields, originates in the broken parity symmetry of chiral molecules. This proves to be an efficient method for computing circular dichroism spectra

  15. Spin-dependent hot electron transport and nano-scale magnetic imaging of metal/Si structures

    International Nuclear Information System (INIS)

    Kaidatzis, A.

    2008-10-01

    In this work, we experimentally study spin-dependent hot electron transport through metallic multilayers (ML), containing single magnetic layers or 'spin-valve' (SV) tri layers. For this purpose, we have set up a ballistic electron emission microscope (BEEM), a three terminal extension of scanning tunnelling microscopy on metal/semiconductor structures. The implementation of the BEEM requirements into the sample fabrication is described in detail. Using BEEM, the hot electron transmission through the ML's was systematically measured in the energy range 1-2 eV above the Fermi level. By varying the magnetic layer thickness, the spin-dependent hot electron attenuation lengths were deduced. For the materials studied (Co and NiFe), they were compared to calculations and other determinations in the literature. For sub-monolayer thickness, a non uniform morphology was observed, with large transmission variations over sub-nano-metric distances. This effect is not yet fully understood. In the imaging mode, the magnetic configurations of SV's were studied under field, focusing on 360 degrees domain walls in Co layers. The effects of the applied field intensity and direction on the DW structure were studied. The results were compared quantitatively to micro-magnetic calculations, with an excellent agreement. From this, it can be shown that the BEEM magnetic resolution is better than 50 nm. (author)

  16. Electronic Structure of Ligated CdSe Clusters: Dependence on DFT Methodology

    Energy Technology Data Exchange (ETDEWEB)

    Albert, VV; Ivanov, SA; Tretiak, S; Kilina, SV

    2011-07-07

    Simulations of ligated semiconductor quantum dots (QDs) and their physical properties, such as morphologies, QD-ligand interactions, electronic structures, and optical transitions, are expected to be very sensitive to computational methodology. We utilize Density Functional Theory (DFT) and systematically study how the choice of density functional, atom-localized basis set, and a solvent affects the physical properties of the Cd{sub 33}Se{sub 33} cluster ligated with a trimethyl phosphine oxide ligand. We have found that qualitative performance of all exchange-correlation (XC) functionals is relatively similar in predicting strong QD-ligand binding energy ({approx}1 eV). Additionally, all functionals predict shorter Cd-Se bond lengths on the QD surface than in its core, revealing the nature and degree of QD surface reconstruction. For proper modeling of geometries and QD-ligand interactions, however, augmentation of even a moderately sized basis set with polarization functions (e.g., LANL2DZ* and 6-31G*) is very important. A polar solvent has very significant implications for the ligand binding energy, decreasing it to 0.2-0.5 eV. However, the solvent model has a minor effect on the optoelectronic properties, resulting in persistent blue shifts up to {approx}0.3 eV of the low-energy optical transitions. For obtaining reasonable energy gaps and optical transition energies, hybrid XC functionals augmented by a long-range Hartree-Fock orbital exchange have to be applied.

  17. Quantum mechanical electronic structure calculation reveals orientation dependence of hydrogen bond energy in proteins.

    Science.gov (United States)

    Mondal, Abhisek; Datta, Saumen

    2017-06-01

    Hydrogen bond plays a unique role in governing macromolecular interactions with exquisite specificity. These interactions govern the fundamental biological processes like protein folding, enzymatic catalysis, molecular recognition. Despite extensive research work, till date there is no proper report available about the hydrogen bond's energy surface with respect to its geometric parameters, directly derived from proteins. Herein, we have deciphered the potential energy landscape of hydrogen bond directly from the macromolecular coordinates obtained from Protein Data Bank using quantum mechanical electronic structure calculations. The findings unravel the hydrogen bonding energies of proteins in parametric space. These data can be used to understand the energies of such directional interactions involved in biological molecules. Quantitative characterization has also been performed using Shannon entropic calculations for atoms participating in hydrogen bond. Collectively, our results constitute an improved way of understanding hydrogen bond energies in case of proteins and complement the knowledge-based potential. Proteins 2017; 85:1046-1055. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  18. The electronic structures of solids

    CERN Document Server

    Coles, B R

    2013-01-01

    The Electronic Structures of Solids aims to provide students of solid state physics with the essential concepts they will need in considering properties of solids that depend on their electronic structures and idea of the electronic character of particular materials and groups of materials. The book first discusses the electronic structure of atoms, including hydrogen atom and many-electron atom. The text also underscores bonding between atoms and electrons in metals. Discussions focus on bonding energies and structures in the solid elements, eigenstates of free-electron gas, and electrical co

  19. Alloy Dependence of Electron-Phonon Interactions in Double Barrier Structures

    National Research Council Canada - National Science Library

    Wallis, Corinne

    1996-01-01

    ...)As double barrier structures as a function of the alloy concentration in the barrier. We have measured current-voltage and conductance-voltage curves associated with phonon-assisted tunneling with magnetic fields from 0 to 6.8 Tesla...

  20. Dependence of secondary electron emission on the incident angle and the energy of primary electrons bombarding bowl-structured beryllium surfaces

    International Nuclear Information System (INIS)

    Kawata, Jun; Ohya, Kaoru.

    1994-01-01

    A Monte Carlo simulation of the secondary electron emission from beryllium is combined with a model of bowl structure for surface roughness, for analyzing the difference between the electron emissions for normal and oblique incidences. At normal incidence, with increasing the roughness parameter H/W, the primary energy E pm at which the maximum electron yield occurs becomes higher, and at more than the E pm , the decrease in the yield is slower; where H and W are the depth and width of the bowl structure, respectively. The dispersion of incident angle to the microscopic surface causes a small increase in the yield at oblique incidence, whereas the blocking of primary electrons from bombarding the bottom of the structure causes an opposite trend. The strong anisotropy in the polar angular distribution with respect to the azimuthal angle is calculated at oblique incidence. (author)

  1. Structural parameter dependence of directed current generation in GaAs nanowire-based electron Brownian ratchet devices

    OpenAIRE

    Abe, Yushi; Kuroda, Ryota; Ying, Xiang; Sato, Masaki; Tanaka, Takayuki; Kasai, Seiya

    2015-01-01

    We investigated the structural parameter dependence of the directed current in GaAs-nanowire-based Brownian ratchet devices. The directed current was generated by flashing a ratchet potential array repeatedly using multiple asymmetric gates with a periodic signal. The amount of current in the fabricated device increased as the nanowire width W decreased, which contradicted the theoretical model. The current also depended on the number of the gates N, when N was smaller than 6. We discussed th...

  2. Evidence for momentum-dependent heavy-fermionic electronic structures: Soft x-ray ARPES for the superconductor CeNi2Ge2 in the normal state

    Science.gov (United States)

    Nakatani, Y.; Aratani, H.; Fujiwara, H.; Mori, T.; Tsuruta, A.; Tachibana, S.; Yamaguchi, T.; Kiss, T.; Yamasaki, A.; Yasui, A.; Yamagami, H.; Miyawaki, J.; Ebihara, T.; Saitoh, Y.; Sekiyama, A.

    2018-03-01

    We present clear experimental evidence for the momentum-dependent heavy fermionic electronic structures of the 4 f -based strongly correlated system CeNi2Ge2 by soft x-ray angle-resolved photoemission spectroscopy. A comparison between the experimental three-dimensional quasiparticle dispersion of LaNi2Ge2 and CeNi2Ge2 has revealed that heavy fermionic electronic structures are seen in the region surrounding a specific momentum. Furthermore, the wave vectors between the observed "heavy spots" are consistent with a result of neutron scattering reflecting magnetic correlations, which could be a trigger for the superconductivity in CeNi2Ge2 .

  3. Temperature Dependent Magnetic Anisotropy in Metallic Magnets from an Ab Initio Electronic Structure Theory: L10-Ordered FePt

    Science.gov (United States)

    Staunton, J. B.; Ostanin, S.; Razee, S. S.; Gyorffy, B. L.; Szunyogh, L.; Ginatempo, B.; Bruno, Ezio

    2004-12-01

    Using a first-principles, relativistic electronic structure theory of finite temperature metallic magnetism, we investigate the variation of magnetic anisotropy K with magnetization M in metallic ferromagnets. We apply the theory to the high uniaxial K material, L10-ordered FePt, and find its magnetic easy axis perpendicular to the Fe/Pt layers for all M and K to be proportional to M2 for a broad range of values of M. For small M, near the Curie temperature, the calculations pick out the easy axis for the onset of magnetic order. Our abinitio results for this important magnetic material agree well with recent experimental measurements, whereas the single-ion anisotropy model fails to give the correct qualitative behavior.

  4. Temperature dependence of the electronic structure of La2CuO4 in the multielectron LDA+GTB approach

    International Nuclear Information System (INIS)

    Makarov, I. A.; Ovchinnikov, S. G.

    2015-01-01

    The band structure of La 2 CuO 4 in antiferromagnetic and paramagnetic phases is calculated at finite temperatures by the multielectron LDA+GTB method. The temperature dependence of the band spectrum and the spectral weight of Hubbard fermions is caused by a change in the occupation numbers of local multielectron spin-split terms in the antiferromagnetic phase. A decrease in the magnetization of the sublattice with temperature gives rise to new bands near the bottom of the conduction band and the top of the valence band. It is shown that the band gap decreases with increasing temperature, but La 2 CuO 4 remains an insulator in the paramagnetic phase as well. These results are consistent with measurements of the red shift of the absorption edge in La 2 CuO 4 with increasing temperature

  5. Thickness-dependent evolution of structure, electronic structure, and metal-insulator transition in ultrathin V2O3(0001) films on Ag(001)

    Science.gov (United States)

    Kundu, Asish K.; Menon, Krishnakumar S. R.

    2017-05-01

    Epitaxial hexagonal V2O3(0001) films were grown on cubic Ag(001) substrate for coverages ranging from 1-20 monolayers equivalent (MLE) and have studied their structure, electronic structure and the metal-insulator transition (MIT) using Low Energy Electron Diffraction (LEED), X-ray Photoelectron Spectroscopy (XPS) and Angle-Resolved Photoemission Spectroscopy (ARPES) techniques. Detailed LEED and XPS study reveal that, for the lower film coverages (∼1 MLE), a complex (coexisting phase of) vanadium oxide is formed while from 3 MLE coverage onwards, three-dimensional crystallites of V2O3 grows epitaxially. Our LEED results also show that the hexagonal surface of V2O3(0001) is stabilizing on top of square symmetry substrate by the formation of twin-domain structure, where each domain is rotated by 90o. Our photoemission results show that the surface of V2O3 is more insulating than its bulk, similar to the case of many strongly correlated oxide surfaces which is discussed based on the valence band electronic structure with varying probing depth. Evolution of the surface electronic structure was also studied as a function of the film thickness. Further, the effect of lattice strain, film thickness and the domain formation on the metal-insulator transition (MIT) are discussed. The change in the orbital occupancy of (a1 g, egπ) and (egπ, egπ) orbitals of V 3 d, a vanishing of quasiparticle (QP) peak and opening an energy gap at the Fermi level is observed below a critical temperature as a consequence of the MIT.

  6. electronic and structural investigations

    Indian Academy of Sciences (India)

    2018-03-30

    Mar 30, 2018 ... Indian Academy of Sciences https://doi.org/10.1007/s12034-018-1572-8. Milling effect on the photo-activated properties of TiO2 nanoparticles: electronic and structural investigations. YOUCEF MESSAI1,2, BERTRAND VILENO2,4, DAVID MARTEL3, PHILIPPE TUREK2,4 and. DJAMEL EDDINE MEKKI1,∗.

  7. Visualization of Excitonic Structure in the Fenna-Matthews-OlsonPhotosynthetic Complex by Polarization-Dependent Two-DimensionalElectronic Spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Department of Chemistry, The University of Chicago; Department of Biology, Department of Chemistry, Washington University; Fleming, Graham; Read, Elizabeth L.; Schlau-Cohen, Gabriela S.; Engel, Gregory S.; Wen, Jianzhong; Blankenship, Robert E.; Fleming, Graham R.

    2008-05-26

    Photosynthetic light-harvesting proceeds by the collection and highly efficient transfer of energy through a network of pigment-protein complexes. Inter-chromophore electronic couplings and interactions between pigments and the surrounding protein determine energy levels of excitonic states and dictate the mechanism of energy flow. The excitonic structure (orientation of excitonic transition dipoles) of pigment-protein complexes is generally deduced indirectly from x-ray crystallography in combination with predictions of transition energies and couplings in the chromophore site basis. Here, we demonstrate that coarse-grained excitonic structural information in the form of projection angles between transition dipole moments can be obtained from polarization-dependent two-dimensional electronic spectroscopy of an isotropic sample, particularly when the nonrephasing or free polarization decay signal rather than the photon echo signal is considered. The method provides an experimental link between atomic and electronic structure and accesses dynamical information with femtosecond time resolution. In an investigation of the Fenna-Matthews-Olson complex from green sulfur bacteria, energy transfer connecting two particular exciton states in the protein is isolated as being the primary contributor to a cross peak in the nonrephasing 2D spectrum at 400 fs under a specific sequence of polarized excitation pulses. The results suggest the possibility of designing experiments using combinations of tailored polarization sequencesto separate and monitor individual relaxation pathways.

  8. Temperature dependent evolution of the electronic and local atomic structure in the cubic colossal magnetoresistive manganite La1-xSrxMnO3

    Energy Technology Data Exchange (ETDEWEB)

    Arenholz, Elke; Mannella, N.; Booth, C.H.; Rosenhahn, A.; Sell, B.C.; Nambu, A.; Marchesini, S.; Mun, B. S.; Yang, S.-H.; Watanabe, M.; Ibrahim, K.; Arenholz, E.; Young, A.; Guo, J.; Tomioka, Y.; Fadley, C.S.

    2007-12-06

    We have studied the temperature-dependent evolution of the electronic and local atomic structure in the cubic colossal magnetoresistive manganite La{sub 1-x}Sr{sub x}MnO{sub 3} (x= 0.3-0.4) with core and valence level photoemission (PE), x-ray absorption spectroscopy (XAS), x-ray emission spectroscopy (XES), resonant inelastic x-ray scattering (RIXS), extended x-ray absorption fine structure (EXAFS) spectroscopy and magnetometry. As the temperature is varied across the Curie temperature T{sub c}, our PE experiments reveal a dramatic change of the electronic structure involving an increase in the Mn spin moment from {approx} 3 {micro}B to {approx} 4 {micro}B, and a modification of the local chemical environment of the other constituent atoms indicative of electron localization on the Mn atom. These effects are reversible and exhibit a slow-timescale {approx}200 K-wide hysteresis centered at T{sub c}. Based upon the probing depths accessed in our PE measurements, these effects seem to survive for at least 35-50 {angstrom} inward from the surface, while other consistent signatures for this modification of the electronic structure are revealed by more bulk sensitive spectroscopies like XAS and XES/RIXS. We interpret these effects as spectroscopic fingerprints for polaron formation, consistent with the presence of local Jahn-Teller distortions of the MnO{sub 6} octahedra around the Mn atom, as revealed by the EXAFS data. Magnetic susceptibility measurements in addition show typical signatures of ferro-magnetic clusters formation well above the Curie temperature.

  9. Dependency of magnetic microwave absorption on surface architecture of Co20Ni80 hierarchical structures studied by electron holography.

    Science.gov (United States)

    Liu, Qinghe; Xu, Xianhui; Xia, Weixing; Che, Renchao; Chen, Chen; Cao, Qi; He, Jingang

    2015-02-07

    To design and fabricate rational surface architecture of individual particles is one of the key factors that affect their magnetic properties and microwave absorption capability, which is still a great challenge. Herein, a series of Co20Ni80 hierarchical structures with different surface morphologies, including flower-, urchin-, ball-, and chain-like morphologies, were obtained using structure-directing templates via a facile one-step solvothermal treatment. The microwave reflection loss (RL) of urchin-like Co20Ni80 hierarchical structures reaches as high as -33.5 dB at 3 GHz, with almost twice the RL intensity of the ball- and chain-like structures, and the absorption bandwidth (structures might become an effective path to achieve high-performance microwave absorption for electromagnetic shielding and stealth camouflage applications.

  10. Dependence of Electronic Structure of SrRuO3 and the Degree of Correlation on Cation Off-Stoichiometry

    Energy Technology Data Exchange (ETDEWEB)

    Siemons, W.

    2011-08-19

    We have grown and studied high quality SrRuO{sub 3} films grown by MBE as well as PLD. By changing the oxygen activity during deposition we were able to make SrRuO{sub 3} samples that were stoichiometric (low oxygen activity) or with ruthenium vacancies (high oxygen activity). Samples with strontium vacancies were found impossible to produce since the ruthenium would precipitate out as RuO{sub 2}. The volume of the unit cell of SrRuO{sub 3} becomes larger as more ruthenium vacancies are introduced. The residual resistivity ratio (RRR) and room temperature resistivity were found to systematically depend on the volume of the unit cell and therefore on the amount of ruthenium vacancies. The RRR varied from {approx}30 for stoichiometric samples to less than two for samples that were very ruthenium poor. The room temperature resistivity varied from 190 {micro}{Omega} cm for stoichoimetric samples to over 300 {micro}{Omega} cm for very ruthenium poor samples. UPS spectra show a shift of weight from the coherent peak to the incoherent peak around the Fermi level when samples have more ruthenium vacancies. Core level XPS spectra of the ruthenium 3d lines show a strong screened part in the case of stoichiometric samples. This screened part disappears when ruthenium vacancies are introduced. Both the UPS and the XPS results are consistent with the view that correlation increases as the amount of ruthenium vacancies increase.

  11. Electronic structure and magnetic properties of actinides

    International Nuclear Information System (INIS)

    Fournier, J.-M.

    1975-01-01

    The study of the actinide series shows the change between transition metal behavior and lanthanide behavior, between constant weak paramagnetism for thorium and strong Curie-Weiss paramagnetism for curium. Curium is shown to be the first metal of the actinide series to be magnetically ordered, its Neel temperature being 52K. The magnetic properties of the actinides depending on all the peripheral electrons, their electronic structure was studied and an attempt was made to determine it by means of a phenomenological model. Attempts were also made to interrelate the different physical properties which depend on the outer electronic structure [fr

  12. Electronic Structure of the Ferryl Intermediate in the α-Ketoglutarate Dependent Non-Heme Iron Halogenase SyrB2: Contributions to H Atom Abstraction Reactivity

    Czech Academy of Sciences Publication Activity Database

    Srnec, Martin; Wong, S. D.; Matthews, M. L.; Krebs, C.; Bollinger, J. M.; Solomon, E. I.

    2016-01-01

    Roč. 138, č. 15 (2016), s. 5110-5122 ISSN 0002-7863 R&D Projects: GA ČR(CZ) GJ15-10279Y Institutional support: RVO:61388955 Keywords : Ferryl intermediate * syringomycin halogenase * electronic structure Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 13.858, year: 2016

  13. Dependence of the elastic properties of the early-transition-metal monoborides on their electronic structures: A density functional theory study

    Energy Technology Data Exchange (ETDEWEB)

    Xu, Xuewen, E-mail: xuxuewen@hebut.edu.cn [School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300130 (China); Fu, Kun [School of Computer Science and Engineering, Hebei University of Technology, Tianjin 300130 (China); Li, Lanlan; Lu, Zunming; Zhang, Xinghua; Fan, Ying; Lin, Jing; Liu, Guodong; Luo, Hongzhi; Tang, Chengchun [School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300130 (China)

    2013-06-15

    We systematically investigated the crystal structure, stability, elastic properties, chemical bonding and electronic properties of the early-transition-metal monoborides (TMBs, where TM=Sc, Ti, V, Cr, Y, Zr, Nb, Mo, Hf, Mo, and W) using the ab initio calculations based on the density functional theory. The results indicated that all 11 TMBs crystallized to a CrB-type structure are thermodynamically and mechanically stable. The elastic constants were calculated using the finite strain method. The correlation between the electronic structure and elastic properties was discussed. YB was found to have high machinability (B/C{sub 44}=1.73) and low hardness (C{sub 44}=43 GPa). The weak interaction between the interleaved yttrium planes and weak pd bonding resulted in the good machinability of YB.

  14. Temperature dependent electronic conduction in semiconductors

    International Nuclear Information System (INIS)

    Roberts, G.G.; Munn, R.W.

    1980-01-01

    This review describes the temperature dependence of bulk-controlled electronic currents in semiconductors. The scope of the article is wide in that it contrasts conduction mechanisms in inorganic and organic solids and also single crystal and disordered semiconductors. In many experimental situations it is the metal-semiconductor contact or the interface between two dissimilar semiconductors that governs the temperature dependence of the conductivity. However, in order to keep the length of the review within reasonable bounds, these topics have been largely avoided and emphasis is therefore placed on bulk-limited currents. A central feature of electronic conduction in semiconductors is the concentrations of mobile electrons and holes that contribute to the conductivity. Various statistical approaches may be used to calculate these densities which are normally strongly temperature dependent. Section 1 emphasizes the relationship between the position of the Fermi level, the distribution of quantum states, the total number of electrons available and the absolute temperature of the system. The inclusion of experimental data for several materials is designed to assist the experimentalist in his interpretation of activation energy curves. Sections 2 and 3 refer to electronic conduction in disordered solids and molecular crystals, respectively. In these cases alternative approaches to the conventional band theory approach must be considered. For example, the velocities of the charge carriers are usually substantially lower than those in conventional inorganic single crystal semiconductors, thus introducing the possibility of an activated mobility. Some general electronic properties of these materials are given in the introduction to each of these sections and these help to set the conduction mechanisms in context. (orig.)

  15. Dependency Structures for Statistical Machine Translation

    Science.gov (United States)

    Bach, Nguyen

    2012-01-01

    Dependency structures represent a sentence as a set of dependency relations. Normally the dependency structures from a tree connect all the words in a sentence. One of the most defining characters of dependency structures is the ability to bring long distance dependency between words to local dependency structures. Another the main attraction of…

  16. The Electronic Structure of Calcium

    DEFF Research Database (Denmark)

    Jan, J.-P.; Skriver, Hans Lomholt

    1981-01-01

    The electronic structure of calcium under pressure is re-examined by means of self-consistent energy band calculations based on the local density approximation and using the linear muffin-tin orbitals (LMTO) method with corrections to the atomic sphere approximation included. At zero pressure.......149 Ryd, respectively, relative to the s band, give the best possible agreement. Under increasing pressure the s and p electrons are found to transfer into the d band, and Ca undergoes metal-semimetal-metal electronic transitions. Calculations of the bandstructure and the electronic pressure, including...

  17. Electronic structure of silicon superlattices

    International Nuclear Information System (INIS)

    Krishnamurthy, S.; Moriarty, J.A.

    1984-01-01

    Utilizing a new complex-band-structure technique, the electronic structure of model Si-Si/sub 1-x/Ge/sub x/ and MOS superlattices has been obtained over a wide range of layer thickness d (11 less than or equal to d less than or equal to 110 A). For d greater than or equal to 44 A, it is found that these systems exhibit a direct fundamental band gap. Further calculations of band-edge effective masses and impurity scattering rates suggest the possibility of a band-structure-driven enhancement in electron mobility over bulk silicon

  18. Effects of Si3N4 passivation on the dc and RF characteristics of metamorphic high-electron-mobility transistors depending on the gate-recess structures

    International Nuclear Information System (INIS)

    Oh, J H; Han, M; Baek, Y H; Moon, S W; Rhee, J K; Kim, S D

    2009-01-01

    Effects of the Si 3 N 4 passivation on the dc and RF characteristics of a 0.1 µm metamorphic high-electron-mobility transistor (HEMT) are investigated for narrow and wide gate-recess structures. Maximum drain-source saturation current (I dss,max ) and maximum extrinsic transconductance (g m,max ) are reduced by ∼14.8 and ∼11.6%, respectively, in the wide gate-recess structure after the passivation; on the other hand, only ∼5.7 and ∼4.9% reductions are measured from I dss,max and g m,max , respectively, in the narrow gate-recess structure. We examine the passivation-induced degradation by using a modified charge control model assuming the charged surface states on the Si 3 N 4 interface and a comparative study of the hydrodynamic device simulation with the experimental measurement. From the analysis, it is proposed that the difference of degradation in two different gate structures is due to an approximately three times higher charged surface state density of ∼4.5 × 10 11 cm −2 in the wide gate-recess structure than ∼1.6 × 10 11 cm −2 in the narrow gate-recess structure. The cut-off frequency (f T ) of the wide gate-recess structure also exhibits a greater reduction of ∼14.5%, while the f T of the narrow gate-recess structure is reduced by only ∼6.6% after the passivation. This is mainly due to the passivation-induced surface states of a higher density in the wide gate-recess structure. A great increase of the gate-to-drain parasitic capacitance in the wide gate-recess structure makes a major contribution to ∼13.5% degradation of the maximum frequency of oscillation

  19. Electronic structure of superheavy elements

    Energy Technology Data Exchange (ETDEWEB)

    Saito, Susumu [Tokyo Inst. of Tech. (Japan). Dept. of Physics

    2000-03-01

    The electronic structure of superheavy elements, from element 121 to 131, studied using the relativistic density-functional theory with quantum electrodynamical corrections (Berit interaction) by MacDonald and Vosko, is reported. These corrections give rise to a modification to previous results, and the g electron is found to appear from element 126. Since a recent study on molecular systems has clarified the surprising accuracy of the density-functional approach in evaluating the relative energy difference of ground and excited states, a further study of the electronic configuration of heavy elements using the relativistic density-functional theory and the further improvement of the theory are both awaited. (author)

  20. Dependence of local electronic structure in p-type GaN on crystal polarity and presence of inversion domain boundaries

    OpenAIRE

    Zhou, X; Yu, E T; Green, D S; Speck, J S

    2006-01-01

    Scanning probe techniques including scanning capacitance microscopy, scanning capacitance spectroscopy, scanning Kelvin probe force microscopy, and atomic force microscopy have been used to assess structure and local electronic properties of Ga-face and N-face p-type GaN and of inversion domain boundaries in p-type GaN. Epitaxial layers of p-type GaN were grown by molecular-beam epitaxy, and by adjustment of the Ga:N flux ratio samples containing both Ga-face and N-face material were obtained...

  1. Ballistic transport and electronic structure

    NARCIS (Netherlands)

    Schep, Kees M.; Kelly, Paul J.; Bauer, Gerrit E.W.

    1998-01-01

    The role of the electronic structure in determining the transport properties of ballistic point contacts is studied. The conductance in the ballistic regime is related to simple geometrical projections of the Fermi surface. The essential physics is first clarified for simple models. For real

  2. Computational Electronic Structure of Hemoglobin

    Science.gov (United States)

    Chachiyo, Teepanis; Rodriguez, Jorge H.

    2003-03-01

    Hemoglobin is an oxygen transporting protein whereby O2 binds reversibly to an iron-porphyrin active site. Upon binding of O2 the iron-porphyrin complex undergoes subtle structural rearrangements with a concomitant change from the ferrous (deoxyhemoglobin) to the ferric (oxyhemoglobin) oxidation states. We have studied the electronic structure of oxyhemoglobin within the framework of density functional theory (DFT). A geometrical model based on the X-ray crystallographic structure was fully optimized utilizing all-electron basis sets and gradient-corrected exchange correlation density functionals. As suggested by experiment, assuming that the molecular ground state was a singlet, the calculations showed an ``incipient" open-shell electronic structure. There was a very small but finite amount of spin density at the iron site and a spin density of equal magnitude but opposite sign localized on O_2. The bonding between Fe and O2 was dominated by two pairs of electrons nominally occupying d orbitals of Fe or π orbitals of O_2. However, strong electron delocalization was predicted between iron and dioxygen consistent with the incipient open-shell singlet configuration of the active site. Upon binding to iron, the bond length of O2 increased as compared to that of the free ligand due to weaker interaction among the two oxygens. Simulations of the binding process were carried out which show that the orientation of O2 with respect to the porphyrin plane follows a specific trend which minimizes the overall electronic energy. Finally, our calculations found a ``side-on" geometry, where both oxygens bind to Fe, as a stable but excited state configuration.

  3. The Electronic Structure of Amorphous Carbon Nanodots.

    Science.gov (United States)

    Margraf, Johannes T; Strauss, Volker; Guldi, Dirk M; Clark, Timothy

    2015-06-18

    We have studied hydrogen-passivated amorphous carbon nanostructures with semiempirical molecular orbital theory in order to provide an understanding of the factors that affect their electronic properties. Amorphous structures were first constructed using periodic calculations in a melt/quench protocol. Pure periodic amorphous carbon structures and their counterparts doped with nitrogen and/or oxygen feature large electronic band gaps. Surprisingly, descriptors such as the elemental composition and the number of sp(3)-atoms only influence the electronic structure weakly. Instead, the exact topology of the sp(2)-network in terms of effective conjugation defines the band gap. Amorphous carbon nanodots of different structures and sizes were cut out of the periodic structures. Our calculations predict the occurrence of localized electronic surface states, which give rise to interesting effects such as amphoteric reactivity and predicted optical band gaps in the near-UV/visible range. Optical and electronic gaps display a dependence on particle size similar to that of inorganic colloidal quantum dots.

  4. Time-dependent multimode structure

    International Nuclear Information System (INIS)

    Edgu, E.

    1991-01-01

    In a previous paper, the authors sought to display the multimode kinetics structure and step changes were considered. In this paper, a similar study is undertaken in which ramp changes are considered. Throughout the previous study, a rather simple model of a bare, cylindrical, initially critical nuclear system was the focus. This system had a central region into which a control rod was suddenly inserted, or from which a control rod was suddenly ejected. (A rod follower concept was then adopted.) The mentioned transients were modeled by a two-mode synthesis approach that displayed, rather rigorously, the space-dependency behavior of the time- and space-dependent flux in question. It is useful to complete the picture previously drawn by a study within the authors' framework, where time-dependent changes now take place instead of step changes. In this paper, they consider a ramp rod drop in a bare cylindrical nuclear system as well as a ramp rod ejection from this system (still with a rod follower concept). The effect of a feedback mechanism is not taken into account

  5. The structural and electronical factors that contribute affinity for the time-dependent inhibition of PGHS-1 by indomethacin, diclofenac and fenamates

    Science.gov (United States)

    Pouplana, R.; Pérez, C.; Sánchez, J.; Lozano, J. J.; Puig-Parellada, P.

    1999-05-01

    PGHS-1 and PGHS-2 are the targets of nonsteroidal anti- inflammatory drugs (NSAIDs). It appears that the high degree of selectivity for inhibition of PGHS-2 shown by certain compounds is the result of two mechanisms (time-dependent and time-independent inhibition), by which they interact with each isoform. The fenamic acids can be divided into competitive inhibitors of substrate binding and competitive inhibitors that cause time-dependent losses of cyclooxygenase activity. The cyclooxygenase activity was measured by oxygen consumption following preincubation of the enzyme and the inhibitor for increasing periods of time. The rate constants associated with binding inhibition kinetics and structure-activity relationships were calculated for a large number of fenamates, diclofenac and indomethacin. The KI* values are similar but the individual rate constants are markedly different: KI is two-fold lower, and k2 is six-fold slower for diclofenac than for indomethacin. All the active time-dependent compounds show MEPs with a negative conical surface, with their vertex on the minimum of the carboxyl group, which extends around the first aromatic ring to the central region. The conical surface keeps an open angle of 61° or larger, and a close contact surface with the residues Ala527, Ileu523, Val349, and Ser530, in the zones surrounding the bridging amino group and the chlorine atoms for meclofenamate and diclofenac, or in the region around the carbonyl group for indomethacin. The KI* and IC50 values indicate that the interactions that promote the slow binding kinetics must be examined in relation to the reaction energies of formation (ΔHr) of an ionic bond between the deprotonated carboxylic acid group of acid NSAIDs with the monocationic guanidinum group of Arg120, the free energies of solvation in aqueous solution, and the molecular volumes measured. Presumably indomethacin, diclofenac and meclofenamate cause the enzyme to undergo a subtle conformational change to a

  6. Electronic structure of lanthanide scandates

    Science.gov (United States)

    Mizzi, Christopher A.; Koirala, Pratik; Marks, Laurence D.

    2018-02-01

    X-ray photoelectron spectroscopy, ultraviolet photoelectron spectroscopy, and density functional theory calculations were used to study the electronic structure of three lanthanide scandates: GdSc O3,TbSc O3 , and DySc O3 . X-ray photoelectron spectra simulated from first-principles calculations using a combination of on-site hybrid and GGA +U methods were found to be in good agreement with experimental x-ray photoelectron spectra. The hybrid method was used to model the ground state electronic structure and the GGA +U method accounted for the shift of valence state energies due to photoelectron emission via a Slater-Janak transition state approach. From these results, the lanthanide scandate valence bands were determined to be composed of Ln 4 f ,O 2 p , and Sc 3 d states, in agreement with previous work. However, contrary to previous work the minority Ln 4 f states were found to be located closer to, and in some cases at, the valence band maximum. This suggests that minority Ln 4 f electrons may play a larger role in lanthanide scandate properties than previously thought.

  7. Effects of thickness on electronic structure of titanium thin films

    Indian Academy of Sciences (India)

    Effects of thickness on the electronic structure of e-beam evaporated thin titanium films were studied using near-edge X-ray absorption fine structure (NEXAFS) technique at titanium 2,3 edge in total electron yield (TEY) mode and transmission yield mode. Thickness dependence of 2,3 branching ratio (BR) of titanium was ...

  8. Reproducing the observed energy-dependent structure of Earth's electron radiation belts during storm recovery with an event-specific diffusion model

    Czech Academy of Sciences Publication Activity Database

    Ripoll, J.-F.; Reeves, G. D.; Cunningham, G. S.; Loridan, V.; Denton, M.; Santolík, Ondřej; Kurth, W. S.; Kletzing, C. A.; Turner, D. L.; Henderson, M. G.; Ukhorskiy, A. Y.

    2016-01-01

    Roč. 43, č. 11 (2016), s. 5616-5625 ISSN 0094-8276 R&D Projects: GA MŠk(CZ) LH15304 Institutional support: RVO:68378289 Keywords : radiation belts * slot region * electron losses * wave particle interactions * hiss waves * electron lifetimes Subject RIV: BL - Plasma and Gas Discharge Physics Impact factor: 4.253, year: 2016 http://onlinelibrary.wiley.com/doi/10.1002/2016GL068869/full

  9. Low Temperature Active Joining of Structural and Electronic Composites

    National Research Council Canada - National Science Library

    Smith, Ronald

    2003-01-01

    ... for space platform structures and electronics, where Al-MMC's are finding application. S-Bond joining has joint capability from 190 - 350 C, depending on which S-Bond filler, Alloy 220 or Alloy 400 is used...

  10. Existence of time-dependent density-functional theory for open electronic systems: time-dependent holographic electron density theorem.

    Science.gov (United States)

    Zheng, Xiao; Yam, ChiYung; Wang, Fan; Chen, GuanHua

    2011-08-28

    We present the time-dependent holographic electron density theorem (TD-HEDT), which lays the foundation of time-dependent density-functional theory (TDDFT) for open electronic systems. For any finite electronic system, the TD-HEDT formally establishes a one-to-one correspondence between the electron density inside any finite subsystem and the time-dependent external potential. As a result, any electronic property of an open system in principle can be determined uniquely by the electron density function inside the open region. Implications of the TD-HEDT on the practicality of TDDFT are also discussed.

  11. Electronic structure and electron dynamics at Si(100)

    Energy Technology Data Exchange (ETDEWEB)

    Weinelt, M. [Universitaet Erlangen-Nuernberg, Lehrstuhl fuer Festkoerperphysik, Erlangen (Germany); Max-Born-Institut, Berlin (Germany); Kutschera, M.; Schmidt, R.; Orth, C.; Fauster, T. [Universitaet Erlangen-Nuernberg, Lehrstuhl fuer Festkoerperphysik, Erlangen (Germany); Rohlfing, M. [International University Bremen, School of Engineering and Science, P.O. Box 750 561, Bremen (Germany)

    2005-02-01

    The electronic structure and electron dynamics at a Si(100) surface is studied by two-photon photoemission (2PPE). At 90 K the occupied D{sub up} dangling-bond state is located 150{+-}50 meV below the valence-band maximum (VBM) at the center of the surface Brillouin zone anti {gamma} and exhibits an effective hole mass of (0.5{+-}0.15)m{sub e}. The unoccupied D{sub down} band has a local minimum at anti {gamma} at 650{+-}50 meV above the VBM and shows strong dispersion along the dimer rows of the c(4 x 2) reconstructed surface. At 300 K the D{sub down} position shifts comparable to the Si conduction-band minimum by 40 meV to lower energies but the dispersion of the dangling-bond states is independent of temperature. The surface band bending for p-doped silicon is less than 30 meV, while acceptor-type defects cause significant and preparation-dependent band bending on n-doped samples. 2PPE spectra of Si(100) are dominated by interband transitions between the occupied and unoccupied surface states and emission out of transiently and permanently charged surface defects. Including electron-hole interaction in many-body calculations of the quasi-particle band structure leads us to assign a dangling-bond split-off state to a quasi-one-dimensional surface exciton with a binding energy of 130 meV. Electrons resonantly excited to the unoccupied D{sub down} dangling-bond band with an excess energy of about 350 meV need 1.5{+-}0.2 ps to scatter via phonon emission to the band bottom at anti {gamma} and relax within 5 ps with an excited hole in the occupied surface band to form an exciton living for nanoseconds. (orig.)

  12. Electronic structure of semiconductor interfaces

    International Nuclear Information System (INIS)

    Herman, F.

    1983-01-01

    The study of semiconductor interfaces is one of the most active and exciting areas of current semiconductor research. Because interfaces play a vital role in modern semiconductor technology (integrated circuits, heterojunction lasers, solar cells, infrared detectors, etc.), there is a strong incentive to understand interface properties at a fundamental level and advance existing technology thereby. At the same time, technological advances such as molecular beam epitaxy have paved the way for the fabrication of semiconductor heterojunctions and superlattices of novel design which exhibit unusual electronic, optical, and magnetic properties and offer unique opportunities for fundamental scientific research. A general perspective on this subject is offered treating such topics as the atomic and electronic structure of semiconductor surfaces and interfaces; oxidation and oxide layers; semiconductor heterojunctions and superlattices; rectifying metal-semiconductor contacts; and interface reactions. Recent progress is emphasized and some future directions are indicated. In addition, the role that large-scale scientific computation has played in furthering our theoretical understanding of semiconductor surfaces and interfaces is discussed. Finally, the nature of theoretical models, and the role they play in describing the physical world is considered. (Author) [pt

  13. Parametric dependencies of JET electron temperature profiles

    Energy Technology Data Exchange (ETDEWEB)

    Schunke, B. [Commission of the European Communities, Abingdon (United Kingdom). JET Joint Undertaking; Imre, K.; Riedel, K. [New York Univ., NY (United States)

    1994-07-01

    The JET Ohmic, L-Mode and H-Mode electron temperature profiles obtained from the LIDAR Thomson Scattering Diagnostic are parameterized in terms of the normalized flux parameter and a set of the engineering parameters like plasma current, toroidal field, line averages electron density... It is shown that the electron temperature profiles fit a log-additive model well. It is intended to use the same model to predict the profile shape for D-T discharges in JET and in ITER. 2 refs., 5 figs.

  14. Electronic structure of rare earth bismuthides

    CERN Document Server

    Drzyzga, M; Deniszczyk, J; Michalczewski, T

    2003-01-01

    The electronic structure of rare earth bismuthides - Gd sub 4 Bi sub 3 , Tb sub 4 Bi sub 3 and R sub 5 Bi sub 3 (R = Gd, Tb, Dy, Ho, Er) - has been investigated with use of x-ray and ultraviolet photoelectron spectroscopies and calculated with the tight-binding linear muffin-tin orbital method. The spectra simulated on the basis of ab initio results reproduce correctly the experimental ones. This enabled analysis of the character of the electronic states, their hybridization and influence on magnetic properties. The temperature dependence of the valence band photoemission of ferromagnetic Gd sub 4 Bi sub 3 and Tb sub 4 Bi sub 3 has been studied and compared to the results obtained with the spin-polarized, non-polarized and open core methods of calculation.

  15. The distance and temperature dependence of electron-transfer rates

    International Nuclear Information System (INIS)

    Sutin, N.

    1987-01-01

    Electron transfer occurs over relatively long distances in a variety of systems. In interpreting the measured electron-transfer rates it is usually assumed that the rate constants depend exponentially on the distance separating the two redox sites and that this distance dependence arises from the decrease in the electronic coupling of the redox sites with increasing separation. Although the electronic coupling is an important factor determining the distance dependence of the rate, theoretical considerations suggest that the nuclear factors are also important. The various factors determining long-range electron-transfer rates are discussed and it is shown that very different distance dependences are predicted for reactions in the normal and inverted free-energy regions. The effect of the enthalpy change on the electron-transfer rate is also considered; three enthalpy regions are identified depending on the overall free energy and entropy changes for the reaction

  16. The electronic structure of core states under extreme compressions

    International Nuclear Information System (INIS)

    Straub, G.K.

    1992-01-01

    At normal density and for modest compressions, the electronic structure of a metal can be accurately described by treating the conduction electrons and their interactions with the usual methods of band theory. The core electrons remain essentially the same as for an isolated free atom and do not participate in the bonding forces responsible for creating a condensed phase. As the density increases, the core electrons begin to ''see'' one another as the overlap of the tails of wave functions can no longer be neglected. The electronic structure of the core electrons is responsible for an effective repulsive interaction that eventually becomes free-electron-like at very high compressions. The electronic structure of the interacting core electrons may be treated in a simple manner using the Atomic Surface Method (ASM). The ASM is a first-principles treatment of the electronic structure involving a rigorous integration of the Schroedinger equation within the atomic-sphere approximation. Solid phase wave functions are constructed from isolated atom wave functions and the band width W l and the center of gravity of the band C l are obtained from simple formulas. The ASM can also utilize analytic forms of the atomic wave functions and thus provide direct functional dependence of various aspects of the electronic structure. Of particular use in understanding the behavior of the core electrons, the ASM provides the ability to analytically determine the density dependence of the band widths and positions. The process whereby core states interact with one another is best viewed as the formation of narrow electron bands formed from atomic states. As the core-core overlap increases, the bands increase in width and mean energy. In Sec.3 this picture is further developed and from the ASM one obtains the analytic dependence on density of the relative motion of the different bands. Also in Sec. 3 is a discussion of the transition to free electron bands

  17. Photoelectron spectroscopy bulk and surface electronic structures

    CERN Document Server

    Suga, Shigemasa

    2014-01-01

    Photoelectron spectroscopy is now becoming more and more required to investigate electronic structures of various solid materials in the bulk, on surfaces as well as at buried interfaces. The energy resolution was much improved in the last decade down to 1 meV in the low photon energy region. Now this technique is available from a few eV up to 10 keV by use of lasers, electron cyclotron resonance lamps in addition to synchrotron radiation and X-ray tubes. High resolution angle resolved photoelectron spectroscopy (ARPES) is now widely applied to band mapping of materials. It attracts a wide attention from both fundamental science and material engineering. Studies of the dynamics of excited states are feasible by time of flight spectroscopy with fully utilizing the pulse structures of synchrotron radiation as well as lasers including the free electron lasers (FEL). Spin resolved studies also made dramatic progress by using higher efficiency spin detectors and two dimensional spin detectors. Polarization depend...

  18. Spin-dependent structural, electronic and transport properties of armchair graphyne nanoribbons doped with single transition-metal atom, using DFT calculations

    Science.gov (United States)

    Golafrooz Shahri, S.; Roknabadi, M. R.; Radfar, R.

    2017-12-01

    In this present paper, the non-equilibrium Green function (NEGF) method along with the density functional theory (DFT) were used to investigate the effect of doping a single transition-metal atom on transport and electronic properties of armchair graphyne (γ-graphyne) nanoribbons. It can be deduced from the results that among the doped TM atoms, Mn and Fe cause stronger polarized currents comparing to Co and Ni. Mn-AGyNR represents the features of a half-semiconductor and behaves like a semiconductor in both up and down spin channels. On the other hand, Fe-AGyNR shows a great potential in spintronic applications due to its half-metal properties. Also our results show the promising application of armchair graphyne nanoribbons in nano-electrical devices.

  19. Density-dependent electron scattering in photoexcited GaAs

    DEFF Research Database (Denmark)

    Mics, Zoltán; D'’Angio, Andrea; Jensen, Søren A.

    2013-01-01

    —In a series of systematic optical pump - terahertz probe experiments we study the density-dependent electron scattering rate in photoexcited GaAs in a large range of carrier densities. The electron scattering time decreases by as much as a factor of 4, from 320 to 60 fs, as the electron density...

  20. Equilibrium and nonequilibrium solvation and solute electronic structure

    International Nuclear Information System (INIS)

    Kim, H.J.; Hynes, J.T.

    1990-01-01

    When a molecular solute is immersed in a polar and polarizable solvent, the electronic wave function of the solute system is altered compared to its vacuum value; the solute electronic structure is thus solvent-dependent. Further, the wave function will be altered depending upon whether the polarization of the solvent is or is not in equilibrium with the solute charge distribution. More precisely, while the solvent electronic polarization should be in equilibrium with the solute electronic wave function, the much more sluggish solvent orientational polarization need not be. We call this last situation non-equilibrium solvation. We outline a nonlinear Schroedinger equation approach to these issues

  1. Effect of Electronic Monitoring on Social Welfare Dependence

    DEFF Research Database (Denmark)

    Andersen, Lars Højsgaard; Andersen, Signe Hald

    2014-01-01

    Research Summary We studied the effect on unemployment social welfare dependence of serving a sentence under elec-tronic monitoring rather than in prison, using Danish registry data and two policy shifts that extended the use of electronic monitoring in Denmark. We found electronic monitoring...... to experiences from other contexts. The experiences from Denmark are clear: Electronic monitoring is less harmful than imprisonment to the life course out-comes of offenders. Since electronic monitoring could also very well be less costly for the corrections administrations than imprisonment, efforts to extend...... the use of electronic monitoring in the United States could be accelerated....

  2. Electron scattering and nuclear structure

    International Nuclear Information System (INIS)

    Donnelly, T.W.; Walecka, J.D.

    1975-01-01

    Electron scattering is treated within the framework of the one-photon exchange approximation. Electron excitation of collective particle-hole states (including the giant dipole resonance) is detailed. The process of quasi-elastic scattering is then discussed within the framework of the Fermi gas model. A brief review is presented of the relationship between electromagnetic interactions and semileptonic weak interactions, stressing the extra knowledge that the electron scattering yields. Finally, a few special topics of interest in intermediate energy physics are examined. 221 references

  3. Electronic Structure at Oxide Interfaces

    Science.gov (United States)

    2014-06-01

    electronic properties of rnio 3 (r = pr, nd, eu, ho and y) perovskites studied by resonant soft x-ray magnetic powder diffraction. Journal of Physics...artificially nanostructured materials based on transition metal oxides, thereby enabling the design of materials with desired correlated electron properties ... properties . The means of achieving this goal is the implementation and development of the hybrid methodology of density functional theory and

  4. Electronic Structure of Buried Interfaces - Oral Presentation

    Energy Technology Data Exchange (ETDEWEB)

    Porter, Zachary [SLAC National Accelerator Lab., Menlo Park, CA (United States)

    2015-08-25

    In the electronics behind computer memory storage, the speed and size are dictated by the performance of permanent magnets inside devices called read heads. Complicated magnets made of stacked layers of thin films can be engineered to have properties that yield more energy storage and faster switching times compared to conventional iron or cobalt magnets. The reason is that magnetism is a result of subtle interactions amongst electrons; just how neurons come together on large scales to make cat brains and dog brains, ensembles of electrons interact and become ferromagnets and paramagnets. These interactions make magnets too difficult to study in their entirety, so I focus on the interfaces between layers, which are responsible for the coupling materials physicists hope to exploit to produce next-generation magnets. This project, I study a transition metal oxide material called LSCO, Lanthanum Cobaltite, which can be a paramagnet or a ferromagnet depending on how you tweak the electronic structure. It exhibits an exciting behavior: its sum is greater than the sum of its parts. When another similar material called a LSMO, Lanthanum Manganite, is grown on top of it, their interface has a different type of magnetism from the LSCO or the LSMO! I hope to explain this by demonstrating differently charged ions in the interface. The typical method for quantifying this is x-ray absorption, but all conventional techniques look at every layer simultaneously, averaging the interfaces and the LSCO layers that we want to characterize separately. Instead, I must use a new reflectivity technique, which tracks the intensity of reflected x-rays at different angles, at energies near the absorption peaks of certain elements, to track changes in the electronic structure of the material. The samples were grown by collaborators at the Takamura group at U.C. Davis and probed with this “resonant reflectivity” technique on Beamline 2-1 at the Stanford Synchrotron Radiation Lightsource

  5. Structural and frequency dependencies of a.c. and dielectric ...

    Indian Academy of Sciences (India)

    Abstract. In this work, heterojunction of InSb/InP was grown by liquid phase epitaxy (LPE). Surface morphology and crystalline structure of the heterojunction were characterized by scanning electron microscopy (SEM) and. X-ray diffraction (XRD). The frequency and temperature dependences of a.c. conductivity and ...

  6. Solvated electron structure in glassy matrices

    International Nuclear Information System (INIS)

    Kevan, L.

    1981-01-01

    Current knowledge of the detailed geometrical structure of solvated electrons in aqueous and organic media is summarized. The geometry of solvated electrons in glassy methanol, ethanol, and 2-methyltetrahydrofuran is discussed. Advanced electron magnetic resonance methods and development of new methods of analysis of electron spin echo modulation patterns, second moment line shapes, and forbidden photon spin-flip transitions for paramagnetic species in these disordered systems are discussed. 66 references are cited

  7. Electronic structure and tautomerism of thioamides

    Energy Technology Data Exchange (ETDEWEB)

    Novak, Igor, E-mail: inovak@csu.edu.au [Charles Sturt University, POB 883, Orange, NSW 2800 (Australia); Klasinc, Leo, E-mail: klasinc@irb.hr [Physical Chemistry Department, Ruđer Bošković Institute, HR-10002 Zagreb (Croatia); McGlynn, Sean P., E-mail: sean.mcglynn@chemgate.chem.lsu.edu [Louisiana State University, Baton Rouge, LA 70803 (United States)

    2016-05-15

    Highlights: • Electronic structure of thioamide group and its relation to Lewis basicity. • Tautomerism of the (thio)amide groups. • Substituent effects on the electronic structure of (thio)amide group. - Abstract: The electronic structures of several thioamides have been studied by UV photoelectron spectroscopy (UPS). The relative stabilities of keto–enol tautomers have been determined using high-level ab initio calculations and the results were used in the analysis of UPS spectra. The main features of electronic structure and tautomerism of thioamide derivatives are discussed. The predominant tautomers in the gas phase are of keto–(thio)keto form. The addition of cyclohexanone moiety to the thioamide group enhances the Lewis base character of the sulfur atom. The addition of phenyl group to the (thio)amide group significantly affects its electronic structure.

  8. Size-dependent electronic properties of metal nanostructures

    Indian Academy of Sciences (India)

    First page Back Continue Last page Overview Graphics. Size-dependent electronic properties of metal nanostructures. G.U. Kulkarni. Chemistry and Physics of Materials Unit. Jawaharlal Nehru Centre for Advanced Scientific Research. Bangalore, India. kulkarni@jncasr.ac.in.

  9. Electron gun controlled smart structure

    Science.gov (United States)

    Martin, Jeffrey W.; Main, John Alan; Redmond, James M.; Henson, Tammy D.; Watson, Robert D.

    2001-01-01

    Disclosed is a method and system for actively controlling the shape of a sheet of electroactive material; the system comprising: one or more electrodes attached to the frontside of the electroactive sheet; a charged particle generator, disposed so as to direct a beam of charged particles (e.g. electrons) onto the electrode; a conductive substrate attached to the backside of the sheet; and a power supply electrically connected to the conductive substrate; whereby the sheet changes its shape in response to an electric field created across the sheet by an accumulation of electric charge within the electrode(s), relative to a potential applied to the conductive substrate. Use of multiple electrodes distributed across on the frontside ensures a uniform distribution of the charge with a single point of e-beam incidence, thereby greatly simplifying the beam scanning algorithm and raster control electronics, and reducing the problems associated with "blooming". By placing a distribution of electrodes over the front surface of a piezoelectric film (or other electroactive material), this arrangement enables improved control over the distribution of surface electric charges (e.g. electrons) by creating uniform (and possibly different) charge distributions within each individual electrode. Removal or deposition of net electric charge can be affected by controlling the secondary electron yield through manipulation of the backside electric potential with the power supply. The system can be used for actively controlling the shape of space-based deployable optics, such as adaptive mirrors and inflatable antennae.

  10. Electron scattering and nuclear structure

    International Nuclear Information System (INIS)

    Wolynec, E.

    1985-01-01

    A review of the historical development and the theory necessary to the interpretation of the experimental results is made. Some measurement techniques, experimental results and the technique of analysis of these data are presented. Future perspectives, due to the appearence of continous electron current accelerators, in this field of study are discussed. (L.C.) [pt

  11. STRUCTURAL STABILITY AND ELECTRONIC STRUCTURE OF ...

    African Journals Online (AJOL)

    2012-12-31

    Dec 31, 2012 ... of YCu for B1, B2, B3, and L10 phase, and elastic constants Cij (in GPa) for B2 phase. We calculated band structure of YCu compound in the B2 phase at equilibrium volume using the FP-LAPW method within DFT along the higher symmetry directions is presented in Fig. 2. The band structure of this phase ...

  12. Electronic structure and tautomerism of aryl ketones

    Energy Technology Data Exchange (ETDEWEB)

    Novak, Igor, E-mail: inovak@csu.edu.au [Charles Sturt University, POB 883, Orange, NSW 2800 (Australia); Klasinc, Leo, E-mail: klasinc@irb.hr [Physical Chemistry Department, Ruđer Bošković Institute, HR-10002 Zagreb (Croatia); Šket, Boris, E-mail: Boris.Sket@fkkt.uni-lj.si [Faculty of Chemistry and Chemical Technology, University of Ljubljana, SI-1000 (Slovenia); McGlynn, S.P., E-mail: sean.mcglynn@chemgate.chem.lsu.edu [Louisiana State University, Baton Rouge, LA 70803 (United States)

    2015-07-15

    Graphical abstract: Photoelectron spectroscopy, tautomerism. - Highlights: • UV photoelectron spectroscopy of aryl ketones. • The relative stability of tautomers and their electronic structures. • The factors influencing tautomerism. - Abstract: The electronic structures of several aryl ketones (AK) and their α-halo derivatives have been studied by UV photoelectron spectroscopy (UPS). The relative stabilities of keto–enol tautomers have been determined using high-level ab initio calculations and the results were used in the analysis of UPS spectra. The main features of electronic structure and tautomerism of the AK derivatives are discussed.

  13. Epitaxial graphene electronic structure and transport

    International Nuclear Information System (INIS)

    De Heer, Walt A; Berger, Claire; Wu Xiaosong; Sprinkle, Mike; Hu Yike; Ruan Ming; First, Phillip N; Stroscio, Joseph A; Haddon, Robert; Piot, Benjamin; Faugeras, Clement; Potemski, Marek; Moon, Jeong-Sun

    2010-01-01

    Since its inception in 2001, the science and technology of epitaxial graphene on hexagonal silicon carbide has matured into a major international effort and is poised to become the first carbon electronics platform. A historical perspective is presented and the unique electronic properties of single and multilayered epitaxial graphenes on electronics grade silicon carbide are reviewed. Early results on transport and the field effect in Si-face grown graphene monolayers provided proof-of-principle demonstrations. Besides monolayer epitaxial graphene, attention is given to C-face grown multilayer graphene, which consists of electronically decoupled graphene sheets. Production, structure and electronic structure are reviewed. The electronic properties, interrogated using a wide variety of surface, electrical and optical probes, are discussed. An overview is given of recent developments of several device prototypes including resistance standards based on epitaxial graphene quantum Hall devices and new ultrahigh frequency analogue epitaxial graphene amplifiers.

  14. Epitaxial graphene electronic structure and transport

    Energy Technology Data Exchange (ETDEWEB)

    De Heer, Walt A; Berger, Claire; Wu Xiaosong; Sprinkle, Mike; Hu Yike; Ruan Ming; First, Phillip N [School of Physics, Georgia Institute of Technology, Atlanta, GA 30332 (United States); Stroscio, Joseph A [Center for Nanoscale Science and Technology, NIST, Gaithersburg, MD 20899 (United States); Haddon, Robert [Center for Nanoscale Science and Engineering, Departments of Chemistry and Chemical and Environmental Engineering, University of California, Riverside, CA 92521 (United States); Piot, Benjamin; Faugeras, Clement; Potemski, Marek [LNCMI -CNRS, Grenoble, 38042 Cedex 9 (France); Moon, Jeong-Sun, E-mail: walt.deheer@physics.gateh.ed [HRL Laboratories LLC, Malibu, CA 90265 (United States)

    2010-09-22

    Since its inception in 2001, the science and technology of epitaxial graphene on hexagonal silicon carbide has matured into a major international effort and is poised to become the first carbon electronics platform. A historical perspective is presented and the unique electronic properties of single and multilayered epitaxial graphenes on electronics grade silicon carbide are reviewed. Early results on transport and the field effect in Si-face grown graphene monolayers provided proof-of-principle demonstrations. Besides monolayer epitaxial graphene, attention is given to C-face grown multilayer graphene, which consists of electronically decoupled graphene sheets. Production, structure and electronic structure are reviewed. The electronic properties, interrogated using a wide variety of surface, electrical and optical probes, are discussed. An overview is given of recent developments of several device prototypes including resistance standards based on epitaxial graphene quantum Hall devices and new ultrahigh frequency analogue epitaxial graphene amplifiers.

  15. Electronic-structure theory of plutonium chalcogenides

    Czech Academy of Sciences Publication Activity Database

    Shick, Alexander; Havela, L.; Gouder, T.; Rebizant, J.

    2009-01-01

    Roč. 385, č. 1 (2009), 21-24 ISSN 0022-3115 R&D Projects: GA ČR GA202/07/0644; GA MŠk OC 144 Institutional research plan: CEZ:AV0Z10100520 Keywords : electronic structure * electron correlations * photoemission Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.933, year: 2009

  16. Structure of Wet Specimens in Electron Microscopy

    Science.gov (United States)

    Parsons, D. F.

    1974-01-01

    Discussed are past work and recent advances in the use of electron microscopes for viewing structures immersed in gas and liquid. Improved environmental chambers make it possible to examine wet specimens easily. (Author/RH)

  17. Invariant dependence structures and Archimedean copulas

    Czech Academy of Sciences Publication Activity Database

    Durante, F.; Jaworski, P.; Mesiar, Radko

    2011-01-01

    Roč. 81, č. 12 (2011), s. 1995-2003 ISSN 0167-7152 R&D Projects: GA ČR GAP402/11/0378 Institutional research plan: CEZ:AV0Z10750506 Keywords : Archimedean copula * Tail dependence * Clayton model Subject RIV: BA - General Mathematics Impact factor: 0.498, year: 2011 http://library.utia.cas.cz/separaty/2011/E/mesiar-invariant dependence structures and archimedean copulas.pdf

  18. Electronic Structure of the Actinide Metals

    DEFF Research Database (Denmark)

    Johansson, B.; Skriver, Hans Lomholt

    1982-01-01

    Some recent experimental photoelectron spectroscopic results for the actinide metals are reviewed and compared with the theoretical picture of the basic electronic structure that has been developed for the actinides during the last decade. In particular the experimental data confirm the change from...... itinerant to localized 5f electron behaviour calculated to take place between plutonium and americium. From experimental data it is shown that the screening of deep core-holes is due to 5f electrons for the lighter actinide elements and 6d electrons for the heavier elements. A simplified model for the full...

  19. Electronic structure of carbon-boron nitride nanotubes

    Science.gov (United States)

    Sanginés-Mendoza, Raúl; Martinez, Edgar

    2013-03-01

    Structures of carbon and boron nitride nanotubes (CNTs, BNNTs) are quite similar, conversely, electronic properties are radically different from each other. Carbon nanotubes, whose electronic properties can be either metallic or semiconducting depending on their chiral structure, boron nitride nanotubes are always semiconductors with bandgaps over 4 eV. We have looked to hybrid systems, to predict a new kind of nanostructures with novel electronic properties. In this way, we explore the electronic properties of C-BN nanotubes. In particular, we studied the electronic structure of armchair C-BN nanotubes. The calculations were performed using the pseudopotential LCAO method with a Generalized Gradient Approximation for the exchange-correlation energy functional. The band structure of most of these systems have semiconductor character with an indirect gap smaller than its analogous BNNTs. In addition, the most prominent feature of these systems is the existence of flat bands both at the valence band top and at the conduction band minimum. Such flat bands results in sharp and narrow peaks on the total density of states. The behavior of these flat bands mainly indicates that electrons are largely localized. Thus, a detailed analysis on the electronic band structure shows that hybridization between those orbitals on the interfaces is responsible to exhibit localization effects on the hybrid systems.This research was supported by Conacyt under Grant No. 133022.

  20. Field dependence of the electron spin relaxation in quantum dots.

    Science.gov (United States)

    Calero, Carlos; Chudnovsky, E M; Garanin, D A

    2005-10-14

    The interaction of the electron spin with local elastic twists due to transverse phonons is studied. The universal dependence of the spin-relaxation rate on the strength and direction of the magnetic field is obtained in terms of the electron gyromagnetic tensor and macroscopic elastic constants of the solid. The theory contains no unknown parameters and it can be easily tested in experiment. At high magnetic field it provides a parameter-free lower bound on the electron spin relaxation in quantum dots.

  1. Structure and Evolution of Package Dependency Networks

    NARCIS (Netherlands)

    Kikas, Riivo; Gousios, Giorgos; Dumas, Marlon; Pfahl, Dietmar; Bilof, R.

    Software developers often include available open-source software packages into their projects to minimize redundant effort. However, adding a package to a project can also introduce risks, which can propagate through multiple levels of dependencies. Currently, not much is known about the structure

  2. Modeling of the atomic and electronic structures of interfaces

    International Nuclear Information System (INIS)

    Sutton, A.P.

    1988-01-01

    Recent tight binding and Car-Parrinello simulations of grain boundaries in semiconductors are reviewed. A critique is given of some models of embrittlement that are based on electronic structure considerations. The structural unit model of grain boundary structure is critically assessed using some results for mixed tilt and twist grain boundaries. A new method of characterizing interfacial structure in terms of bond angle distribution functions is described. A new formulation of thermodynamic properties of interfaces is presented which focusses on the local atomic environment. Effective, temperature dependent N-body atomic interactions are derived for studying grain boundary structure at elevated temperature

  3. Molecular alignment dependent electron interference in attosecond ultraviolet photoionization

    Directory of Open Access Journals (Sweden)

    Kai-Jun Yuan

    2015-01-01

    Full Text Available We present molecular photoionization processes by intense attosecond ultraviolet laser pulses from numerical solutions of time-dependent Schrödinger equations. Simulations preformed on a single electron diatomic H2+ show minima in molecular photoelectron energy spectra resulting from two center interference effects which depend strongly on molecular alignment. We attribute such sensitivity to the spatial orientation asymmetry of the photoionization process from the two nuclei. A similar influence on photoelectron kinetic energies is also presented.

  4. Molecular alignment dependent electron interference in attosecond ultraviolet photoionization.

    Science.gov (United States)

    Yuan, Kai-Jun; Bandrauk, André D

    2015-01-01

    We present molecular photoionization processes by intense attosecond ultraviolet laser pulses from numerical solutions of time-dependent Schrödinger equations. Simulations preformed on a single electron diatomic [Formula: see text] show minima in molecular photoelectron energy spectra resulting from two center interference effects which depend strongly on molecular alignment. We attribute such sensitivity to the spatial orientation asymmetry of the photoionization process from the two nuclei. A similar influence on photoelectron kinetic energies is also presented.

  5. Spin-Dependent Quasiparticle Transport in Aluminum Single Electron Transistors

    OpenAIRE

    Ferguson, A. J.; Andresen, S. E.; Brenner, R.; Clark, R. G.

    2006-01-01

    We investigate the effect of Zeeman-splitting on quasiparticle transport in normal-superconducting-normal (NSN) aluminum single electron transistors (SETs). In the above-gap transport the interplay of Coulomb blockade and Zeeman-splitting leads to spin-dependence of the sequential tunneling. This creates regimes where either one or both spin species can tunnel onto or off the island. At lower biases, spin-dependence of the single quasiparticle state is studied and operation of the device as a...

  6. Influence of soliton distributions on the spin-dependent electronic ...

    Indian Academy of Sciences (India)

    pp. 669–680. Influence of soliton distributions on the spin-dependent electronic transport through polyacetylene molecule. S A KETABI. ∗ and M NAKHAEE. School of Physics, Damghan University, Damghan, Iran. ∗. Corresponding author. E-mail: saketabi@du.ac.ir. MS received 10 April 2014; revised 25 January 2015; ...

  7. Energy Dependence of Near-relativistic Electron Spectrum at ...

    Indian Academy of Sciences (India)

    2016-01-27

    Jan 27, 2016 ... This may give us some insight into how we can safeguard geostationary satellites from functional anomalies of the deep dielectric charging type, which are caused by charge accumulation and subsequent discharge of relativistic electrons. In this study we examine whether there is any energy dependence ...

  8. Energy Dependence of Near-relativistic Electron Spectrum at ...

    Indian Academy of Sciences (India)

    Abstract. In view of the renewed interest in the study of energetic par- ticles in the outer radiation belt of the earth, we feel it will be helpful in looking for the energy dependence of the electron energy spectrum at geo- stationary orbit. This may give us some insight into how we can safeguard geostationary satellites from ...

  9. Electronically induced nuclear transitions - temperature dependence and Rabi oscillations

    CERN Document Server

    Niez, J J

    2002-01-01

    This paper deals with a nucleus electromagnetically coupled with the bound states of its electronic surroundings. It describes the temperature dependence of its dynamics and the onset of potential Rabi oscillations by means of a Master Equation. The latter is generalized in order to account for possible strong resonances. Throughout the paper the approximation schemes are discussed and tested. (authors)

  10. Influence of soliton distributions on the spin-dependent electronic ...

    Indian Academy of Sciences (India)

    Based on Su–Schrieffer–Heeger (SSH) Hamiltonian and using a generalized Green's function formalism, wecalculate the spin-dependent currents, the electronic transmission and tunnelling magnetoresistance (TMR). We found that the presence of a uniform distribution of the soliton centres along the molecular chain ...

  11. Frequency dependent dynamical electromechanical response of mixed ionic-electronic conductors

    Science.gov (United States)

    Morozovska, A. N.; Eliseev, E. A.; Bravina, S. L.; Ciucci, Francesco; Svechnikov, G. S.; Chen, Long-Qing; Kalinin, S. V.

    2012-01-01

    Frequency dependent dynamic electromechanical response of the mixed ionic-electronic conductor film to a periodic electric bias is analyzed for different electronic and ionic boundary conditions. Dynamic effects of mobile ions concentration (stoichiometry contribution), charge state of acceptors (donors), electron concentration (electron-phonon coupling via the deformation potential), and flexoelectric effect contribution are discussed. A variety of possible nonlinear dynamic electromechanical responses of mixed electronic ionic conductors (MIEC) films including quasi-elliptic curves, asymmetric hysteresis-like loops with pronounced memory window, and butterfly-like curves are calculated. The electromechanical response of ionic semiconductor is predicted to be a powerful descriptor of local valence states, band structure and electron-phonon correlations thatcan be readily measured in the nanoscale volumes and in the presence of strong electronic conductivity.

  12. Electronic structure of the actinide dioxides

    International Nuclear Information System (INIS)

    Kelly, P.J.

    1980-03-01

    The electronic properties of the fluorite structured actinide dioxides have been investigated using the linear muffin tin orbital method in the atomic sphere approximation. CaF 2 with the same structure was also studied because of the relative simplicity of its electronic structure and the greater amount of experimental data available. Band structures were calculated both non self consistently and self consistently. In the non self consistent calculations the effect of changing the approximation to the exchange-correlation potential and the starting atomic configurations was examined. Using the concepts of canonical bands the effects of hybridization were investigated. In particular the 5f electrons included in the band picture were found to mix more strongly into the valence band than indicated by experiment. On this basis the 5f electrons were not included in self consistent calculations which in the density functional formalism are capable of yielding ground state properties. Because of the non participation of the f electrons in the bonding UO 2 only was considered as representative of the actinide dioxides. For comparison CaF 2 was also examined. Using Pettifor's pressure formula to determine the equilibrium condition the lattice constants were calculated to be 0.5% and 5% respectively below the experimental values. (author)

  13. The effect of oxide shell thickness on the structural, electronic, and optical properties of Si-SiO2 core-shell nano-crystals: A (time dependent)density functional theory study

    International Nuclear Information System (INIS)

    Nazemi, Sanaz; Soleimani, Ebrahim Asl; Pourfath, Mahdi; Kosina, Hans

    2016-01-01

    Due to their tunable properties, silicon nano-crystals (NC) are currently being investigated. Quantum confinement can generally be employed for size-dependent band-gap tuning at dimensions smaller than the Bohr radius (∼5 nm for silicon). At the nano-meter scale, however, increased surface-to-volume ratio makes the surface effects dominant. Specifically, in Si-SiO 2 core-shell semiconductor NCs the interfacial transition layer causes peculiar electronic and optical properties, because of the co-existence of intermediate oxidation states of silicon (Si n+ , n = 0–4). Due to the presence of the many factors involved, a comprehensive understanding of the optical properties of these NCs has not yet been achieved. In this work, Si-SiO 2 NCs with a diameter of 1.1 nm and covered by amorphous oxide shells with thicknesses between 2.5 and 4.75 Å are comprehensively studied, employing density functional theory calculations. It is shown that with increased oxide shell thickness, the low-energy part of the optical transition spectrum of the NC is red shifted and attenuated. Moreover, the absorption coefficient is increased in the high-energy part of the spectrum which corresponds to SiO 2 transitions. Structural examinations indicate a larger compressive stress on the central silicon cluster with a thicker oxide shell. Examination of the local density of states reveals the migration of frontier molecular orbitals from the oxide shell into the silicon core with the increase of silica shell thickness. The optical and electrical properties are explained through the analysis of the density of states and the spatial distribution of silicon sub-oxide species.

  14. Extremely large magnetoresistance and electronic structure of TmSb

    Science.gov (United States)

    Wang, Yi-Yan; Zhang, Hongyun; Lu, Xiao-Qin; Sun, Lin-Lin; Xu, Sheng; Lu, Zhong-Yi; Liu, Kai; Zhou, Shuyun; Xia, Tian-Long

    2018-02-01

    We report the magnetotransport properties and the electronic structure of TmSb. TmSb exhibits extremely large transverse magnetoresistance and Shubnikov-de Haas (SdH) oscillation at low temperature and high magnetic field. Interestingly, the split of Fermi surfaces induced by the nonsymmetric spin-orbit interaction has been observed from SdH oscillation. The analysis of the angle-dependent SdH oscillation illustrates the contribution of each Fermi surface to the conductivity. The electronic structure revealed by angle-resolved photoemission spectroscopy (ARPES) and first-principles calculations demonstrates a gap at the X point and the absence of band inversion. Combined with the trivial Berry phase extracted from SdH oscillation and the nearly equal concentrations of electron and hole from Hall measurements, it is suggested that TmSb is a topologically trivial semimetal and the observed XMR originates from the electron-hole compensation and high mobility.

  15. The Multiplex Dependency Structure of Financial Markets

    Directory of Open Access Journals (Sweden)

    Nicolò Musmeci

    2017-01-01

    Full Text Available We propose here a multiplex network approach to investigate simultaneously different types of dependency in complex datasets. In particular, we consider multiplex networks made of four layers corresponding, respectively, to linear, nonlinear, tail, and partial correlations among a set of financial time series. We construct the sparse graph on each layer using a standard network filtering procedure, and we then analyse the structural properties of the obtained multiplex networks. The study of the time evolution of the multiplex constructed from financial data uncovers important changes in intrinsically multiplex properties of the network, and such changes are associated with periods of financial stress. We observe that some features are unique to the multiplex structure and would not be visible otherwise by the separate analysis of the single-layer networks corresponding to each dependency measure.

  16. The Electronic Structure of Heavy Element Complexes

    Energy Technology Data Exchange (ETDEWEB)

    Bursten, Bruce E.

    2000-07-25

    The area of study is the bonding in heavy element complexes, and the application of more sophisticated electronic structure theories. Progress is recounted in several areas: (a) technological advances and current methodologies - Relativistic effects are extremely important in gaining an understanding of the electronic structure of compounds of the actinides, transactinides, and other heavy elements. Therefore, a major part of the continual benchmarking was the proper inclusion of the appropriate relativistic effects for the properties under study. (b) specific applications - These include organoactinide sandwich complexes, CO activation by actinide atoms, and theoretical studies of molecules of the transactinide elements. Finally, specific directions in proposed research are described.

  17. Atomic and electronic structures of novel silicon surface structures

    Energy Technology Data Exchange (ETDEWEB)

    Terry, J.H. Jr.

    1997-03-01

    The modification of silicon surfaces is presently of great interest to the semiconductor device community. Three distinct areas are the subject of inquiry: first, modification of the silicon electronic structure; second, passivation of the silicon surface; and third, functionalization of the silicon surface. It is believed that surface modification of these types will lead to useful electronic devices by pairing these modified surfaces with traditional silicon device technology. Therefore, silicon wafers with modified electronic structure (light-emitting porous silicon), passivated surfaces (H-Si(111), Cl-Si(111), Alkyl-Si(111)), and functionalized surfaces (Alkyl-Si(111)) have been studied in order to determine the fundamental properties of surface geometry and electronic structure using synchrotron radiation-based techniques.

  18. Complex band structure and electronic transmission eigenchannels

    DEFF Research Database (Denmark)

    Jensen, Anders; Strange, Mikkel; Smidstrup, Soren

    2017-01-01

    molecular junctions. The molecular junctions show that both the length dependence of the total transmission and the individual transmission eigenvalues can be, almost always, found through the complex band structure. The complex band structure of the semi-conducting material, however, does not predict...

  19. Structural stability and electronic structure of YCu ductile ...

    African Journals Online (AJOL)

    We investigate the structural, elastic and electronic properties of cubic YCu intermetallic compound. Which crystallize in the CsCl- B2 type structure, the investigated using the first principle full potential linearized augmented plane wave method (FP-LAPW) within density functional Theory (DFT). We used generalized ...

  20. Intensity dependence of electron gas kinetics in a laser corona

    Directory of Open Access Journals (Sweden)

    Mašek Martin

    2013-11-01

    Full Text Available In various experimental situations relevant to the laser fusion, such as plasma near the light entrance holes of hohlraum in the indirect drive experiments or more recently in the shock ignition direct drive a relatively long underdense plasma of corona type is encountered, which is subject to an intense nanosecond laser beam. The plasma is only weakly collisional and thus in the electron phase space a complicated kinetic evolution is going on, which is taking the electron gas fairly far from the thermal equilibrium and contributes to its unstable behaviour. These phenomena impede the absorption and thermalization of the incoming laser energy, create groups of fast electrons and also may lead to a non-linear reflection of the heating laser beam. One of the key processes leading to the electron acceleration is the stimulated Raman scattering (SRS in its non-linear phase. The SRS in the presence of electron-ion collisions requires a certain threshold intensity above which the mentioned non-dissipative phenomena can occur and develop to the stage, where they may become unpleasant for the fusion experiments. To assess this intensity limit a computational model has been developed based on the Vlasov-Maxwell kinetics describing such a plasma in 1D geometry. At a relatively high intensity of 1016 W/cm2 a number of non-linear phenomena are predicted by the code such as a saturation of Landau damping, which is then translated in an unfavourable time dependence of the reflected light intensity and formation of accelerated electron groups due to the electron trapping. The purpose of the present contribution is to map the intensity dependence of this non-linear development with the aim of assessing its weight in fusion relevant situations.

  1. Direction dependent structures in general relativity

    International Nuclear Information System (INIS)

    Herberthson, M.

    1993-01-01

    This thesis deals with, within the theory of general relativity, asymptotic properties of certain types of space-times. Using conformal transformations, it is possible to describe asymptotic properties of a physical space-time in terms of the local behaviour of the new, rescaled space-time. One then uses so called direction dependent structures. We present two such structures and applications to them. One structure is used in the study of spacelike (or spatial) infinity. We discuss the asymptotic conditions on the gravitational and the electromagnetic field, especially the conditions put on directions corresponding to future and past null infinity. It is shown that these fields have desired physical properties. The other structure is used in connection with timelike infinity. Using this structure, we suggest a new definition of timelike infinity. This definition differs significantly from earlier definitions, and leads to the concept of asymptotically stationary space-times. We also suggest a definition of asymptotic flatness at future null infinity, and a definition of a black hole which is, in a sense, local. Both of these definitions fit nicely into the structure. (24 refs.)

  2. Electronic structure and properties of hydroxyalkyl radicals

    International Nuclear Information System (INIS)

    Kosobutskij, V.S.; Majboroda, V.D.; Petryaev, E.P.

    1989-01-01

    Quantum-chemical calculation using the MNDo method of hydroxymethyl and hydroxyethyl radicals and corresponding anion-radicals is made. Electron structure of radical particles differs considerably from the structure of initial alcohols. From the viewpoint of perturbation theory of molecular orbitals it is shown that noncoupled electron in hydroxyalkyl radicals and radical-anions occupies the loosening orbital. For this reason the above-mentioned particles easily enter the reactions of electron transfer on the acceptor and are not active in reactions of break-off and addition via binary bond. Theoretical concepts are confirmed by experimental data, obtained when studying gamma-radiolysis of methanol solution in water and in 5M NaOH aqueous solution (dose rate is 0.478 Gy/s, dose range is 0.796-4.293 kGy)

  3. Structure refinement from precession electron diffraction data.

    Science.gov (United States)

    Palatinus, Lukáš; Jacob, Damien; Cuvillier, Priscille; Klementová, Mariana; Sinkler, Wharton; Marks, Laurence D

    2013-03-01

    Electron diffraction is a unique tool for analysing the crystal structures of very small crystals. In particular, precession electron diffraction has been shown to be a useful method for ab initio structure solution. In this work it is demonstrated that precession electron diffraction data can also be successfully used for structure refinement, if the dynamical theory of diffraction is used for the calculation of diffracted intensities. The method is demonstrated on data from three materials - silicon, orthopyroxene (Mg,Fe)(2)Si(2)O(6) and gallium-indium tin oxide (Ga,In)(4)Sn(2)O(10). In particular, it is shown that atomic occupancies of mixed crystallographic sites can be refined to an accuracy approaching X-ray or neutron diffraction methods. In comparison with conventional electron diffraction data, the refinement against precession diffraction data yields significantly lower figures of merit, higher accuracy of refined parameters, much broader radii of convergence, especially for the thickness and orientation of the sample, and significantly reduced correlations between the structure parameters. The full dynamical refinement is compared with refinement using kinematical and two-beam approximations, and is shown to be superior to the latter two.

  4. The electronic structure of antiferromagnetic chromium

    DEFF Research Database (Denmark)

    Skriver, Hans Lomholt

    1981-01-01

    The author has used the local spin density formalism to perform self-consistent calculations of the electronic structure of chromium in the non-magnetic and commensurate antiferromagnetic phases, as a function of the lattice parameter. A change of a few per cent in the atomic radius brings...

  5. Electronic structure of Fe-based superconductors

    Indian Academy of Sciences (India)

    2015-05-29

    May 29, 2015 ... Fe-based superconductors have drawn much attention during the last decade due to the presence of superconductivity in materials containing the magnetic element, Fe, and the coexistence of superconductivity and magnetism. Extensive study of the electronic structure of these systems suggested the ...

  6. Electronic structure of MgB 2

    Indian Academy of Sciences (India)

    Results of ab initio electronic structure calculations on the compound MgB2 using the FPLAPW method employing GGA for the exchange-correlation energy are presented. Total energy minimization enables us to estimate the equilibrium volume, / ratio and the bulk modulus, all of which are in excellent agreement with ...

  7. Electron conductance in curved quantum structures

    DEFF Research Database (Denmark)

    Willatzen, Morten; Gravesen, Jens

    2010-01-01

    A differential-geometry analysis is employed to investigate the transmission of electrons through a curved quantum-wire structure. Although the problem is a three-dimensional spatial problem, the Schrodinger equation can be separated into three general coordinates. Hence, the proposed method...

  8. Synthesis, spectroscopic characterization and electronic structure of ...

    Indian Academy of Sciences (India)

    Unknown

    Copper(I) carbene complex; carbene complex synthesis; Cu(I)–carbene electronic structure. 1. Introduction. Metal carbene complexes are arguably the most ver- satile organometallic reagents that have been devel- oped for organic synthesis.1 Different reactions of these complexes have been reported since their dis-.

  9. Electronic structure of MgB2

    Indian Academy of Sciences (India)

    Boron isotope effect [2] has been observed in MgB2 re- vealing that the pairing mechanism leading to superconductivity is of phononic origin. The electronic band structure combined with strong coupling superconductivity theory can therefore be expected to give a good quantitative description of this compound. Motivated.

  10. Electronic structures of ruthenium complexes encircling non ...

    Indian Academy of Sciences (India)

    Electronic structural forms of selected mononuclear and dinuclear ruthenium complexes encompassing redox non-innocent terminal as well as bridging ligands have been addressed. The sensitive valence and spin situations of the complexes have been established in the native and accessible redox states via detailed ...

  11. Electronic structure of Fe-based superconductors

    Indian Academy of Sciences (India)

    Abstract. Fe-based superconductors have drawn much attention during the last decade due to the presence of superconductivity in materials containing the magnetic element, Fe, and the coexistence of superconductivity and magnetism. Extensive study of the electronic structure of these systems suggested the dominant ...

  12. Electronic structure of MgB2

    Indian Academy of Sciences (India)

    Abstract. Results of ab initio electronic structure calculations on the compound MgB2 using the. FPLAPW method employing GGA for the exchange-correlation energy are presented. Total energy minimization enables us to estimate the equilibrium volume, c/a ratio and the bulk modulus, all of which are in excellent ...

  13. THEORETICAL STUDY ON ELECTRONIC STRUCTURES AND ...

    African Journals Online (AJOL)

    THEORETICAL STUDY ON ELECTRONIC STRUCTURES AND SPECTROSCOPY OF TRIARYLBORANE SUBSTITUTED BY THIOPHENE. ... Also, the 13C chemical shifts of the carbon atoms on the phenyl rings in these compounds are upfield relative to those of the same carbon atoms in the parent compound.

  14. Orientation-dependent imaging of electronically excited quantum dots

    Science.gov (United States)

    Nguyen, Duc; Goings, Joshua J.; Nguyen, Huy A.; Lyding, Joseph; Li, Xiaosong; Gruebele, Martin

    2018-02-01

    We previously demonstrated that we can image electronic excitations of quantum dots by single-molecule absorption scanning tunneling microscopy (SMA-STM). With this technique, a modulated laser beam periodically saturates an electronic transition of a single nanoparticle, and the resulting tunneling current modulation ΔI(x0, y0) maps out the SMA-STM image. In this paper, we first derive the basic theory to calculate ΔI(x0, y0) in the one-electron approximation. For near-resonant tunneling through an empty orbital "i" of the nanostructure, the SMA-STM signal is approximately proportional to the electron density |φi) (x0,y0)|imaged. We then show experimentally that we can nudge quantum dots on the surface and roll them, thus imaging excited state electronic structure of a single quantum dot at different orientations. We use density functional theory to model ODMs at various orientations, for qualitative comparison with the SMA-STM experiment. The model demonstrates that our experimentally observed signal monitors excited states, localized by defects near the surface of an individual quantum dot. The sub-nanometer super-resolution imaging technique demonstrated here could become useful for mapping out the three-dimensional structure of excited states localized by defects within nanomaterials.

  15. Size-dependent electronic properties of metal nanostructures

    Indian Academy of Sciences (India)

    Table of contents. Size-dependent electronic properties of metal nanostructures · Slide 2 · Slide 3 · Slide 4 · Slide 5 · Slide 6 · Slide 7 · Slide 8 · Slide 9 · Slide 10 · Slide 11 · Slide 12 · Slide 13 · Slide 14 · Slide 15 · Slide 16 · Slide 17 · Slide 18 · Slide 19 · Nanocrystalline film at liquid-liquid interface · Slide 21 · Slide 22.

  16. Water channel structures analysed by electron crystallography.

    Science.gov (United States)

    Tani, Kazutoshi; Fujiyoshi, Yoshinori

    2014-05-01

    The mechanisms underlying water transport through aquaporin (AQP) have been debated for two decades. The water permeation phenomenon of AQP seems inexplicable because the Grotthuss mechanism does not allow for simultaneous fast water permeability and inhibition of proton transfer through the hydrogen bonds of water molecules. The AQP1 structure determined by electron crystallography provided the first insights into the proton exclusion mechanism despite fast water permeation. Although several studies have provided clues about the mechanism based on the AQP structure, each proposed mechanism remains incomplete. The present review is focused on AQP function and structure solved by electron crystallography in an attempt to fill the gaps between the findings in the absence and presence of lipids. Many AQP structures can be superimposed regardless of the determination method. The AQP fold is preserved even under conditions lacking lipids, but the water arrangement in the channel pore differs. The differences might be explained by dipole moments formed by the two short helices in the lipid bilayer. In addition, structure analyses of double-layered two-dimensional crystals of AQP suggest an array formation and cell adhesive function. Electron crystallography findings not only have contributed to resolve some of the water permeation mechanisms, but have also elucidated the multiple functions of AQPs in the membrane. The roles of AQPs in the brain remain obscure, but their multiple activities might be important in the regulation of brain and other biological functions. This article is part of a Special Issue entitled Aquaporins. © 2013.

  17. Density functional study on size-dependent structures, stabilities, electronic and magnetic properties of Au(n)M (M = Al and Si, n = 1-9) clusters: comparison with pure gold clusters.

    Science.gov (United States)

    Li, Yan-Fang; Mao, Ai-Jie; Li, Yang; Kuang, Xiao-Yu

    2012-07-01

    The density functional theory (DFT) method has been employed to systematically investigate the geometrical structures, relative stabilities, and electronic and magnetic properties of Au(n)M (M = Al and Si, n = 1-9) clusters for clarifying the effect of Al(Si) modulation on the gold nanostructures. Of all the clusters studied, the most stable configurations adopt a three-dimensional structure for Au(n)Al at n = 4-8 and Au(n)Si at n = 3-9, while for pure gold systems, no three-dimensional lowest energy structures are obtained. Through a careful analysis of the fragmentation energy, second-order difference of energy, HOMO-LUMO energy gap, and magnetic moment as a function of cluster size, an odd-even alternative phenomenon has been observed. The results show that the clusters with even-number valence electrons have a higher relative stability, but lower magnetic moments. Furthermore, Al(Si) doping is found to enhance the stabilities of gold frameworks. In addition, the charge analysis has been given to understand the different effects of individual doped atom on electronic properties and compared further.

  18. Electron Tunneling in Lithium Ammonia Solutions Probed by Frequency-Dependent Electron-Spin Relaxation Studies

    Science.gov (United States)

    Maeda, Kiminori; Lodge, Matthew T.J.; Harmer, Jeffrey; Freed, Jack H.; Edwards, Peter P.

    2012-01-01

    Electron transfer or quantum tunneling dynamics for excess or solvated electrons in dilute lithium-ammonia solutions have been studied by pulse electron paramagnetic resonance (EPR) spectroscopy at both X- (9.7 GHz) and W-band (94 GHz) frequencies. The electron spin-lattice (T1) and spin-spin (T2) relaxation data indicate an extremely fast transfer or quantum tunneling rate of the solvated electron in these solutions which serves to modulate the hyperfine (Fermi-contact) interaction with nitrogen nuclei in the solvation shells of ammonia molecules surrounding the localized, solvated electron. The donor and acceptor states of the solvated electron in these solutions are the initial and final electron solvation sites found before, and after, the transfer or tunneling process. To interpret and model our electron spin relaxation data from the two observation EPR frequencies requires a consideration of a multi-exponential correlation function. The electron transfer or tunneling process that we monitor through the correlation time of the nitrogen Fermi-contact interaction has a time scale of (1–10)×10−12 s over a temperature range 230–290K in our most dilute solution of lithium in ammonia. Two types of electron-solvent interaction mechanisms are proposed to account for our experimental findings. The dominant electron spin relaxation mechanism results from an electron tunneling process characterized by a variable donor-acceptor distance or range (consistent with such a rapidly fluctuating liquid structure) in which the solvent shell that ultimately accepts the transferring electron is formed from random, thermal fluctuations of the liquid structure in, and around, a natural hole or Bjerrum-like defect vacancy in the liquid. Following transfer and capture of the tunneling electron, further solvent-cage relaxation with a timescale of ca. 10−13 s results in a minor contribution to the electron spin relaxation times. This investigation illustrates the great potential

  19. Electron tunneling in lithium-ammonia solutions probed by frequency-dependent electron spin relaxation studies.

    Science.gov (United States)

    Maeda, Kiminori; Lodge, Matthew T J; Harmer, Jeffrey; Freed, Jack H; Edwards, Peter P

    2012-06-06

    Electron transfer or quantum tunneling dynamics for excess or solvated electrons in dilute lithium-ammonia solutions have been studied by pulse electron paramagnetic resonance (EPR) spectroscopy at both X- (9.7 GHz) and W-band (94 GHz) frequencies. The electron spin-lattice (T(1)) and spin-spin (T(2)) relaxation data indicate an extremely fast transfer or quantum tunneling rate of the solvated electron in these solutions which serves to modulate the hyperfine (Fermi-contact) interaction with nitrogen nuclei in the solvation shells of ammonia molecules surrounding the localized, solvated electron. The donor and acceptor states of the solvated electron in these solutions are the initial and final electron solvation sites found before, and after, the transfer or tunneling process. To interpret and model our electron spin relaxation data from the two observation EPR frequencies requires a consideration of a multiexponential correlation function. The electron transfer or tunneling process that we monitor through the correlation time of the nitrogen Fermi-contact interaction has a time scale of (1-10) × 10(-12) s over a temperature range 230-290 K in our most dilute solution of lithium in ammonia. Two types of electron-solvent interaction mechanisms are proposed to account for our experimental findings. The dominant electron spin relaxation mechanism results from an electron tunneling process characterized by a variable donor-acceptor distance or range (consistent with such a rapidly fluctuating liquid structure) in which the solvent shell that ultimately accepts the transferring electron is formed from random, thermal fluctuations of the liquid structure in, and around, a natural hole or Bjerrum-like defect vacancy in the liquid. Following transfer and capture of the tunneling electron, further solvent-cage relaxation with a time scale of ∼10(-13) s results in a minor contribution to the electron spin relaxation times. This investigation illustrates the great

  20. Electronic structure and electron momentum density in TiSi

    Energy Technology Data Exchange (ETDEWEB)

    Ghaleb, A.M. [Department of Physics, College of Science, University of Kirkuk, Kirkuk (Iraq); Mohammad, F.M. [Department of Physics, College of Science, University of Tikreet, Tikreet (Iraq); Sahariya, Jagrati [Department of Physics, University College of Science, M.L. Sukhadia University, Udaipur 313001, Rajasthan (India); Sharma, Mukesh [Physics Division, Forensic Science Laboratory, Jaipur, Rajasthan (India); Ahuja, B.L., E-mail: blahuja@yahoo.com [Department of Physics, University College of Science, M.L. Sukhadia University, Udaipur 313001, Rajasthan (India)

    2013-03-01

    We report the electron momentum density in titanium monosilicide using {sup 241}Am Compton spectrometer. Experimental Compton profile has been compared with the theoretical profiles computed using linear combination of atomic orbitals (LCAO). The energy bands, density of states and Fermi surface structures of TiSi are reported using the LCAO and the full potential linearized augmented plane wave methods. Theoretical anisotropies in directional Compton profiles are interpreted in terms of energy bands. To confirm the conducting behavior, we also report the real space analysis of experimental Compton profile of TiSi.

  1. Electronic structure and electron momentum density in TiSi

    International Nuclear Information System (INIS)

    Ghaleb, A.M.; Mohammad, F.M.; Sahariya, Jagrati; Sharma, Mukesh; Ahuja, B.L.

    2013-01-01

    We report the electron momentum density in titanium monosilicide using 241 Am Compton spectrometer. Experimental Compton profile has been compared with the theoretical profiles computed using linear combination of atomic orbitals (LCAO). The energy bands, density of states and Fermi surface structures of TiSi are reported using the LCAO and the full potential linearized augmented plane wave methods. Theoretical anisotropies in directional Compton profiles are interpreted in terms of energy bands. To confirm the conducting behavior, we also report the real space analysis of experimental Compton profile of TiSi

  2. Bias-dependent oscillatory electron transport of monatomic sulfur chains

    KAUST Repository

    Yu, Jing-Xin

    2012-01-01

    The bias-dependent oscillatory electron transport of monatomic sulfur chains sandwiched between gold electrodes is investigated with density functional theory and non-equilibrium Green\\'s function method. At zero bias, in contrast to the typical odd-even oscillations observed in most metallic chains, we find that the conductance oscillates with a period of four atoms. However, as the bias voltage is increased the current displays a two-atom periodicity. This emerges gradually, first for the longer chains and then, at voltages larger than 0.7 V, for lengths. The oscillatory behaviors are analyzed by the density of states and the energy-dependent and bias-dependent transmission coefficients. © 2012 American Institute of Physics.

  3. Time-dependent aspects of electron degradation: 4, Subexcitation electrons in nitrogen and carbon dioxide

    International Nuclear Information System (INIS)

    Kimura, Mineo; Inokuti, Mitio; Kowari, Ken-ichi; Dillon, M.A.; Pagnamenta, A.

    1988-01-01

    We discuss here the temporal behavior of subexcitation electrons and the yields of products due to these subexcitation electrons. Our examples concern cases in which resonance scattering of electrons occurs, such as vibrational and rotational excitation in N 2 and negative-ion formation in CO 2 . One focus of the present work is a test of the continuous-slowing-down-approximation (CSDA) which we compare to the full solution of the time-dependent Spencer-Fano theory, which has been developed recently. 11 refs., 6 figs., 1 tab

  4. Electrons and photons in periodic structures

    DEFF Research Database (Denmark)

    Pedersen, Jesper Goor

    This thesis concerns various theoretical proposals for engineering dispersion relations of photons and electrons for particular applications. The common concept is the use of a periodic modulation to induce new phenomena on length scales comparable with the periodicity of the modulation...... periodic modulation of an electron gas leads to the emergence of localized defect states with energies within the band gap, where no propagating modes exist. Secondly, the divergence of the photonic density of states near a photonic band gap leads to strongly modified light-matter interactions, which has...... applications both in terms of spontaneous emission control and for slow light propagation. We first consider antidot lattices, periodic modulations of the potential of an electron gas. We demonstrate that such structures may serve as an interesting platform for quantum information processing. In particular, we...

  5. Electronic Structure of Strongly Correlated Materials

    CERN Document Server

    Anisimov, Vladimir

    2010-01-01

    Electronic structure and physical properties of strongly correlated materials containing elements with partially filled 3d, 4d, 4f and 5f electronic shells is analyzed by Dynamical Mean-Field Theory (DMFT). DMFT is the most universal and effective tool used for the theoretical investigation of electronic states with strong correlation effects. In the present book the basics of the method are given and its application to various material classes is shown. The book is aimed at a broad readership: theoretical physicists and experimentalists studying strongly correlated systems. It also serves as a handbook for students and all those who want to be acquainted with fast developing filed of condensed matter physics.

  6. Electronic band structures of binary skutterudites

    Energy Technology Data Exchange (ETDEWEB)

    Khan, Banaras [Center for Computational Materials Science, University of Malakand, Chakdara (Pakistan); Department of Physics, University of Malakand, Chakdara (Pakistan); Aliabad, H.A. Rahnamaye [Department of Physics, Hakim Sabzevari University, Sabzevar (Iran, Islamic Republic of); Saifullah [Center for Computational Materials Science, University of Malakand, Chakdara (Pakistan); Department of Physics, University of Malakand, Chakdara (Pakistan); Jalali-Asadabadi, S. [Department of Physics, Faculty of Science, University of Isfahan (UI), 81744 Isfahan (Iran, Islamic Republic of); Khan, Imad [Center for Computational Materials Science, University of Malakand, Chakdara (Pakistan); Department of Physics, University of Malakand, Chakdara (Pakistan); Ahmad, Iftikhar, E-mail: ahma5532@gmail.com [Center for Computational Materials Science, University of Malakand, Chakdara (Pakistan); Department of Physics, University of Malakand, Chakdara (Pakistan)

    2015-10-25

    The electronic properties of complex binary skutterudites, MX{sub 3} (M = Co, Rh, Ir; X = P, As, Sb) are explored, using various density functional theory (DFT) based theoretical approaches including Green's Function (GW) as well as regular and non-regular Tran Blaha modified Becke Jhonson (TB-mBJ) methods. The wide range of calculated bandgap values for each compound of this skutterudites family confirm that they are theoretically as challenging as their experimental studies. The computationally expensive GW method, which is generally assume to be efficient in the reproduction of the experimental bandgaps, is also not very successful in the calculation of bandgaps. In this article, the issue of the theoretical bandgaps of these compounds is resolved by reproducing the accurate experimental bandgaps, using the recently developed non-regular TB-mBJ approach, based on DFT. The effectiveness of this technique is due to the fact that a large volume of the binary skutterudite crystal is empty and hence quite large proportion of electrons lie outside of the atomic spheres, where unlike LDA and GGA which are poor in the treatment of these electrons, this technique properly treats these electrons and hence reproduces the clear electronic picture of these compounds. - Highlights: • Theoretical and experimental electronic band structures of binary skutterudites are reviewed. • The literature reveals that none of the existing theoretical results are consistent with the experiments. • GW, regular and non-regular TB-mBJ methods are used to reproduce the correct results. • The GW and regular TB-mBJ results are better than the available results in literature. • However, non-regular TB-mBJ reproduces the correct experimental band structures.

  7. Electronic band structures of binary skutterudites

    International Nuclear Information System (INIS)

    Khan, Banaras; Aliabad, H.A. Rahnamaye; Saifullah; Jalali-Asadabadi, S.; Khan, Imad; Ahmad, Iftikhar

    2015-01-01

    The electronic properties of complex binary skutterudites, MX 3 (M = Co, Rh, Ir; X = P, As, Sb) are explored, using various density functional theory (DFT) based theoretical approaches including Green's Function (GW) as well as regular and non-regular Tran Blaha modified Becke Jhonson (TB-mBJ) methods. The wide range of calculated bandgap values for each compound of this skutterudites family confirm that they are theoretically as challenging as their experimental studies. The computationally expensive GW method, which is generally assume to be efficient in the reproduction of the experimental bandgaps, is also not very successful in the calculation of bandgaps. In this article, the issue of the theoretical bandgaps of these compounds is resolved by reproducing the accurate experimental bandgaps, using the recently developed non-regular TB-mBJ approach, based on DFT. The effectiveness of this technique is due to the fact that a large volume of the binary skutterudite crystal is empty and hence quite large proportion of electrons lie outside of the atomic spheres, where unlike LDA and GGA which are poor in the treatment of these electrons, this technique properly treats these electrons and hence reproduces the clear electronic picture of these compounds. - Highlights: • Theoretical and experimental electronic band structures of binary skutterudites are reviewed. • The literature reveals that none of the existing theoretical results are consistent with the experiments. • GW, regular and non-regular TB-mBJ methods are used to reproduce the correct results. • The GW and regular TB-mBJ results are better than the available results in literature. • However, non-regular TB-mBJ reproduces the correct experimental band structures

  8. Dependability in electronic systems mitigation of hardware failures, soft errors, and electro-magnetic disturbances

    CERN Document Server

    Kanekawa, Nobuyasu; Suga, Takashi; Uematsu, Yutaka

    2011-01-01

    Dependability in Electronic Systems presents practical applications for dependable electronic systems, such as train control, automotive control systems and network servers/routers. Readers will find an overview of dependability, enabling them to select the best choice for maximum results.

  9. Structural and electronic properties of thallium compounds

    Science.gov (United States)

    Paliwal, Neetu; Srivastava, Vipul

    2016-05-01

    The tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA has been used to calculate structural and electronic properties of thallium pnictides TlX (X=Sb, Bi) at high pressure. As a function of volume, the total energy is evaluated. Apart from this, the lattice parameter (a0), bulk modulus (B0), band structure (BS) and density of states (DOS) are calculated. From energy band diagram we observed metallic behaviour in TlSb and TlBi compounds. The values of equilibrium lattice constants and bulk modulus are agreed well with the available data.

  10. Structural and electronic properties of thallium compounds

    Energy Technology Data Exchange (ETDEWEB)

    Paliwal, Neetu, E-mail: neetumanish@gmail.com [Department of Physics, AISECT University Bhopal, 464993 (India); Srivastava, Vipul [Department of Engineering Physics, NRI Institute of Research & Technology, Raisen Road, Bhopal, 462021 (India)

    2016-05-06

    The tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA has been used to calculate structural and electronic properties of thallium pnictides TlX (X=Sb, Bi) at high pressure. As a function of volume, the total energy is evaluated. Apart from this, the lattice parameter (a{sub 0}), bulk modulus (B{sub 0}), band structure (BS) and density of states (DOS) are calculated. From energy band diagram we observed metallic behaviour in TlSb and TlBi compounds. The values of equilibrium lattice constants and bulk modulus are agreed well with the available data.

  11. Structural dynamics of electronic and photonic systems

    CERN Document Server

    Suhir, Ephraim; Steinberg, David S

    2011-01-01

    The proposed book will offer comprehensive and versatile methodologies and recommendations on how to determine dynamic characteristics of typical micro- and opto-electronic structural elements (printed circuit boards, solder joints, heavy devices, etc.) and how to design a viable and reliable structure that would be able to withstand high-level dynamic loading. Particular attention will be given to portable devices and systems designed for operation in harsh environments (such as automotive, aerospace, military, etc.)  In-depth discussion from a mechanical engineer's viewpoint will be conducte

  12. Temperature dependence of electronic transport property in ferroelectric polymer films

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, X.L.; Wang, J.L., E-mail: jlwang@mail.sitp.ac.cn; Tian, B.B.; Liu, B.L.; Zou, Y.H.; Wang, X.D.; Sun, S.; Sun, J.L., E-mail: jlsun@mail.sitp.ac.cn; Meng, X.J.; Chu, J.H.

    2014-10-15

    Highlights: • The ferroelectric polymer was fabricated by Langmuir–Blodgett method. • The electrons as the dominant injected carrier were conformed in the ferroelectric polymer films. • The leakage current conduction mechanisms in ferroelectric polymer were investigated. - Abstract: The leakage current mechanism of ferroelectric copolymer of polyvinylidene fluoride with trifluoroethylene prepared by Langmuir–Blodgett was investigated in the temperature range from 100 K to 350 K. The electron as the dominant injected carrier was observed in the ferroelectric copolymer films. The transport mechanisms in copolymer strongly depend on the temperature and applied voltage. From 100 K to 200 K, Schottky emission dominates the conduction. With temperature increasing, the Frenkel–Poole emission instead of the Schottky emission to conduct the carrier transport. When the temperature gets to 260 K, the leakage current becomes independent of temperature, and the space charge limited current conduction was observed.

  13. Momentum distribution dependence of induced electron-cyclotron emission

    International Nuclear Information System (INIS)

    Ziebell, L.F.; Dillenburg, D.

    1983-01-01

    The dependence of the electron-cyclotron wave amplification in an inhomogeneous plasma slab on the electron momentum distribution is investigated. Two types of distributions are considered, both featuring a loss cone and a Maxwellian component. It is shown that the perpendicular emission at the fundamental frequency is in general greatly reduced by the presence of a Maxwellian component and situations occur in which a layer in the slab very effectively absorbs all the radiation amplified elsewhere. The transition from the pure loss cone to the pure Maxwellian case is accompanied by a peculiar behaviour of the dielectric tensor components, which may invalidate the geometrical optics approximation in the calculation of the emission and the commonly held belief that the real part of the refractive index is insensitive to the shape of the momentum distribution function. (Author) [pt

  14. Electronic structure and electron energy-loss spectroscopy of ZrO2 zirconia

    Science.gov (United States)

    Dash, L. K.; Vast, Nathalie; Baranek, Philippe; Cheynet, Marie-Claude; Reining, Lucia

    2004-12-01

    The atomic and electronic structures of zirconia are calculated within density functional theory, and their evolution is analyzed as the crystal-field symmetry changes from tetrahedral [cubic (c-ZrO2) and tetragonal (t-ZrO2) phases] to octahedral (hypothetical rutile ZrO2 ), to a mixing of these symmetries (monoclinic phase, m-ZrO2 ). We find that the theoretical bulk modulus in c-ZrO2 is 30% larger than the experimental value, showing that the introduction of yttria in zirconia has a significant effect. Electronic structure fingerprints which characterize each phase from their electronic spectra are identified. We have carried out electron energy-loss spectroscopy experiments at low momentum transfer and compared these results to the theoretical spectra calculated within the random phase approximation. We show a dependence of the valence and 4p ( N2,3 edge) plasmons on the crystal structure, the dependence of the latter being brought into the spectra by local-field effects. Last, we attribute low energy excitations observed in EELS of m-ZrO2 to defect states 2eV above the top of the intrinsic valence band, and the EELS fundamental band gap value is reconciled with the 5.2 or 5.8eV gaps determined by vacuum ultraviolet spectroscopy.

  15. Spectral-Product Methods for Electronic Structure Calculations (Preprint)

    National Research Council Canada - National Science Library

    Langhoff, P. W; Mills, J. E; Boatz, J. A

    2006-01-01

    .... The spectral-product approach to molecular electronic structure avoids the repeated evaluations of the one- and two-electron integrals required in construction of polyatomic Hamiltonian matrices...

  16. Spectral-Product Methods for Electronic Structure Calculations (Postprint)

    National Research Council Canada - National Science Library

    Langhoff, P. W; Hinde, R. J; Mills, J. D; Boatz, J. A

    2007-01-01

    .... The spectral-product approach to molecular electronic structure avoids the repeated evaluations of the one- and two-electron integrals required in construction of polyatomic Hamiltonian matrices...

  17. Correlated electronic structure of CeN

    Energy Technology Data Exchange (ETDEWEB)

    Panda, S.K., E-mail: swarup.panda@physics.uu.se [Department of Physics and Astronomy, Uppsala University, P.O. Box 516, SE-751 20 Uppsala (Sweden); Di Marco, I. [Department of Physics and Astronomy, Uppsala University, P.O. Box 516, SE-751 20 Uppsala (Sweden); Delin, A. [Department of Physics and Astronomy, Uppsala University, P.O. Box 516, SE-751 20 Uppsala (Sweden); KTH Royal Institute of Technology, School of Information and Communication Technology, Department of Materials and Nano Physics, Electrum 229, SE-164 40 Kista (Sweden); KTH Royal Institute of Technology, Swedish e-Science Research Center (SeRC), SE-100 44 Stockholm (Sweden); Eriksson, O., E-mail: olle.eriksson@physics.uu.se [Department of Physics and Astronomy, Uppsala University, P.O. Box 516, SE-751 20 Uppsala (Sweden)

    2016-04-15

    Highlights: • The electronic structure of CeN is studied within the GGA+DMFT approach using SPTF and Hubbard I approximation. • 4f spectral functions from SPTF and Hubbard I are coupled to explain the various spectroscopic manifestations of CeN. • The calculated XPS and BIS spectra show good agreement with the corresponding experimental spectra. • The contribution of the various l-states and the importance of cross-sections for the photoemission process are analyzed. - Abstract: We have studied in detail the electronic structure of CeN including spin orbit coupling (SOC) and electron–electron interaction, within the dynamical mean-field theory combined with density-functional theory in generalized gradient approximation (GGA+DMFT). The effective impurity problem has been solved through the spin-polarized T-matrix fluctuation-exchange (SPTF) solver and the Hubbard I approximation (HIA). The calculated l-projected atomic partial densities of states and the converged potential were used to obtain the X-ray-photoemission-spectra (XPS) and Bremstrahlung Isochromat spectra (BIS). Following the spirit of Gunnarsson–Schonhammer model, we have coupled the SPTF and HIA 4f spectral functions to explain the various spectroscopic manifestations of CeN. Our computed spectra in such a coupled scheme explain the experimental data remarkably well, establishing the validity of our theoretical model in analyzing the electronic structure of CeN. The contribution of the various l-states in the total spectra and the importance of cross sections are also analyzed in detail.

  18. Thermal transfer structures coupling electronics card(s) to coolant-cooled structure(s)

    Science.gov (United States)

    David, Milnes P; Graybill, David P; Iyengar, Madhusudan K; Kamath, Vinod; Kochuparambil, Bejoy J; Parida, Pritish R; Schmidt, Roger R

    2014-12-16

    Cooling apparatuses and coolant-cooled electronic systems are provided which include thermal transfer structures configured to engage with a spring force one or more electronics cards with docking of the electronics card(s) within a respective socket(s) of the electronic system. A thermal transfer structure of the cooling apparatus includes a thermal spreader having a first thermal conduction surface, and a thermally conductive spring assembly coupled to the conduction surface of the thermal spreader and positioned and configured to reside between and physically couple a first surface of an electronics card to the first surface of the thermal spreader with docking of the electronics card within a socket of the electronic system. The thermal transfer structure is, in one embodiment, metallurgically bonded to a coolant-cooled structure and facilitates transfer of heat from the electronics card to coolant flowing through the coolant-cooled structure.

  19. Time dependence of microsecond intense electron beam transport in gases

    International Nuclear Information System (INIS)

    Lucey, R.F. Jr.; Gilgenback, R.M.; Tucker, J.E.; Brake, M.L.; Enloe, C.L.; Repetti, T.E.

    1987-01-01

    The authors present results of long-pulse (0.5 μs) electron beam propagation in the ion focused regime (IFR). Electron beam parameters are 800 kV with several hundred amperes injected current. For injection into air (from 0.7 mTorr to 75 mTorr) and helium (from 14 mTorr to 227 mTorr) the authors observe a ''time-dependent propagation window'' in which efficient (up to 100%) propagation starts at a time comparable to the electron impact ionization time needed to achieve n/sub i/ -- (1/γ/sup 2/)n/sub eb/. The transport goes abruptly to zero about 50-150 ns after this initial propagation. This is followed by erratic propagation often consisting of numerous narrower pulses 10-40 ns wide. In these pulses the transported current can be 100% of the injected current, but is generally lower. As the fill pressure is increased, there are differences in the propagated beam pulse, which can be summarized as follows: 1) the temporal occurrence of the beam propagation window shifts to earlier times, 2) the propagated beam current has much faster risetimes, 3) a larger portion of the injected beam is propagated. Similar results are observed when the electron beam is propagated in helium. However, at a given pressure, the beam transport window occurs at later times and exhibits a slower risetime. These effects are consistent with electron beam-induced ionization. Experiments are being performed to determine if the observed beam instability is due to the ion hose instability or streaming instability

  20. Temperature dependent spin structures in Hexaferrite crystal

    Energy Technology Data Exchange (ETDEWEB)

    Chao, Y.C. [Center for Condensed Matter Sciences, National Taiwan University, Taipei 106, Taiwan (China); Lin, J.G., E-mail: jglin@ntu.edu.tw [Center for Condensed Matter Sciences, National Taiwan University, Taipei 106, Taiwan (China); Chun, S.H.; Kim, K.H. [Department of Physics and Astronomy, Seoul National University, Seoul 151-747 (Korea, Republic of)

    2016-01-01

    In this work, the Hexaferrite Ba{sub 0.5}Sr{sub 1.5}Zn{sub 2}Fe{sub 12}O{sub 22} (BSZFO) is studied due to its interesting characteristics of long-wavelength spin structure. Ferromagnetic resonance (FMR) is used to probe the magnetic states of BSZFO single crystal and its temperature dependence behavior is analyzed by decomposing the multiple lines of FMR spectra into various phases. Distinguished phase transition is observed at 110 K for one line, which is assigned to the ferro(ferri)-magnetic transition from non-collinear to collinear spin state. - Highlights: • For the first time Ferromagnetic Resonance is used to probe the local magnetic structure of Ba{sub 0.5}Sr{sub 1.5}Zn{sub 2}Fe{sub 12}O{sub 22.} • The multiphases in the single crystal is identified, which provides important information toward its future application for the magnetoelectric devices.

  1. Electromagnetic Radiation of Electrons in Periodic Structures

    CERN Document Server

    Potylitsyn, Alexander Petrovich

    2011-01-01

    Periodic magnetic structures (undulators) are widely used in accelerators to generate monochromatic undulator radiation (UR) in the range from far infrared to the hard X-ray region. Another periodic crystalline structure is used to produce quasimonochromatic polarized photon beams via the coherent bremsstrahlung mechanism (CBS). Due to such characteristics as monochromaticity, polarization and adjustability, these types of radiation is of large interest for applied and basic research of accelerator-emitted radiation. The book provides a detailed overview of the fundamental principles behind electromagnetic radiation emitted from accelerated charged particles (e.g. UR, CBS, radiation of fast electrons in Laser flash fields) as well as a unified description of relatively new radiation mechanisms which attracted great interest in recent years. This are the so-called polarization radiation excited by the Coulomb field of incident particles in periodic structures, parametric X-rays, resonant transition radiation a...

  2. Electronic structure and superconductivity of europium

    International Nuclear Information System (INIS)

    Nixon, Lane W.; Papaconstantopoulos, D.A.

    2010-01-01

    We have calculated the electronic structure of Eu for the bcc, hcp, and fcc crystal structures for volumes near equilibrium up to a calculated 90 GPa pressure using the augmented-plane-wave method in the local-density approximation. The frozen-core approximation was used with a semi-empirical shift of the f-states energies in the radial Schroedinger equation to move the occupied 4f valence states below the Γ 1 energy and into the core. This shift of the highly localized f-states yields the correct europium phase ordering with lattice parameters and bulk moduli in good agreement with experimental data. The calculated superconductivity properties under pressure for the bcc and hcp structures are also found to agree with and follow a T c trend similar to recent measurement by Debessai et al.

  3. Electronic structure interpolation via atomic orbitals

    Energy Technology Data Exchange (ETDEWEB)

    Chen Mohan; Guo, G-C; He Lixin, E-mail: helx@ustc.edu.cn [Key Laboratory of Quantum Information, University of Science and Technology of China, Hefei, 230026 (China)

    2011-08-17

    We present an efficient scheme for accurate electronic structure interpolation based on systematically improvable optimized atomic orbitals. The atomic orbitals are generated by minimizing the spillage value between the atomic basis calculations and the converged plane wave basis calculations on some coarse k-point grid. They are then used to calculate the band structure of the full Brillouin zone using the linear combination of atomic orbitals algorithms. We find that usually 16-25 orbitals per atom can give an accuracy of about 10 meV compared to the full ab initio calculations, and the accuracy can be systematically improved by using more atomic orbitals. The scheme is easy to implement and robust, and works equally well for metallic systems and systems with complicated band structures. Furthermore, the atomic orbitals have much better transferability than Shirley's basis and Wannier functions, which is very useful for perturbation calculations.

  4. Extraordinary electronic properties in uncommon structure types

    Science.gov (United States)

    Ali, Mazhar Nawaz

    In this thesis I present the results of explorations into several uncommon structure types. In Chapter 1 I go through the underlying idea of how we search for new compounds with exotic properties in solid state chemistry. The ideas of exploring uncommon structure types, building up from the simple to the complex, using chemical intuition and thinking by analogy are discussed. Also, the history and basic concepts of superconductivity, Dirac semimetals, and magnetoresistance are briefly reviewed. In chapter 2, the 1s-InTaS2 structural family is introduced along with the discovery of a new member of the family, Ag0:79VS2; the synthesis, structure, and physical properties of two different polymorphs of the material are detailed. Also in this chapter, we report the observation of superconductivity in another 1s structure, PbTaSe2. This material is especially interesting due to it being very heavy (resulting in very strong spin orbit coulping (SOC)), layered, and noncentrosymmetric. Electronic structure calculations reveal the presence of a bulk 3D Dirac cone (very similar to graphene) that is gapped by SOC originating from the hexagonal Pb layer. In Chapter 3 we show the re-investigation of the crystal structure of the 3D Dirac semimetal, Cd3As2. It is found to be centrosymmetric, rather than noncentrosymmetric, and as such all bands are spin degenerate and there is a 4-fold degenerate bulk Dirac point at the Fermi level, making Cd3As2 a 3D electronic analog to graphene. Also, for the first time, scanning tunneling microscopy experiments identify a 2x2 surface reconstruction in what we identify as the (112) cleavage plane of single crystals; needle crystals grow with a [110] long axis direction. Lastly, in chapter 4 we report the discovery of "titanic" (sadly dubbed ⪉rge, nonsaturating" by Nature editors and given the acronym XMR) magnetoresistance (MR) in the non-magnetic, noncentrosymmetric, layered transition metal dichalcogenide WTe2; over 13 million% at 0.53 K in

  5. Studies in the electronic structure of matter

    Energy Technology Data Exchange (ETDEWEB)

    Swarts, Coenraad Albert [Univ. of Illinois, Urbana-Champaign, IL (United States)

    1979-01-01

    The results of various theories for the angular distribution of electrons photoemitted from the outermost p-shell of rare gas atoms are compared. The theories compared are the local density theories of Slater (Xα)( Kohn and Sham, the pseudopotential method, Hartree-Fock theory as evaluated by Kennedy and Manson, and Amusia's random phase approximation with exchange (RPAE). Extended Huekel theory is applied to GaAs, GaP, and to the nitrogen isoelectronic trap in GaAs and GaP. The computer perfect crystal band structures are found to be in reasonable agreement with those computed with empirical pseudopotentials. Nitrogen impurity levels in GaAs and GaP are calculated using a cluster model. By means of model calculations for an independent electron metal, exact lineshapes are obtained for the photon absorption, emission and photoemission spectra of deep core states.

  6. Block Tridiagonal Matrices in Electronic Structure Calculations

    DEFF Research Database (Denmark)

    Petersen, Dan Erik

    in the Landauer–Büttiker ballistic transport regime. These calculations concentrate on determining the so– called Green’s function matrix, or portions thereof, which is the inverse of a block tridiagonal general complex matrix. To this end, a sequential algorithm based on Gaussian elimination named Sweeps......This thesis focuses on some of the numerical aspects of the treatment of the electronic structure problem, in particular that of determining the ground state electronic density for the non–equilibrium Green’s function formulation of two–probe systems and the calculation of transmission...... is developed and compared to standard Gaussian elimination, where it is shown to be qualitatively quicker for the task of determining the block tridiagonal portion of the Green’s function matrix. The Sweep algorithm is then parallelized via a straightforward approach in order to enable moderate speedup...

  7. Electronic equipment for atomic nucleus structure studying

    International Nuclear Information System (INIS)

    Brudanin, V.B.; Vasilev, D.; Vylov, Ts.; Zhuravlev, N.I.; Salamatin, A.V.; Sidorov, V.T.; Sinaev, A.N.; Churin, I.N.

    1985-01-01

    The CAMAC electronic equipment used in data acquisition systems for spectrometers intended for investigation of the structure of an atomic nucleus is considered. Specific features of electronic units forming a part of spectrometers for determination of neutrino helicity and three-dimensional amplitude-time measurements as well as electrostatic beta-spectrometer are discussed. Parameters of the MAK-1, the MAK-2 and the MAK-3 multichannel amplitude analyzers developed specially for these spectrometers are given. Accumulation of data coming from analog-to-digital converters and output of recorded spectra on the screens of displays is realized without use of the crate dataway that permits to avoid time losses and to place several analyzers in a crate. Observation of spectra is realized simultaneously with their registration

  8. Studies in the electronic structure of matter

    International Nuclear Information System (INIS)

    Swarts, C.A.

    1979-01-01

    The results of various theories for the angular distribution of electrons photoemitted from the outermost p-shell of rare gas atoms are compared. The theories compared are the local density theories of Slater (X/sub α/) and of Hohenberg, Kohn and Sham, the pseudopotential method, Hartree-Fock theory as evaluated by Kennedy and Manson, and Amusia's random phase approximation with exchange (RPAE). Extended Huekel theory is applied to GaAs, GaP, and to the nitrogen isoelectronic trap in GaAs and GaP. The computer perfect crystal band structures are found to be in reasonable agreement with those computed with empirical pseudopotentials. Nitrogen impurity levels in GaAs and GaP are calculated using a cluster model. By means of model calculations for an independent electron metal, exact lineshapes are obtained for the photon absorption, emission and photoemission spectra of deep core states. 97 references

  9. Size-dependent electronic eigenstates of multilayer organic quantum wells

    International Nuclear Information System (INIS)

    Nguyen Ba An; Hanamura, E.

    1995-09-01

    A detailed theoretical treatment is given eigenfunctions and eigenenergies of a multilayer organic quantum well sandwiched between two different dielectric media. The abrupt change of dielectric constants at the interfaces distorts the wave function and results in possible surface states in addition to propagating states. The proper boundary conditions are accounted for by the method of image charges. Analytic criteria for existence of surface states are established using the nearest layers approximation, which depend not only on the intralayer parameters but also on the number of layers. The size dependence together with the dependence on signs and relative magnitudes of the structure parameters fully determine the energy spectrum of propagating states as well as the number and the location of surface states. (author). 28 refs, 10 figs, 2 tabs

  10. Electronic structure of p type Delta doped systems

    International Nuclear Information System (INIS)

    Gaggero S, L.M.; Perez A, R.

    1998-01-01

    We summarize of the results obtained for the electronic structure of quantum wells that consist in an atomic layer doped with impurities of p type. The calculations are made within the frame worth of the wrapper function approach to independent bands and with potentials of Hartree. We study the cases reported experimentally (Be in GaAs and B in Si). We present the levels of energy, the wave functions and the rate of the electronic population between the different subbands, as well as the dependence of these magnitudes with the density of impurities in the layer. The participation of the bans of heavy holes is analysed, light and split-off band in the total electronic population. The effect of the temperature is discussed and we give a possible qualitative explanation of the experimental optical properties. (Author)

  11. Electronic structure of defects in semiconductor heterojunctions

    International Nuclear Information System (INIS)

    Haussy, Bernard; Ganghoffer, Jean Francois

    2002-01-01

    Full text.heterojunctions and semiconductors and superlattices are well known and well used by people interested in optoelectronics communications. Components based on the use of heterojunctions are interesting for confinement of light and increase of quantum efficiency. An heterojunction is the contact zone between two different semiconductors, for example GaAs and Ga 1-x Al x As. Superlattices are a succession of heterojunctions (up to 10 or 20). These systems have been the subjects of many experiments ao analyse the contact between semiconductors. They also have been theoretically studied by different types of approach. The main result of those studies is the prediciton of band discontinuities. Defects in heterojunctions are real traps for charge carriers; they can affect the efficiency of the component decreasing the currents and the fluxes in it. the knowledge of their electronic structure is important, a great density of defects deeply modifies the electronic structure of the whole material creating real new bands of energy in the band structure of the component. in the first part of this work, we will describe the heterostructure and the defect in terms of quantum wells and discrete levels. This approach allows us to show the role of the width of the quantum well describing the structure but induces specific behaviours due to the one dimensional modelling. Then a perturbative treatment is proposed using the Green's functions formalism. We build atomic chains with different types of atoms featuring the heterostructure and the defect. Densities of states of a structure with a defect and levels associated to the defect are obtained. Results are comparable with the free electrons work, but the modelling do not induce problems due to a one dimensional approach. To extend our modelling, a three dimensions approach, based on a cavity model, is investigated. The influence of the defect, - of hydrogenoid type - introduced in the structure, is described by a cavity

  12. Unoccupied surface electronic structure of Gd(0001)

    International Nuclear Information System (INIS)

    Li, D.; Dowben, P.A.; Ortega, J.E.; Himpsel, F.J.

    1994-01-01

    The unoccupied surface electronic structure of Gd(0001) was investigated with high-resolution inverse-photoemission spectroscopy. An empty surface state near E F is observed at bar Γ. Two other surface-sensitive features are also revealed at 1.2 and 3.1 eV above the Fermi level. Hydrogen adsorption on Gd surfaces was used to distinguish the surface-sensitive features from the bulk features. The unoccupied bulk-band critical points are determined to be Γ 3 + at 1.9 eV and A 1 at 0.8 eV

  13. The electronic structure of impurities in semiconductors

    CERN Multimedia

    Nylandsted larsen, A; Svane, A

    2002-01-01

    The electronic structure of isolated substitutional or interstitial impurities in group IV, IV-IV, and III-V compound semiconductors will be studied. Mössbauer spectroscopy will be used to investigate the incorporation of the implanted isotopes on the proper lattice sites. The data can be directly compared to theoretical calculations using the LMTO scheme. Deep level transient spectroscopy will be used to identify the band gap levels introduced by metallic impurities, mainly in Si~and~Si$ _{x}$Ge$_{1-x}$. \\\\ \\\\

  14. Electronic golden structure of the periodic chart

    International Nuclear Information System (INIS)

    Malinowski, Leonard J.

    2009-01-01

    The golden ratio has been studied since the ancient Greeks due to its inherent symmetry and aesthetic beauty, especially in the five Platonic Solids. The golden mean is now established as a pillar of El Naschie's E infinity where it achieves the physical manifestation of 0.618 034 MeV. The largest atomic electron orbital total energies average to the golden mean energy. This paper examines the golden ratio in order to expand upon a century old attempt to produce a relatively static, visual, geometric model of atomic structure.

  15. Electronic structure of cobalt nanocrystals suspended inliquid

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Hongjian; Guo, Jinghua; Yin, Yadong; Augustsson, Andreas; Dong, Chungli; Nordgren, Joseph; Chang, Chinglin; Alivisatos, Paul; Thornton, Geoff; Ogletree, D. Frank; Requejo, Felix G.; de Groot, Frank; Salmeron, Miquel

    2007-07-16

    The electronic structure of cobalt nanocrystals suspended in liquid as a function of size has been investigated using in-situ x-ray absorption and emission spectroscopy. A sharp absorption peak associated with the ligand molecules is found that increases in intensity upon reducing the nanocrystal size. X-ray Raman features due to d-d and to charge-transfer excitations of ligand molecules are identified. The study reveals the local symmetry of the surface of {var_epsilon}-Co phase nanocrystals, which originates from a dynamic interaction between Co nanocrystals and surfactant + solvent molecules.

  16. Atomic Reference Data for Electronic Structure Calculations

    CERN Document Server

    Kotochigova, S; Shirley, E L

    We have generated data for atomic electronic structure calculations, to provide a standard reference for results of specified accuracy under commonly used approximations. Results are presented here for total energies and orbital energy eigenvalues for all atoms from H to U, at microHartree accuracy in the total energy, as computed in the local-density approximation (LDA) the local-spin-density approximation (LSD); the relativistic local-density approximation (RLDA); and scalar-relativistic local-density approximation (ScRLDA).

  17. Electronic structure of point defects in semiconductors

    International Nuclear Information System (INIS)

    Bruneval, Fabien

    2014-01-01

    This 'Habilitation a diriger des Recherches' memoir presents most of my scientific activities during the past 7 years, in the field of electronic structure calculations of defects in solids. Point defects (vacancies, interstitials, impurities) in functional materials are a key parameter to determine if these materials will actually fill the role they have been assigned or not. Indeed, the presence of defects cannot be avoided when the temperature is increased or when the material is subjected to external stresses, such as irradiation in the nuclear reactors and in artificial satellites with solar radiations. However, in many cases, defects are introduced in the materials on purpose to tune the electronic transport, optical or even magnetic properties. This procedure is called the doping of semiconductors, which is the foundation technique for transistors, diodes, or photovoltaic cells. However, doping is not always straightforward and unexpected features may occur, such as doping asymmetry or Fermi level pinning, which can only be explained by complex phenomena involving different types of defects or complexes of defects. In this context, the calculations of electronic structure ab initio is an ideal tool to complement the experimental observations, to gain the understanding of phenomena at the atomic level, and even to predict the properties of defects. The power of the ab initio calculations comes from their ability to describe any system of electrons and nuclei without any specific adjustment. But although there is a strong need for numerical simulations in this field, the ab initio calculations for defects are still under development as of today. The work presented in this memoir summarizes my contributions to methodological developments on this subject. These developments have followed two main tracks. The first topic is the better understanding of the unavoidable finite size effects. Indeed, defects in semiconductors or insulators are generally present in

  18. Precision measurement of the neutron spin dependent structure functions

    International Nuclear Information System (INIS)

    Kolomensky, Y.G.

    1997-02-01

    In experiment E154 at the Stanford Linear Accelerator Center the spin dependent structure function g 1 n (x, Q 2 ) of the neutron was measured by scattering longitudinally polarized 48.3 GeV electrons off a longitudinally polarized 3 He target. The high beam energy allowed the author to extend the kinematic coverage compared to the previous SLAC experiments to 0.014 ≤ x ≤ 0.7 with an average Q 2 of 5 GeV 2 . The author reports the integral of the spin dependent structure function in the measured range to be ∫ 0.014 0.7 dx g 1 n (x, 5 GeV 2 ) = -0.036 ± 0.004(stat.) ± 0.005(syst.). The author observes relatively large values of g 1 n at low x that call into question the reliability of data extrapolation to x → 0. Such divergent behavior disagrees with predictions of the conventional Regge theory, but is qualitatively explained by perturbative QCD. The author performs a Next-to-Leading Order perturbative QCD analysis of the world data on the nucleon spin dependent structure functions g 1 p and g 1 n paying careful attention to the experimental and theoretical uncertainties. Using the parameterizations of the helicity-dependent parton distributions obtained in the analysis, the author evolves the data to Q 2 = 5 GeV 2 , determines the first moments of the polarized structure functions of the proton and neutron, and finds agreement with the Bjorken sum rule

  19. Precision measurement of the neutron spin dependent structure functions

    Energy Technology Data Exchange (ETDEWEB)

    Kolomensky, Y.G.

    1997-02-01

    In experiment E154 at the Stanford Linear Accelerator Center the spin dependent structure function g{sub 1}{sup n} (x, Q{sup 2}) of the neutron was measured by scattering longitudinally polarized 48.3 GeV electrons off a longitudinally polarized {sup 3}He target. The high beam energy allowed the author to extend the kinematic coverage compared to the previous SLAC experiments to 0.014 {le} x {le} 0.7 with an average Q{sup 2} of 5 GeV{sup 2}. The author reports the integral of the spin dependent structure function in the measured range to be {integral}{sub 0.014}{sup 0.7} dx g{sub 1}{sup n}(x, 5 GeV{sup 2}) = {minus}0.036 {+-} 0.004(stat.) {+-} 0.005(syst.). The author observes relatively large values of g{sub 1}{sup n} at low x that call into question the reliability of data extrapolation to x {r_arrow} 0. Such divergent behavior disagrees with predictions of the conventional Regge theory, but is qualitatively explained by perturbative QCD. The author performs a Next-to-Leading Order perturbative QCD analysis of the world data on the nucleon spin dependent structure functions g{sub 1}{sup p} and g{sub 1}{sup n} paying careful attention to the experimental and theoretical uncertainties. Using the parameterizations of the helicity-dependent parton distributions obtained in the analysis, the author evolves the data to Q{sup 2} = 5 GeV{sup 2}, determines the first moments of the polarized structure functions of the proton and neutron, and finds agreement with the Bjorken sum rule.

  20. Formation and electronic structures of organoeuropium sandwich nanowires.

    Science.gov (United States)

    Hosoya, Natsuki; Takegami, Ryuta; Suzumura, Jun-ichi; Yada, Keizo; Miyajima, Ken; Mitsui, Masaaki; Knickelbein, Mark B; Yabushita, Satoshi; Nakajima, Atsushi

    2014-09-18

    Organoeuropium sandwich clusters, comprising europium (Eu) and 1,3,5,7-cyclooctatetraene (COT) (Eu(n)(COT)(m)), were produced in the gas phase using a laser vaporization synthesis method. Photoionization mass spectra revealed an exclusive Eu(n)(COT)(m) formation with three compositions: m = n + 1, m = n, and m = n - 1, which, we propose, correspond to full-sandwich, half-sandwich, and inverted-sandwich structures, respectively. The charge distributions, metal-ligand bonding characteristics, and electronic structures of the clusters were comprehensively investigated by photoionization measurements of Eu(n)(COT)(m) neutrals and by photoelectron spectroscopy of Eu(n)(COT)(m)(-) and isoelectronic Ba(n)(COT)(m)(-) anions. The results confirmed that (1) highly ionic metal-ligand bonding is formed between Eu(2+) and COT(2-) within the sandwich structure (at the termini, ionic forms are Eu(+) and COT(-)) and (2) size dependence of orbital energy can be explained by the Coulombic interaction of simple point charge models between the detaching electrons and dipoles/quadrupoles. When the terminus of the sandwich clusters is Eu(2+), COT(2-), or Eu(0), the orbital energy of the electron detachment channel at the opposite terminus strongly depends on the cluster size. In this case, the molecular stack behaves as a one-dimensionally aligned dipole; otherwise, it behaves as a quadrupole, and the relationship between cluster size and electron detachment energy is much weaker. The study also reports on the 4f orbital energy in Eu ions and the formation mechanism of organoeuropium sandwich nanowires up to 12 nm in length. The nanowires are formed by successive charge transfer at the terminal part, Eu(+) and COT(-), which reduces the ionization energy and increases the electron affinity, respectively.

  1. Electronic structure and Compton profiles of tungsten

    International Nuclear Information System (INIS)

    Lal Ahuja, Babu; Rathor, Ashish; Sharma, Vinit; Sharma, Yamini; Ramniklal Jani, Ashvin; Sharma, Balkrishna

    2008-01-01

    The energy bands, density of states and Compton profiles of tungsten have been computed using band structure methods, namely the spin-polarized relativistic Korringa-Kohn-Rostoker (SPR-KKR) approach as well as the linear combination of atomic orbitals with Hartree-Fock scheme and density functional theory. The full potential linearized augmented plane wave scheme to calculate these properties and the Fermi surface topology(except the momentum densities) have also been used to analyze the theoretical data on the electron momentum densities. The directional Compton profiles have been measured using a 100 mCi 241 Am Compton spectrometer. From the comparison, the measured anisotropies are found to be in good agreement with the SPR-KKR calculations. The band structure calculations are also compared with the available data. (orig.)

  2. Electronic structure of hcp transition metals

    DEFF Research Database (Denmark)

    Jepsen, O.; Andersen, O. Krogh; Mackintosh, A. R.

    1975-01-01

    Using the linear muffin-tin-orbital method described in the previous paper, we have calculated the electronic structures of the hcp transition metals, Zr, Hf, Ru, and Os. We show how the band structures of these metals may be synthesized from the sp and d bands, and illustrate the effects...... of hybridization, relativistic band shifts, and spin-orbit coupling by the example of Os. By making use of parameters derived from the muffin-tin potential, we discuss trends in the positions and widths of the energy bands, especially the d bands, as a function of the location in the periodic table. The densities...... of states of the four metals are presented, and the calculated heat capacities compared with experiment. The Fermi surfaces of both Ru and Os are found to be in excellent quantitative agreement with de Haas-van Alphen measurements, indicating that the calculated d-band position is misplaced by less than 10...

  3. Analysis of boron carbides' electronic structure

    Science.gov (United States)

    Howard, Iris A.; Beckel, Charles L.

    1986-01-01

    The electronic properties of boron-rich icosahedral clusters were studied as a means of understanding the electronic structure of the icosahedral borides such as boron carbide. A lower bound was estimated on bipolaron formation energies in B12 and B11C icosahedra, and the associated distortions. While the magnitude of the distortion associated with bipolaron formation is similar in both cases, the calculated formation energies differ greatly, formation being much more favorable on B11C icosahedra. The stable positions of a divalent atom relative to an icosahedral borane was also investigated, with the result that a stable energy minimum was found when the atom is at the center of the borane, internal to the B12 cage. If incorporation of dopant atoms into B12 cages in icosahedral boride solids is feasible, novel materials might result. In addition, the normal modes of a B12H12 cluster, of the C2B10 cage in para-carborane, and of a B12 icosahedron of reduced (D sub 3d) symmetry, such as is found in the icosahedral borides, were calculated. The nature of these vibrational modes will be important in determining, for instance, the character of the electron-lattice coupling in the borides, and in analyzing the lattice contribution to the thermal conductivity.

  4. Deep learning and the electronic structure problem

    Science.gov (United States)

    Mills, Kyle; Spanner, Michael; Tamblyn, Isaac

    In the past decade, the fields of artificial intelligence and computer vision have progressed remarkably. Supported by the enthusiasm of large tech companies, as well as significant hardware advances and the utilization of graphical processing units to accelerate computations, deep neural networks (DNN) are gaining momentum as a robust choice for many diverse machine learning applications. We have demonstrated the ability of a DNN to solve a quantum mechanical eigenvalue equation directly, without the need to compute a wavefunction, and without knowledge of the underlying physics. We have trained a convolutional neural network to predict the total energy of an electron in a confining, 2-dimensional electrostatic potential. We numerically solved the one-electron Schrödinger equation for millions of electrostatic potentials, and used this as training data for our neural network. Four classes of potentials were assessed: the canonical cases of the harmonic oscillator and infinite well, and two types of randomly generated potentials for which no analytic solution is known. We compare the performance of the neural network and consider how these results could lead to future advances in electronic structure theory.

  5. Shape and edge dependent electronic and magnetic properties of silicene nano-flakes

    Energy Technology Data Exchange (ETDEWEB)

    Mohan, Brij, E-mail: brijmohanhpu@yahoo.com; Pooja,; Ahluwalia, P. K. [Department of Physics, Himachal Pradesh University, Shimla-171005 (India); Kumar, Ashok [Department of Physics, Panjab University, Chandigarh-160014 (India)

    2015-06-24

    We performed first-principle study of the geometric, electronic and magnetic properties of arm-chair and zigzag edge silicene nano-flakes of triangular and hexagonal shapes. Electronic properties of silicene nano-flakes show strong dependence on their edge structure and shape. The considered nanostructures shows energy gap ranging ∼ 0.4 – 1.0 eV. Zigzag edged triangular nano-flake is magnetic and semiconducting in nature with 4.0 µ{sub B} magnetic moment and ∼ 0.4 eV energy gap.

  6. Electronic structure of Ca, Sr, and Ba under pressure.

    Science.gov (United States)

    Animalu, A. O. E.; Heine, V.; Vasvari, B.

    1967-01-01

    Electronic band structure calculations phase of Ca, Sr and Ba over wide range of atomic volumes under pressure electronic band structure calculations for fcc phase of Ca, Sr and Ba over wide range of atomic volumes under pressure electronic band structure calculations for fcc phase of Ca, Sr and Ba over wide range of atomic volumes under pressure

  7. Reversible Hydrogen Storage Materials – Structure, Chemistry, and Electronic Structure

    Energy Technology Data Exchange (ETDEWEB)

    Robertson, Ian M. [University of Wisconsin-Madison; Johnson, Duane D. [Ames Lab., Iowa

    2014-06-21

    To understand the processes involved in the uptake and release of hydrogen from candidate light-weight metal hydride storage systems, a combination of materials characterization techniques and first principle calculation methods have been employed. In addition to conventional microstructural characterization in the transmission electron microscope, which provides projected information about the through thickness microstructure, electron tomography methods were employed to determine the three-dimensional spatial distribution of catalyst species for select systems both before and after dehydrogenation. Catalyst species identification as well as compositional analysis of the storage material before and after hydrogen charging and discharging was performed using a combination of energy dispersive spectroscopy, EDS, and electron energy loss spectroscopy, EELS. The characterization effort was coupled with first-principles, electronic-structure and thermodynamic techniques to predict and assess meta-stable and stable phases, reaction pathways, and thermodynamic and kinetic barriers. Systems studied included:NaAlH4, CaH2/CaB6 and Ca(BH4)2, MgH2/MgB2, Ni-Catalyzed Magnesium Hydride, TiH2-Catalyzed Magnesium Hydride, LiBH4, Aluminum-based systems and Aluminum

  8. Electronic structure of Sr2RuO4 studied by angle-resolved photoemission spectroscopy

    International Nuclear Information System (INIS)

    Iwasawa, H.; Aiura, Y.; Saitoh, T.; Yoshida, Y.; Hase, I.; Ikeda, S.I.; Bando, H.; Kubota, M.; Ono, K.

    2007-01-01

    Electronic structure of the monolayer strontium ruthenate Sr 2 RuO 4 was investigated by high-resolution angle-resolved photoemission spectroscopy. We present photon-energy (hν) dependence of the electronic structure near the Fermi level along the ΓM line. The hν dependence has shown a strong spectral weight modulation of the Ru 4d xy and 4d zx bands

  9. Effects of electronic correlation, physical structure, and surface termination on the electronic structure of V2O3 nanowires

    Science.gov (United States)

    Tiano, Amanda L.; Li, Jing-bin; Sutter, Eli; Wong, Stanislaus S.; Fernández-Serra, M.-V.

    2012-09-01

    We report on a density functional theory (DFT) study of the electronic structure of vanadium sesquioxide (V2O3) in both bulk and nanowire form. In particular, our study focuses on the role of spin polarization and electronic correlations, as computed within the local (spin) density approximation (L(S)DA) and the LDA+U formalism. As expected for a mean-field approach such as DFT, our optimized bulk V2O3 structure is shown to be metallic in nature, while an adequate choice of the Hubbard U parameter (U = 4 eV) is enough to open the band gap, making the system insulating. However, this formalism predicts a nonmagnetic insulator, as opposed to the experimentally observed antiferromagnetic structure, to be the ground state. The electronic structure of the V2O3 nanowire system is more complex, and it strongly depends on the surface termination of the structures. Our results show that non-spin-polarized LDA calculations of 001-grown nanowires are metallic in nature. However, LSDA predicts that some surface terminations are half-metals, with a large band gap opening for one of the spins. When LSDA+U was used to study the nanowire model with a closed-shell oxygen surface termination, we observe insulating behavior with no net magnetic moment, with a 104 meV band gap. This is consistent with the experimentally observed gap recently reported in the literature for similar wires. To experimentally address the surface structure of these nanowires, we perform surface specific nano-Auger electron spectroscopy on as-synthesized V2O3 nanowires. Our experimental results show a higher O:V peak ratio (1.93:1) than expected for pure V2O3, thereby suggesting higher oxygen content at the surface of the nanowires. From our results, we conclude that oxygen termination is likely the termination for our as-synthesized V2O3 nanowires.

  10. Electromagnetic radiation of electrons in periodic structures

    International Nuclear Information System (INIS)

    Potylitsyn, Alexander Petrovich

    2011-01-01

    Periodic magnetic structures (undulators) are widely used in accelerators to generate monochromatic undulator radiation (UR) in the range from far infrared to the hard X-ray region. Another periodic crystalline structure is used to produce quasimonochromatic polarized photon beams via the coherent bremsstrahlung mechanism (CBS). Due to such characteristics as monochromaticity, polarization and adjustability, these types of radiation is of large interest for applied and basic research of accelerator-emitted radiation. The book provides a detailed overview of the fundamental principles behind electromagnetic radiation emitted from accelerated charged particles (e.g. UR, CBS, radiation of fast electrons in Laser flash fields) as well as a unified description of relatively new radiation mechanisms which attracted great interest in recent years. This are the so-called polarization radiation excited by the Coulomb field of incident particles in periodic structures, parametric X-rays, resonant transition radiation and the Smith-Purcell effect. Characteristics of such radiation sources and perspectives of their usage are discussed. The recent experimental results as well as their interpretation are presented. (orig.)

  11. Electronic structure and shearing in nanolaminated ternary carbides

    Science.gov (United States)

    Music, Denis; Sun, Zhimei; Voevodin, Andrey A.; Schneider, Jochen M.

    2006-07-01

    We have studied shearing in M 2AlC phases (M=Sc,Y,La,Ti,Zr,Hf,V,Nb,Ta,Cr,Mo,W) using ab initio calculations. We propose that these phases can be classified into two groups based on the valence electron concentration induced changes in C 44. One group comprises M=V B and VIB, where the C 44 values are approximately 170 GPa and independent of the corresponding MC. The other group includes M=IIIB and IVB, where the C 44 shows a linear dependency with the corresponding MC. This may be understood based on the electronic structure: shear resistant bands are filled in M 2AlC phases with M=V B and VIB, while they are not completely filled when M=IIIB and IVB. This notion is also consistent with our stress-strain analysis. These valence electron concentration induced changes in shear behaviour were compared to previously published valence electron concentration induced changes in compression behaviour [Z. Sun, D. Music, R. Ahuja, S. Li, J.M. Schneider, Phys. Rev. B 70 (2004) 092102]. These classification proposals exhibit identical critical valence electron concentration values for the group boundary. However, the physical mechanisms are not identical: the classification proposal for the bulk modulus is based on MC-A coupling, while shearing is based on MC-MC coupling.

  12. Electron Liquids in Semiconductor Quantum Structures

    International Nuclear Information System (INIS)

    Pinczuk, Aron

    2009-01-01

    The groups led by Stormer and Pinczuk have focused this project on goals that seek the elucidation of novel many-particle effects that emerge in two-dimensional electron systems (2DES) as the result from fundamental quantum interactions. This experimental research is conducted under extreme conditions of temperature and magnetic field. From the materials point of view, the ultra-high mobility systems in GaAs/AlGaAs quantum structures continue to be at the forefront of this research. The newcomer materials are based on graphene, a single atomic layer of graphite. The graphene research is attracting enormous attention from many communities involved in condensed matter research. The investigated many-particle phenomena include the integer and fractional quantum Hall effect, composite fermions, and Dirac fermions, and a diverse group of electron solid and liquid crystal phases. The Stormer group performed magneto-transport experiments and far-infrared spectroscopy, while the Pinczuk group explores manifestations of such phases in optical spectra.

  13. Electron Liquids in Semiconductor Quantum Structures

    Energy Technology Data Exchange (ETDEWEB)

    Aron Pinczuk

    2009-05-25

    The groups led by Stormer and Pinczuk have focused this project on goals that seek the elucidation of novel many-particle effects that emerge in two-dimensional electron systems (2DES) as the result from fundamental quantum interactions. This experimental research is conducted under extreme conditions of temperature and magnetic field. From the materials point of view, the ultra-high mobility systems in GaAs/AlGaAs quantum structures continue to be at the forefront of this research. The newcomer materials are based on graphene, a single atomic layer of graphite. The graphene research is attracting enormous attention from many communities involved in condensed matter research. The investigated many-particle phenomena include the integer and fractional quantum Hall effect, composite fermions, and Dirac fermions, and a diverse group of electron solid and liquid crystal phases. The Stormer group performed magneto-transport experiments and far-infrared spectroscopy, while the Pinczuk group explores manifestations of such phases in optical spectra.

  14. Energy Dependence of Near-relativistic Electron Spectrum at ...

    Indian Academy of Sciences (India)

    the Relativistic Electron Dropouts (REDs) and the Relativistic Electron Enhancements. (REEs) observed at the geosynchronous altitudes. The sudden drop in the relativistic electron flux often by two orders of magnitude is called RED which is usually pre- ceded by the gradual enhancement in the relativistic electron fluxes, ...

  15. Carbon nanotube on Si(001): structural and electronic properties

    International Nuclear Information System (INIS)

    Orellana, W.; Fazzio, A.; Miwa, R.W.

    2003-01-01

    Full text: The promising nanoscale technology based on carbon nanotubes has attracted much attention due to the unique electronic, chemical and mechanical properties of the nanotubes. Single-wall carbon nanotubes (SWCNs) provide an ideal atomically uniform one dimensional (1D) conductors, having a strong electronic confinement around its circumference, which can be retained up to room temperature[1]. This interesting property may lead one to consider SWCNs as 1D conductors for the development of nanoscale electronic devices. In this work the structural and electronic properties of the contact between a metallic (6,6) SWCN adsorbed on a silicon (001) surface are studied from first-principles total-energy calculations. We consider two adsorption sites for the tube on the Si(001) surface: on the top of the Si-dimer rows and on the surface 'trench' between two consecutive dimer rows. Our results show a chemical bond between the nanotube and Si(001) when the tube is located along the 'trench', which corresponds to the only bound structure. We find a binding energy per tube length of 0.21 eV/angstrom. We also verified that the binding energy depends on the rotation of the tube. Typically, a rotation of 15 deg can reduce the binding energy up to 0.07 eV/angstrom. Our calculated electronic properties indicate that the most stable structure shows a subband associated to the tube/surface bond that cross the Fermi level. This result indicates an enhanced metallic behavior along the tube/surface contact characterizing a 1D quantum wire. The charge transfer between the Si surface and the tube is also discussed. [1] Z. Yao, C. Dekker, and P. Avouris in Carbon Nanotubes, M. S. Dresselhaus, G. Dresselhaus, and P. Avouris Eds., (Springer, Berlin 2001), p. 147. (author)

  16. A quantum chemical investigation of the electronic structure of thionine.

    Science.gov (United States)

    Rodriguez-Serrano, Angela; Daza, Martha C; Doerr, Markus; Marian, Christel M

    2012-02-01

    We have examined the electronic and molecular structure of 3,7-diaminophenothiazin-5-ium dye (thionine) in the electronic ground state and in the lowest excited states. The electronic structure was calculated using a combination of density functional theory and multi-reference configuration interaction (DFT/MRCI). Equilibrium geometries were optimized employing (time-dependent) density functional theory (B3LYP functional) combined with the TZVP basis set. Solvent effects were estimated using the COSMO model and micro-hydration with up to five explicit water molecules. Our calculated electronic energies are in good agreement with experimental data. We find the lowest excited singlet and triplet states at the ground state geometry to be of π→π* (S(1), S(2), T(1), T(2)) and n→π* (S(3), T(3)) character. This order changes when the molecular structure in the electronically excited states is relaxed. Geometry relaxation has almost no effect on the energy of the S(1) and T(1) states (~0.02 eV). The relaxation effects on the energies of S(2) and T(2) are moderate (0.14-0.20 eV). The very small emission energy results in a very low fluorescence rate. While we were not able to locate the energetic minimum of the S(3) state, we found a non-planar minimum for the T(3) state with an energy which is very close to the energy of the S(1) minimum in the gas phase (0.04 eV above). When hydration effects are taken into account, the n→π* states S(3) and T(3) are strongly blueshifted (0.33 and 0.46 eV), while the π→π* states are only slightly affected (<0.06 eV). This journal is © The Royal Society of Chemistry and Owner Societies 2012

  17. X-ray and photoelectron spectroscopy of the structure, reactivity, and electronic structure of semiconductor nanocrystals

    Energy Technology Data Exchange (ETDEWEB)

    Hamad, Kimberly Sue [Univ. of California, Berkeley, CA (United States)

    2000-01-01

    Semiconductor nanocrystals are a system which has been the focus of interest due to their size dependent properties and their possible use in technological applications. Many chemical and physical properties vary systematically with the size of the nanocrystal and thus their study enables the investigation of scaling laws. Due to the increasing surface to volume ratio as size is decreased, the surfaces of nanocrystals are expected to have a large influence on their electronic, thermodynamic, and chemical behavior. In spite of their importance, nanocrystal surfaces are still relatively uncharacterized in terms of their structure, electronic properties, bonding, and reactivity. Investigation of nanocrystal surfaces is currently limited by what techniques to use, and which methods are suitable for nanocrystals is still being determined. This work presents experiments using x-ray and electronic spectroscopies to explore the structure, reactivity, and electronic properties of semiconductor (CdSe, InAs) nanocrystals and how they vary with size. Specifically, x-ray absorption near edge spectroscopy (XANES) in conjunction with multiple scattering simulations affords information about the structural disorder present at the surface of the nanocrystal. X-ray photoelectron spectroscopy (XPS) and ultra-violet photoelectron spectroscopy (UPS) probe the electronic structure in terms of hole screening, and also give information about band lineups when the nanocrystal is placed in electric contact with a substrate. XPS of the core levels of the nanocrystal as a function of photo-oxidation time yields kinetic data on the oxidation reaction occurring at the surface of the nanocrystal.

  18. Electronic structure of 11H-dibenz(b,f)azepines

    Energy Technology Data Exchange (ETDEWEB)

    Novak, Igor, E-mail: inovak@csu.edu.au [Charles Sturt University, POB 883, Orange, NSW 2800 (Australia); Klasinc, Leo, E-mail: klasinc@irb.hr [Physical Chemistry Department, Ruđer Bošković Institute, HR-10002 Zagreb (Croatia); McGlynn, Sean P., E-mail: sean.mcglynn@chemgate.chem.lsu.edu [Louisiana State University, Baton Rouge, LA 70803 (United States)

    2016-10-15

    Highlights: • Electronic structures of benzazepines and their relation to biological activity. • Molecular structures of benzazepines and the relationship to electronic structures. • “Aza effect” and its influence on photoelectron spectra. - Abstract: The electronic structures and conformers of several 11H-Dibenz(b,f)azepines (DBA) have been studied by UV photoelectron spectroscopy (UPS) and quantum chemistry calculations. The main features of the electronic structure of DBA derivatives are discussed. The molecular structures of all the molecules studied are nonplanar with the central aza-cycloheptene ring in boat conformation. The keto derivative has the smallest deviation from planarity experienced of the aza-cycloheptene ring.

  19. Electronic structure and superconductivity of FeSe-related superconductors.

    Science.gov (United States)

    Liu, Xu; Zhao, Lin; He, Shaolong; He, Junfeng; Liu, Defa; Mou, Daixiang; Shen, Bing; Hu, Yong; Huang, Jianwei; Zhou, X J

    2015-05-13

    FeSe superconductors and their related systems have attracted much attention in the study of iron-based superconductors owing to their simple crystal structure and peculiar electronic and physical properties. The bulk FeSe superconductor has a superconducting transition temperature (Tc) of ~8 K and it can be dramatically enhanced to 37 K at high pressure. On the other hand, its cousin system, FeTe, possesses a unique antiferromagnetic ground state but is non-superconducting. Substitution of Se with Te in the FeSe superconductor results in an enhancement of Tc up to 14.5 K and superconductivity can persist over a large composition range in the Fe(Se,Te) system. Intercalation of the FeSe superconductor leads to the discovery of the AxFe2-ySe2 (A = K, Cs and Tl) system that exhibits a Tc higher than 30 K and a unique electronic structure of the superconducting phase. A recent report of possible high temperature superconductivity in single-layer FeSe/SrTiO3 films with a Tc above 65 K has generated much excitement in the community. This pioneering work opens a door for interface superconductivity to explore for high Tc superconductors. The distinct electronic structure and superconducting gap, layer-dependent behavior and insulator-superconductor transition of the FeSe/SrTiO3 films provide critical information in understanding the superconductivity mechanism of iron-based superconductors. In this paper, we present a brief review of the investigation of the electronic structure and superconductivity of the FeSe superconductor and related systems, with a particular focus on the FeSe films.

  20. Diameter dependent electron transfer kinetics in semiconductor-enzyme complexes.

    Science.gov (United States)

    Brown, Katherine A; Song, Qing; Mulder, David W; King, Paul W

    2014-10-28

    Excited state electron transfer (ET) is a fundamental step for the catalytic conversion of solar energy into chemical energy. To understand the properties controlling ET between photoexcited nanoparticles and catalysts, the ET kinetics were measured for solution-phase complexes of CdTe quantum dots and Clostridium acetobutylicum [FeFe]-hydrogenase I (CaI) using time-resolved photoluminescence spectroscopy. Over a 2.0-3.5 nm diameter range of CdTe nanoparticles, the observed ET rate (kET) was sensitive to CaI concentration. To account for diameter effects on CaI binding, a Langmuir isotherm and two geometric binding models were created to estimate maximal CaI affinities and coverages at saturating concentrations. Normalizing the ET kinetics to CaI surface coverage for each CdTe diameter led to k(ET) values that were insensitive to diameter, despite a decrease in the free energy for photoexcited ET (ΔGET) with increasing diameter. The turnover frequency (TOF) of CaI in CdTe-CaI complexes was measured at several molar ratios. Normalization for diameter-dependent changes in CaI coverage showed an increase in TOF with diameter. These results suggest that k(ET) and H2 production for CdTe-CaI complexes are not strictly controlled by ΔG(ET) and that other factors must be considered.

  1. Nonlinearity in structural and electronic materials

    International Nuclear Information System (INIS)

    Bishop, A.R.; Beardmore, K.M.; Ben-Naim, E.

    1997-01-01

    This is the final report of a three-year, Laboratory Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). The project strengthens a nonlinear technology base relevant to a variety of problems arising in condensed matter and materials science, and applies this technology to those problems. In this way the controlled synthesis of, and experiments on, novel electronic and structural materials provide an important focus for nonlinear science, while nonlinear techniques help advance the understanding of the scientific principles underlying the control of microstructure and dynamics in complex materials. This research is primarily focused on four topics: (1) materials microstructure: growth and evolution, and porous media; (2) textures in elastic/martensitic materials; (3) electro- and photo-active polymers; and (4) ultrafast photophysics in complex electronic materials. Accomplishments included the following: organization of a ''Nonlinear Materials'' seminar series and international conferences including ''Fracture, Friction and Deformation,'' ''Nonequilibrium Phase Transitions,'' and ''Landscape Paradigms in Physics and Biology''; invited talks at international conference on ''Synthetic Metals,'' ''Quantum Phase Transitions,'' ''1996 CECAM Euroconference,'' and the 1995 Fall Meeting of the Materials Research Society; large-scale simulations and microscopic modeling of nonlinear coherent energy storage at crack tips and sliding interfaces; large-scale simulation and microscopic elasticity theory for precursor microstructure and dynamics at solid-solid diffusionless phase transformations; large-scale simulation of self-assembling organic thin films on inorganic substrates; analysis and simulation of smoothing of rough atomic surfaces; and modeling and analysis of flux pattern formation in equilibrium and nonequilibrium Josephson junction arrays and layered superconductors

  2. Studies in the electronic structure of matter

    International Nuclear Information System (INIS)

    Swarts, C.A.

    1979-01-01

    Chapter I: Here the results of various theories for the angular distribution of electrons photoemitted from the outermost p-shell of rare gas atoms are compared. The theories compared are (I) the local density theories of Slater (X/sub α/) and of Hohenberg, Kohn and Sham, (II) the pseudopotential method, (III) Hartree-Fock theory as evaluated by Kennedy and Manson, and (IV) Amusia's Random Phase Approximation with Exchange (RPAE). It is shown that the local density theories, although simple, generally fail to produce reliable cross section; the more complicated Hartree-Fock method is no more reliable; the a priori RPAE method is most reliable, but tedious; and the phenomenological pseudopotential method offers a good combination of reliability and simplicity. The muffin-tin approximation, widely used in molecular and condensed matter physics, is examined and found to be adequate. Chapter II: Extended Hueckel theory is applied to GaAs, GaP and to the nitrogen isoelectronic trap in GaAs and GaP. The computed perfect crystal band structures are found to be in reasonable agreement with those computed with empirical pseudopotentials. Nitrogen impurity levels in GaAs and GaP are calculated using a cluster model. Chapter III: By means of model calculations for an independent electron metal, we obtain exact lineshapes for the photon absorption, emission and photoemission spectra of deep core states. We find in each case an X-ray edge anomaly as pedicted by Nozieres and De Dominicis. Sumrules are used as a general check on the calculations and to explain the deviations of the exact theory from the exciton theory away from threshold

  3. Validity and factor structure of the bodybuilding dependence scale

    OpenAIRE

    Smith, D; Hale, B

    2004-01-01

    Objectives: To investigate the factor structure, validity, and reliability of the bodybuilding dependence scale and to investigate differences in bodybuilding dependence between men and women and competitive and non-competitive bodybuilders.

  4. Precursor Dependent Structural Properties and Antibacterial Activity ...

    Indian Academy of Sciences (India)

    71

    The antibacterial activity of the synthesized CuO were studied against human pathogens like Escherichia coli (E. coli) and Staphylococcus aureus (S. aureus) bacterial strains which are proved to be efficient and precursor dependent. The minimum inhibitory concentration of CuO against E. coli and S. aureus were found to.

  5. Secondary-electron-emission spectroscopy of tungsten: Angular dependence and phenomenology

    DEFF Research Database (Denmark)

    Willis, Roy F.; Christensen, Niels Egede

    1978-01-01

    Angle-resolved energy-distribution measurements of secondary-electron emission (SEE) from metals reveal spectral fine structure that relates directly to the density distribution of the one-electron states throughout E-K→ space located above the vacuum level Ev. The angular dependence of the SEE...... of basically two contributions JSEEtotal=∫0πdΩ∫0EmaxjSEE (E, Ω)dE=JSEEbulk+JSEEsurface. The bulk contribution represents emission due to Bloch waves propagating out of states in the semi-infinite crystal; the surface contribution represents that part of the current due to evanescent waves at the metal-vacuum...... interface. In addition, transmission-induced spectral features are observed (transmission resonances), which are not related to the density-of-states fine structure, but are due to a quantum-mechanical enhancement in the escape probability arising from wave-function matching at the emitter-vacuum interface...

  6. Electron dose dependence of signal-to-noise ratio, atom contrast and resolution in transmission electron microscope images

    International Nuclear Information System (INIS)

    Lee, Z.; Rose, H.; Lehtinen, O.; Biskupek, J.; Kaiser, U.

    2014-01-01

    In order to achieve the highest resolution in aberration-corrected (AC) high-resolution transmission electron microscopy (HRTEM) images, high electron doses are required which only a few samples can withstand. In this paper we perform dose-dependent AC-HRTEM image calculations, and study the dependence of the signal-to-noise ratio, atom contrast and resolution on electron dose and sampling. We introduce dose-dependent contrast, which can be used to evaluate the visibility of objects under different dose conditions. Based on our calculations, we determine optimum samplings for high and low electron dose imaging conditions. - Highlights: • The definition of dose-dependent atom contrast is introduced. • The dependence of the signal-to-noise ratio, atom contrast and specimen resolution on electron dose and sampling is explored. • The optimum sampling can be determined according to different dose conditions

  7. Structural and electron diffraction scaling of twisted graphene bilayers

    Science.gov (United States)

    Zhang, Kuan; Tadmor, Ellad B.

    2018-03-01

    Multiscale simulations are used to study the structural relaxation in twisted graphene bilayers and the associated electron diffraction patterns. The initial twist forms an incommensurate moiré pattern that relaxes to a commensurate microstructure comprised of a repeating pattern of alternating low-energy AB and BA domains surrounding a high-energy AA domain. The simulations show that the relaxation mechanism involves a localized rotation and shrinking of the AA domains that scales in two regimes with the imposed twist. For small twisting angles, the localized rotation tends to a constant; for large twist, the rotation scales linearly with it. This behavior is tied to the inverse scaling of the moiré pattern size with twist angle and is explained theoretically using a linear elasticity model. The results are validated experimentally through a simulated electron diffraction analysis of the relaxed structures. A complex electron diffraction pattern involving the appearance of weak satellite peaks is predicted for the small twist regime. This new diffraction pattern is explained using an analytical model in which the relaxation kinematics are described as an exponentially-decaying (Gaussian) rotation field centered on the AA domains. Both the angle-dependent scaling and diffraction patterns are in quantitative agreement with experimental observations. A Matlab program for extracting the Gaussian model parameters accompanies this paper.

  8. Ultrafast electron diffraction: oriented molecular structures in space and time.

    Science.gov (United States)

    Baskin, J Spencer; Zewail, Ahmed H

    2005-11-11

    The technique of ultrafast electron diffraction allows direct measurement of changes which occur in the molecular structures of isolated molecules upon excitation by femtosecond laser pulses. The vectorial nature of the molecule-radiation interaction also ensures that the orientation of the transient populations created by the laser excitation is not isotropic. Here, we examine the influence on electron diffraction measurements--on the femtosecond and picosecond timescales--of this induced initial anisotropy and subsequent inertial (collision-free) molecular reorientation, accounting for the geometry and dynamics of a laser-induced reaction (dissociation). The orientations of both the residual ground-state population and the excited- or product-state populations evolve in time, with different characteristic rotational dephasing and recurrence times due to differing moments of inertia. This purely orientational evolution imposes a corresponding evolution on the electron scattering pattern, which we show may be similar to evolution due to intrinsic structural changes in the molecule, and thus potentially subject to misinterpretation. The contribution of each internuclear separation is shown to depend on its orientation in the molecular frame relative to the transition dipole for the photoexcitation; thus not only bond lengths, but also bond angles leave a characteristic imprint on the diffraction. Of particular note is the fact that the influence of anisotropy persists at all times, producing distinct differences between the asymptotic "static" diffraction image and the predictions of isotropic diffraction theory.

  9. III - V semiconductor structures for biosensor and molecular electronics applications

    Energy Technology Data Exchange (ETDEWEB)

    Luber, S.M.

    2007-01-15

    The present work reports on the employment of III-V semiconductor structures to biosensor and molecular electronics applications. In the first part a sensor based on a surface-near two dimensional electron gas for a use in biological environment is studied. Such a two dimensional electron gas inherently forms in a molecular beam epitaxy (MBE) grown, doped aluminum gallium arsenide - gallium arsenide (AlGaAs-GaAs) heterostructure. Due to the intrinsic instability of GaAs in aqueous solutions the device is passivated by deposition of a monolayer of 4'-substituted mercaptobiphenyl molecules. The influence of these molecules which bind to the GaAs via a sulfur group is investigated by Kelvin probe measurements in air. They reveal a dependence of GaAs electron affinity on the intrinsic molecular dipole moment of the mercaptobiphenyls. Furthermore, transient surface photovoltage measurements are presented which demonstrate an additional influence of mercaptobiphenyl chemisorption on surface carrier recombination rates. As a next step, the influence of pH-value and salt concentration upon the sensor device is discussed based on the results obtained from sensor conductance measurements in physiological solutions. A dependence of the device surface potential on both parameters due to surface charging is deduced. Model calculations applying Poisson-Boltzmann theory reveal as possible surface charging mechanisms either the adsorption of OH- ions on the surface, or the dissociation of OH groups in surface oxides. A comparison between simulation settings and physical device properties indicate the OH- adsorption as the most probable mechanism. In the second part of the present study the suitability of MBE grown III-V semiconductor structures for molecular electronics applications is examined. In doing so, a method to fabricate nanometer separated, coplanar, metallic electrodes based on the cleavage of a supporting AlGaAs-GaAs heterostructure is presented. This is followed

  10. Electronic Structure and Properties of Deformed Carbon Nanotubes

    Science.gov (United States)

    Yang, Liu; Arnold, Jim (Technical Monitor)

    2001-01-01

    A theoretical framework based on Huckel tight-binding model has been formulated to analyze the electronic structure of carbon nanotubes under uniform deformation. The model successfully quantifies the dispersion relation, density of states and bandgap change of nanotubes under uniform stretching, compression, torsion and bending. Our analysis shows that the shifting of the Fermi point away from the Brillouin zone vertices is the key reason for these changes. As a result of this shifting, the electronic structure of deformed carbon nanotubes varies dramatically depending on their chirality and deformation mode. Treating the Fermi point as a function of strain and tube chirality, the analytical solution preserves the concise form of undeformed carbon nanotubes. It predicts the shifting, merging and splitting of the Van Hove singularities in the density of states and the zigzag pattern of bandgap change under strains. Four orbital tight-binding simulations of carbon nanotubes under uniform stretching, compression, torsion and bending have been performed to verify the analytical solution. Extension to more complex systems are being performed to relate this analytical solution to the spectroscopic characterization, device performance and proposed quantum structures induced by the deformation. The limitations of this model will also be discussed.

  11. Angle-Resolved Photoemission Spectroscopy on Electronic Structure and Electron-Phonon Coupling in Cuprate Superconductors

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, X.J.

    2010-04-30

    thought possible only a decade ago. This revolution of the ARPES technique and its scientific impact result from dramatic advances in four essential components: instrumental resolution and efficiency, sample manipulation, high quality samples and well-matched scientific issues. The purpose of this treatise is to go through the prominent results obtained from ARPES on cuprate superconductors. Because there have been a number of recent reviews on the electronic structures of high-T{sub c} materials, we will mainly present the latest results not covered previously, with a special attention given on the electron-phonon interaction in cuprate superconductors. What has emerged is rich information about the anomalous electron-phonon interaction well beyond the traditional views of the subject. It exhibits strong doping, momentum and phonon symmetry dependence, and shows complex interplay with the strong electron-electron interaction in these materials. ARPES experiments have been instrumental in identifying the electronic structure, observing and detailing the electron-phonon mode coupling behavior, and mapping the doping evolution of the high-T{sub c} cuprates. The spectra evolve from the strongly coupled, polaronic spectra seen in underdoped cuprates to the Migdal-Eliashberg like spectra seen in the optimally and overdoped cuprates. In addition to the marked doping dependence, the cuprates exhibit pronounced anisotropy with direction in the Brillouin zone: sharp quasiparticles along the nodal direction that broaden significantly in the anti-nodal region of the underdoped cuprates, an anisotropic electron-phonon coupling vertex for particular modes identified in the optimal and overdoped compounds, and preferential scattering across the two parallel pieces of Fermi surface in the antinodal region for all doping levels. This also contributes to the pseudogap effect. To the extent that the Migdal-Eliashberg picture applies, the spectra of the cuprates bear resemblance to that

  12. Advanced understanding on electronic structure of molecular semiconductors and their interfaces

    Science.gov (United States)

    Akaike, Kouki

    2018-03-01

    Understanding the electronic structure of organic semiconductors and their interfaces is critical to optimizing functionalities for electronics applications, by rational chemical design and appropriate combination of device constituents. The unique electronic structure of a molecular solid is characterized as (i) anisotropic electrostatic fields that originate from molecular quadrupoles, (ii) interfacial energy-level lineup governed by simple electrostatics, and (iii) weak intermolecular interactions that make not only structural order but also energy distributions of the frontier orbitals sensitive to atmosphere and interface growth. This article shows an overview on these features with reference to the improved understanding of the orientation-dependent electronic structure, comprehensive mechanisms of molecular doping, and energy-level alignment. Furthermore, the engineering of ionization energy by the control of the electrostatic fields and work function of practical electrodes by contact-induced doping is briefly described for the purpose of highlighting how the electronic structure impacts the performance of organic devices.

  13. Relation of high harmonic spectra to electronic structure in N2

    International Nuclear Information System (INIS)

    Farrell, J.P.; McFarland, B.K.; Guehr, M.; Bucksbaum, P.H.

    2009-01-01

    High harmonics of N 2 exhibit a number of features that are related to the electronic structure and sub-femtosecond dynamics of the molecule. Through measurements and simulations, we show how the harmonic spectral shape, spectral phase, alignment angle dependence, and intensity dependence can be related to the strong-field ionization and recombination dynamics of the HOMO and HOMO-1 electron orbitals. A field-free static model of the molecule is insufficient to explain the observations.

  14. Temperature dependence of the magnetization of canted spin structures

    DEFF Research Database (Denmark)

    Jacobsen, Henrik; Lefmann, Kim; Brok, Erik

    2012-01-01

    Numerous studies of the low-temperature saturation magnetization of ferrimagnetic nanoparticles and diamagnetically substituted ferrites have shown an anomalous temperature dependence. It has been suggested that this is related to freezing of canted magnetic structures. We present models...... for the temperature dependence of the magnetization of a simple canted spin structure in which relaxation can take place at finite temperatures between spin configurations with different canting angles. We show that the saturation magnetization may either decrease or increase with decreasing temperature, depending...

  15. Electronic conductance of quantum wire with serial periodic potential structures

    International Nuclear Information System (INIS)

    Fayad, Hisham M.; Shabat, Mohammed M.; Abdus Salam International Centre for Theoretical Physics, Trieste

    2000-08-01

    A theory based on the total transfer matrix is presented to investigate the electronic conductance in a quantum wire with serial periodic potentials. We apply the formalism in computation of the electronic conductance in a wire with different physical parameters of the wire structure. The numerical results could be used in designing some future quantum electronic devices. (author)

  16. Organic/metal interfaces. Electronic and structural properties

    Energy Technology Data Exchange (ETDEWEB)

    Duhm, Steffen

    2008-07-17

    This work addresses several important topics of the field of organic electronics. The focus lies on organic/metal interfaces, which exist in all organic electronic devices. Physical properties of such interfaces are crucial for device performance. Four main topics have been covered: (i) the impact of molecular orientation on the energy levels, (ii) energy level tuning with strong electron acceptors, (iii) the role of thermodynamic equilibrium at organic/ organic homo-interfaces and (iv) the correlation of interfacial electronic structure and bonding distance. To address these issues a broad experimental approach was necessary: mainly ultraviolet photoelectron spectroscopy was used, supported by X-ray photoelectron spectroscopy, metastable atom electron spectroscopy, X-ray diffraction and X-ray standing waves, to examine vacuum sublimed thin films of conjugated organic molecules (COMs) in ultrahigh vacuum. (i) A novel approach is presented to explain the phenomenon that the ionization energy in molecular assemblies is orientation dependent. It is demonstrated that this is due to a macroscopic impact of intramolecular dipoles on the ionization energy in molecular assemblies. Furthermore, the correlation of molecular orientation and conformation has been studied in detail for COMs on various substrates. (ii) A new approach was developed to tune hole injection barriers ({delta}{sub h}) at organic/metal interfaces by adsorbing a (sub-) monolayer of an organic electron acceptor on the metal electrode. Charge transfer from the metal to the acceptor leads to a chemisorbed layer, which reduces {delta}{sub h} to the COM overlayer. This concept was tested with three acceptors and a lowering of {delta}{sub h} of up to 1.2 eV could be observed. (iii) A transition from vacuum-level alignment to molecular level pinning at the homo-interface between a lying monolayer and standing multilayers of a COM was observed, which depended on the amount of a pre-deposited acceptor. The

  17. Stacking-dependent electronic property of trilayer graphene epitaxially grown on Ru(0001)

    Energy Technology Data Exchange (ETDEWEB)

    Que, Yande; Xiao, Wende, E-mail: wdxiao@iphy.ac.cn, E-mail: hjgao@iphy.ac.cn; Chen, Hui; Wang, Dongfei; Du, Shixuan; Gao, Hong-Jun, E-mail: wdxiao@iphy.ac.cn, E-mail: hjgao@iphy.ac.cn [Institute of Physics and University of Chinese Academy of Sciences, Chinese Academy of Sciences, Beijing 100190 (China)

    2015-12-28

    The growth, atomic structure, and electronic property of trilayer graphene (TLG) on Ru(0001) were studied by low temperature scanning tunneling microscopy and spectroscopy in combined with tight-binding approximation (TBA) calculations. TLG on Ru(0001) shows a flat surface with a hexagonal lattice due to the screening effect of the bottom two layers and the AB-stacking in the top two layers. The coexistence of AA- and AB-stacking in the bottom two layers leads to three different stacking orders of TLG, namely, ABA-, ABC-, and ABB-stacking. STS measurements combined with TBA calculations reveal that the density of states of TLG with ABC- and ABB-stacking is characterized by one and two sharp peaks near to the Fermi level, respectively, in contrast to the V-shaped feature of TLG with ABA-stacking. Our work demonstrates that TLG on Ru(0001) might be an ideal platform for exploring stacking-dependent electronic properties of graphene.

  18. Empirical pseudo-potential studies on electronic structure of ...

    Indian Academy of Sciences (India)

    Home; Journals; Bulletin of Materials Science; Volume 31; Issue 3. Empirical pseudo-potential studies on electronic structure of semiconducting quantum dots. Anjali Kshirsagar Neelesh ... Theoretical investigations of electronic structure of quantum dots is of current interest in nanophase materials. Empirical theories such ...

  19. Effects of thickness on electronic structure of titanium thin films

    Indian Academy of Sciences (India)

    Effects of thickness on the electronic structure of e-beam evaporated thin titanium films were studied using near-edge X-ray absorption ... become a powerful experimental technique to get electronic structural information of elements or .... the Stanford Synchrotron Radiation Laboratory (SSRL). The beamline 8·2 is a bending ...

  20. Electronic structures of elements according to ionization energies.

    Science.gov (United States)

    Zadeh, Dariush H

    2017-11-28

    The electronic structures of elements in the periodic table were analyzed using available experimental ionization energies. Two new parameters were defined to carry out the study. The first parameter-apparent nuclear charge (ANC)-quantified the overall charge of the nucleus and inner electrons observed by an outer electron during the ionization process. This parameter was utilized to define a second parameter, which presented the shielding ability of an electron against the nuclear charge. This second parameter-electron shielding effect (ESE)-provided an insight into the electronic structure of atoms. This article avoids any sort of approximation, interpolation or extrapolation. First experimental ionization energies were used to obtain the two aforementioned parameters. The second parameter (ESE) was then graphed against the electron number of each element, and was used to read the corresponding electronic structure. The ESE showed spikes/peaks at the end of each electronic shell, providing insight into when an electronic shell closes and a new one starts. The electronic structures of elements in the periodic table were mapped using this methodology. These graphs did not show complete agreement with the previously known "Aufbau" filling rule. A new filling rule was suggested based on the present observations. Finally, a new way to organize elements in the periodic table is suggested. Two earlier topics of effective nuclear charge, and shielding factor were also briefly discussed and compared numerically to demonstrate the capability of the new approach.

  1. Lattice preamorphization by ion irradiation: Fluence dependence of the electronic stopping power threshold for amorphization

    International Nuclear Information System (INIS)

    Agullo-Lopez, F.; Garcia, G.; Olivares, J.

    2005-01-01

    A thermal-spike model has been applied to characterize the damage structure of the latent tracks generated by high-energy ion irradiations on LiNbO 3 through electron excitation mechanisms. It applies to ions having electronic stopping powers both below and above the threshold value for lattice amorphization. The model allows to estimate the defect concentrations in the heavily damaged (preamorphized) regions that have not reached the threshold for amorphization. They include the halo and tail surrounding the core of a latent track. The existence of the preamorphized regions accounts for a synergy between successive irradiations and predicts a dependence of the amorphization threshold on previous irradiation fluence. The predicted dependence is in accordance with irradiation experiments using N (4.53 MeV), O (5.00 MeV), F (5.13 MeV), and Si (5 and 7.5 MeV). For electronic stopping powers above the threshold value the model describes the generation of homogeneous amorphous layers and predicts the propagation of the amorphization front with fluence. A theoretical expression, describing this propagation, has been obtained that is in reasonable agreement with silicon irradiation experiments at 5 and 7.5 MeV. The accordance is improved by including in a simple phenomenological way the velocity effect on the threshold. At the highest fluences (or depths) a significant discrepancy appears that may be attributed to the contribution of the nuclear collision damage

  2. Lewis Structures Are Models for Predicting Molecular Structure, Not Electronic Structure

    Science.gov (United States)

    Purser, Gordon H.

    1999-07-01

    This article argues against a close relationship between Lewis dot structures and electron structure obtained from quantum mechanical calculations. Lewis structures are a powerful tool for structure prediction, though they are classical models of bonding and do not predict electronic structure. The "best" Lewis structures are those that, when combined with the VSEPR model, allow the accurate prediction of molecular properties, such as polarity, bond length, bond angle, and bond strength. These structures are achieved by minimizing formal charges within the molecule, even if it requires an expanded octet on atoms beyond the second period. Lewis structures that show an expanded octet do not imply full d-orbital involvement in the bonding. They suggest that the presence of low-lying d-orbitals is important in producing observed molecular structures. Based on this work, the presence of electron density, not a large separation in charge, is responsible for the short bond lengths and large angles in species containing nonmetal atoms from beyond the second period. This result contradicts results obtained from natural population analysis, a method that attempts to derive Lewis structures from molecular orbital calculations.

  3. Width dependent collisionless electron dynamics in the static fields of the shock ramp, 2, Phase space portrait

    Directory of Open Access Journals (Sweden)

    M. Gedalin

    1997-01-01

    Full Text Available We study numerically in detail the behaviour of electrons in the strongly inhomogeneous static magnetic and electric fields, which are typical for thin quasiperpendicular collisionless shocks. We pay particular attention to the dependence of the final electron velocities on their initial velocities, for different shock widths. Electrons are completely magnetized when the shock is wide, but become demagnetized, and the energies that they acquire rapidly increase with the steepening of the field structure. One of the clear manifestations of the electron demagnetization is the loss of even approximate one-to-one correspondence of the downstream perpendicular velocity to the upstream perpendicular velocity. Electron reflection occurs despite the large cross-shock potential which accelerates electrons along the magnetic field (the regime of complete magnetization or across the shock (strong demagnetization. The reflected ion fraction is sensitive to the potential, magnetic field jump, and ramp width.

  4. Growth and Electronic Structure of Heusler Compounds for Use in Electron Spin Based Devices

    Science.gov (United States)

    Patel, Sahil Jaykumar

    Spintronic devices, where information is carried by the quantum spin state of the electron instead of purely its charge, have gained considerable interest for their use in future computing technologies. For optimal performance, a pure spin current, where all electrons have aligned spins, must be generated and transmitted across many interfaces and through many types of materials. While conventional spin sources have historically been elemental ferromagnets, like Fe or Co, these materials pro duce only partially spin polarized currents. To increase the spin polarization of the current, materials like half-metallic ferromagnets, where there is a gap in the minority spin density of states around the Fermi level, or topological insulators, where the current transport is dominated by spin-locked surface states, show promise. A class of materials called Heusler compounds, with electronic structures that range from normal metals, to half metallic ferromagnets, semiconductors, superconductors and even topological insulators, interfaces well with existing device technologies, and through the use of molecular beam epitaxy (MBE) high quality heterostructures and films can be grown. This dissertation examines the electronic structure of surfaces and interfaces of both topological insulator (PtLuSb-- and PtLuBi--) and half-metallic ferromagnet (Co2MnSi-- and Co2FeSi--) III-V semiconductor heterostructures. PtLuSb and PtLuBi growth by MBE was demonstrated on Alx In1--xSb (001) ternaries. PtLuSb (001) surfaces were observed to reconstruct with either (1x3) or c(2x2) unit cells depending on Sb overpressure and substrate temperature. viii The electronic structure of these films was studied by scanning tunneling microscopy/spectroscopy (STM/STS) and photoemission spectroscopy. STS measurements as well as angle resolved photoemission spectropscopy (ARPES) suggest that PtLuSb has a zero-gap or semimetallic band structure. Additionally, the observation of linearly dispersing surface

  5. Electron Beam Irradiation Dose Dependently Damages the Bacillus Spore Coat and Spore Membrane

    Directory of Open Access Journals (Sweden)

    S. E. Fiester

    2012-01-01

    Full Text Available Effective control of spore-forming bacilli begs suitable physical or chemical methods. While many spore inactivation techniques have been proven effective, electron beam (EB irradiation has been frequently chosen to eradicate Bacillus spores. Despite its widespread use, there are limited data evaluating the effects of EB irradiation on Bacillus spores. To study this, B. atrophaeus spores were purified, suspended in sterile, distilled water, and irradiated with EB (up to 20 kGy. Irradiated spores were found (1 to contain structural damage as observed by electron microscopy, (2 to have spilled cytoplasmic contents as measured by spectroscopy, (3 to have reduced membrane integrity as determined by fluorescence cytometry, and (4 to have fragmented genomic DNA as measured by gel electrophoresis, all in a dose-dependent manner. Additionally, cytometry data reveal decreased spore size, increased surface alterations, and increased uptake of propidium iodide, with increasing EB dose, suggesting spore coat alterations with membrane damage, prior to loss of spore viability. The present study suggests that EB irradiation of spores in water results in substantial structural damage of the spore coat and inner membrane, and that, along with DNA fragmentation, results in dose-dependent spore inactivation.

  6. Syntheses and electronic structures of decamethylmanganocenes

    International Nuclear Information System (INIS)

    Robbins, J.L.; Edelstein, N.M.; Cooper, S.R.; Smart, J.C.

    1979-01-01

    The syntheses of [(C 5 (CH 3 ) 5 ) 2 Mn]PF 6 , (C 5 (CH 3 ) 5 ) 2 Mn, and Na[(C 5 (CH 3 ) 5 ) 2 Mn] are described. Magnetic susceptibility, infrared, electrochemical, NMR, and reactivity studies suggest the formulation of these complexes as low-spin 16-, 17-, and 18-electron planar metallocenes. EPR spectra of the neutral complex are consistent with the 2 E/sub 2g/ configuration determined for other low-spin 17-electron metallocenes. 1 figure, 3 tables

  7. Orbital Models and Electronic Structure Theory

    DEFF Research Database (Denmark)

    Linderberg, Jan

    2012-01-01

    This tribute to the work by Carl Johan Ballhausen focuses on the emergence of quantitative means for the study of the electronic properties of complexes and molecules. Development, refinement and application of the orbital picture elucidated electric and magnetic features of ranges of molecules w...

  8. Electronic structure of Fe-based superconductors

    Indian Academy of Sciences (India)

    pounds [2,3] renewed great interest in the study of high-temperature superconductivity. Fe-based systems are significantly different from the cuprates. The parent compounds in cuprates are antiferromagnetic Mott insulators, where the insulating property arises due to strong electron correlation compared to the width of their ...

  9. Electron-nuclear coupling in time-dependent multicomponent density functional theory

    NARCIS (Netherlands)

    Butriy, Olena O.

    2008-01-01

    In this thesis we developed the time-dependent version of the multicomponent density functional approach to treat time-dependent electron-nuclear systems. The method enables to describe the electron-nuclear coupling fully quantum mechanically. No Born-Oppenheimer approximation is involved in the

  10. Density-dependent electron scattering in photoexcited GaAs in strongly diffusive regime

    DEFF Research Database (Denmark)

    Mics, Zoltán; D’Angio, Andrea; Jensen, Søren A.

    2013-01-01

    In a series of systematic optical pump–terahertz probe experiments, we study the density-dependent electron scattering rate in photoexcited GaAs in the regime of strong carrier diffusion. The terahertz frequency-resolved transient sheet conductivity spectra are perfectly described by the Drude...... model, directly yielding the electron scattering rates. A diffusion model is applied to determine the spatial extent of the photoexcited electron-hole gas at each moment after photoexcitation, yielding the time-dependent electron density, and hence the density-dependent electron scattering time. We find...... that the electron scattering time decreases from 320 to 60 fs, as the electron density changes from 1015 to 1019 cm−3....

  11. Syntheses and electronic structures of decamethylmetallocenes

    International Nuclear Information System (INIS)

    Robbins, J.L.

    1981-04-01

    The synthesis of decamethylmanganocene [(eta-C 5 (CH 3 ) 5 ) 2 Mn or (Me 5 Cp) 2 Mn)] is described. Magnetic susceptibility and electron paramagnetic resonance (EPR) studies show that (Me 5 Cp) 2 Mn is a low-spin, 17-electron compound with an orbitally degenerate, 2 E/sub 2g/ [e/sub 2g/ 3 a/sub 1g/ 2 ] ground state. An x-ray crystallographic study of (Me 5 Cp) 2 Mn shows that it is a monomeric, D/sub 5d/ decamethylmetallocene with metal to ring carbon distances that are about 0.3 A shorter than those determined for high-spin manganocenes. The syntheses of new (Me 5 Cp) 2 M (M = Mg,V,Cr,Co, and Ni) and [(Me 5 Cp) 2 M]PF 6 (M = Cr,Co, and Ni) compounds are described. In addition, a preparative route to a novel, dicationic decamethylmetallocene, [(Me 5 Cp) 2 Ni](PF 6 ) 2 is reported. Infrared, nuclear magnetic resonance, magnetic susceptibility, and/or x-ray crystallographic studies indicate that all the above compounds are D/sub 5d/ or D/sub 5h/ decamethylmetallocenes with low-spin electronic configurations. Cyclic voltammetry studies verify the reversibility and the one-electron nature of the (Me 5 Cp) 2 M → [(Me 5 Cp) 2 M] + (M = Cr,Mn,Fe,Co,Ni), [(Me 5 Cp) 2 Mn] - → (Me 5 Cp) 2 Mn and [(Me 5 Cp) 2 Ni] + → [Me 5 Cp) 2 Ni] 2+ redox reactions. These studies reveal that the neutral decamethylmetallocenes are much more easily oxidized than their metallocene counterparts. This result attests to the electron-donating properties of the ten substituent methyl groups. Proton and carbon-13 NMR data are reported for the diamagnetic Mg(II), Mn(I), Fe(II), Co(III), and Ni(IV) decamethylmetallocenes and for [(Me 5 Cp) 2 V(CO) 2 ] + . The uv-visible absorption spectra of the 15-, 18- and 20- electron decamethylmetallocenes are also reported

  12. Syntheses and electronic structures of decamethylmetallocenes

    Energy Technology Data Exchange (ETDEWEB)

    Robbins, J.L.

    1981-04-01

    The synthesis of decamethylmanganocene ((eta-C/sub 5/(CH/sub 3/)/sub 5/)/sub 2/Mn or (Me/sub 5/Cp)/sub 2/Mn)) is described. Magnetic susceptibility and electron paramagnetic resonance (EPR) studies show that (Me/sub 5/Cp)/sub 2/Mn is a low-spin, 17-electron compound with an orbitally degenerate, /sup 2/E/sub 2g/ (e/sub 2g//sup 3/ a/sub 1g//sup 2/) ground state. An x-ray crystallographic study of (Me/sub 5/Cp)/sub 2/Mn shows that it is a monomeric, D/sub 5d/ decamethylmetallocene with metal to ring carbon distances that are about 0.3 A shorter than those determined for high-spin manganocenes. The syntheses of new (Me/sub 5/Cp)/sub 2/M (M = Mg,V,Cr,Co, and Ni) and ((Me/sub 5/Cp)/sub 2/M)PF/sub 6/ (M = Cr,Co, and Ni) compounds are described. In addition, a preparative route to a novel, dicationic decamethylmetallocene, ((Me/sub 5/Cp)/sub 2/Ni)(PF/sub 6/)/sub 2/ is reported. Infrared, nuclear magnetic resonance, magnetic susceptibility, and/or x-ray crystallographic studies indicate that all the above compounds are D/sub 5d/ or D/sub 5h/ decamethylmetallocenes with low-spin electronic configurations. Cyclic voltammetry studies verify the reversibility and the one-electron nature of the (Me/sub 5/Cp)/sub 2/M ..-->.. ((Me/sub 5/Cp)/sub 2/M)/sup +/ (M = Cr,Mn,Fe,Co,Ni), ((Me/sub 5/Cp)/sub 2/Mn)/sup -/ ..-->.. (Me/sub 5/Cp)/sub 2/Mn and ((Me/sub 5/Cp)/sub 2/Ni)/sup +/ ..-->.. (Me/sub 5/Cp)/sub 2/Ni)/sup 2 +/ redox reactions. These studies reveal that the neutral decamethylmetallocenes are much more easily oxidized than their metallocene counterparts. This result attests to the electron-donating properties of the ten substituent methyl groups. Proton and carbon-13 NMR data are reported for the diamagnetic Mg(II), Mn(I), Fe(II), Co(III), and Ni(IV) decamethylmetallocenes and for ((Me/sub 5/Cp)/sub 2/V(CO)/sub 2/)/sup +/. The uv-visible absorption spectra of the 15-, 18- and 20- electron decamethylmetallocenes are also reported.

  13. Spin dependence in superelastic electron scattering from Na(3P)

    International Nuclear Information System (INIS)

    McClelland, J.J.; Kelley, M.H.; Celotta, R.J.

    1985-01-01

    Measurements are presented of spin asymmetries for superelastic scattering of 10-eV spin polarized electrons from the excited Na(3P/sub 3/2/) state created by linearly polarized laser optical pumping. Asymmetries as large as 16% are observed in scattering from a state which is not spin-polarized. Results are shown both as a function of scattering angle with fixed laser polarization direction, and as a function of the laser polarization direction at a fixed scattering angle

  14. Gain Dependence of the Noise in the Single Electron Transistor

    OpenAIRE

    Starmark, B.; Henning, Torsten; Korotkov, A. N.; Claeson, T.; Delsing, P.

    1998-01-01

    An extensive investigation of low frequency noise in single electron transistors as a function of gain is presented. Comparing the output noise with gain for a large number of bias points, it is found that the noise is dominated by external charge noise. For low gains we find an additional noise contribution which is compared to a model including resistance fluctuations. We conclude that this excess noise is not only due to resistance fluctuations. For one sample, we find a record low minimum...

  15. The Dependence of Machine Learning on Electronic Medical Record Quality

    OpenAIRE

    Ho, Long; Ledbetter, David; Aczon, Melissa; Wetzel, Randall

    2017-01-01

    There is growing interest in applying machine learning methods to Electronic Medical Records (EMR). Across different institutions, however, EMR quality can vary widely. This work investigated the impact of this disparity on the performance of three advanced machine learning algorithms: logistic regression, multilayer perceptron, and recurrent neural network. The EMR disparity was emulated using different permutations of the EMR collected at Children's Hospital Los Angeles (CHLA) Pediatric Int...

  16. Electronic structure engineering in silicene via atom substitution and a new two-dimensional Dirac structure Si3C

    Science.gov (United States)

    Yin, Na; Dai, Ying; Wei, Wei; Huang, Baibiao

    2018-04-01

    A lot of efforts have been made towards the band gap opening in two-dimensional silicene, the silicon version of graphene. In the present work, the electronic structures of single atom doped (B, N, Al and P) and codoped (B/N and Al/P) silicene monolayers are systematically examined on the base of density functional electronic calculations. Our results demonstrate that single atom doping can realize electron or hole doping in the silicene; while codoping, due to the syergistic effects, results in finite band gap in silicene at the Dirac point without significantly degrading the electronic properties. In addition, the characteristic of band gap shows dependence on the doping concentration. Importantly, we predict a new two-dimensional Dirac structure, the graphene-like Si3C, which also shows linear band dispersion relation around the Fermi level. Our results demonstrates an important perspective to engineer the electronic and optical properties of silicene.

  17. Electron mobilities of n-type organic semiconductors from time-dependent wavepacket diffusion method: pentacenequinone derivatives.

    Science.gov (United States)

    Zhang, WeiWei; Zhong, XinXin; Zhao, Yi

    2012-11-26

    The electron mobilities of two n-type pentacenequinone derivative organic semiconductors, 5,7,12,14-tetraaza-6,13-pentacenequinone (TAPQ5) and 1,4,8,11-tetraaza-6,13-pentacenequinone (TAPQ7), are investigated with use of the methods of electronic structure and quantum dynamics. The electronic structure calculations reveal that the two key parameters for the control of electron transfer, reorganization energy and electronic coupling, are similar for these two isomerization systems, and the charge carriers essentially display one-dimensional transport properties. The mobilities are then calculated by using the time-dependent wavepacket diffusion approach in which the dynamic fluctuations of the electronic couplings are incorporated via their correlation functions obtained from molecular dynamics simulations. The predicted mobility of TAPQ7 crystal is about six times larger than that of TAPQ5 crystal. Most interestingly, Fermi's golden rule predicts the mobilities very close to those from the time-dependent wavepacket diffusion method, even though the electronic couplings are explicitly large enough to make the perturbation theory invalid. The possible reason is analyzed from the dynamic fluctuations.

  18. Strain fields and electronic structure of antiferromagnetic CrN

    Science.gov (United States)

    Rojas, Tomas; Ulloa, Sergio E.

    2017-09-01

    We present a theoretical analysis of the role that strain plays on the electronic structure of chromium nitride (CrN) crystals. We use local spin-density approximation + U calculations to study the elastic constants, deformation potentials, and strain dependence of electron and hole masses near the fundamental gap. We consider the lowest energy antiferromagnetic models believed to describe CrN at low temperatures, and apply strain along different directions. We find relatively large deformation potentials for all models, and find increasing gaps for tensile strain along most directions. Most interestingly, we find that compressive strains should be able to close the relatively small indirect gap (≃100 meV) at moderate amplitudes ≃1.3 % . We also find large and anisotropic changes in the effective masses with strain, with principal axes closely related to the magnetic ordering of neighboring layers in the antiferromagnet. It would be interesting to consider the role that these effects may have on typical film growth on different substrates, and the possibility of monitoring optical and transport properties of thin films as strain is applied.

  19. Influence of soliton distributions on the spin-dependent electronic ...

    Indian Academy of Sciences (India)

    In this paper, a detailed numerical study of the role of selected soliton distributions on the spin-dependent ... Based on Su–. Schrieffer–Heeger (SSH) Hamiltonian and using a generalized Green's function formalism, we ... walls or solitons, which appear to be responsible for many of the remarkable properties of trans-PA ...

  20. Composition dependence of the electronic properties of UPd 2- xSn

    Science.gov (United States)

    Maksimov, I.; Litterst, F. J.; Süllow, S.; Mydosh, J. A.

    2002-03-01

    We have studied the transport properties of heavy-fermion UPd2-xSn with 0⩽x⩽0.15. Previously, it has been established that the physical and structural properties of UPd2Sn drastically depend on the Pd-stoichiometry: UPd2Sn crystallises in an orthorhombic lattice and shows a non-magnetic ground state, UPd2-xSn, x⩾0.05 is cubic and antiferromagnetically ordered. Here, we demonstrate that also the electronic transport properties of UPd2-xSn are strongly dependent on the Pd stoichiometry: while for UPd2Sn we observe a resistivity ρ characteristic for metallic heavy-fermions with a positive temperature derivative dρ/dT, cubic UPd2-xSn exhibits a negative dρ/dT up to room temperature and a violation of Matthiesen's rule. Magnitudes as well as temperature dependence of ρ for cubic UPd2-xSn are inconsistent with a semiconducting or semimetallic ground state. We discuss possible causes for this anomalous behaviour, in particular with respect to disorder and band structure effects.

  1. Electronic structure contributions to reactivity in xanthine oxidase family enzymes.

    Science.gov (United States)

    Stein, Benjamin W; Kirk, Martin L

    2015-03-01

    We review the xanthine oxidase (XO) family of pyranopterin molybdenum enzymes with a specific emphasis on electronic structure contributions to reactivity. In addition to xanthine and aldehyde oxidoreductases, which catalyze the two-electron oxidation of aromatic heterocycles and aldehyde substrates, this mini-review highlights recent work on the closely related carbon monoxide dehydrogenase (CODH) that catalyzes the oxidation of CO using a unique Mo-Cu heterobimetallic active site. A primary focus of this mini-review relates to how spectroscopy and computational methods have been used to develop an understanding of critical relationships between geometric structure, electronic structure, and catalytic function.

  2. One-Electron Theory of Metals. Cohesive and Structural Properties

    DEFF Research Database (Denmark)

    Skriver, Hans Lomholt

    The work described in the report r.nd the 16 accompanying publications is based upon a one-electron theory obtained within the local approximation to density-functional theory, and deals with the ground state of metals as obtained from selfconsistent electronic-structure calculations performed...... by means of the Linear Muffin-Tin Orbital (LMTO) method. It has been the goal of the work to establish how well this one-electron approach describes physical properties such as the crystal structures of the transition metals, the structural phase transitions in the alkali, alkaline earth, and rare earth...

  3. Temperature dependence of conductivity in high mobility MIS structures on a base of (001) silicon

    International Nuclear Information System (INIS)

    Vyrodov, E.A.; Dolgopolov, V.T.; Dorozhkin, C.I.; Zhitenev, N.B.

    1988-01-01

    Measurements of the temperature dependence of the conductivity of two-dimensional electrons in silicon MIS structures were carried out. It is shown that the observed dependence is well described by the equation σ(T) = σ(0)(1-Q(kT var-epsilon F )-P(kT/var-epsilon F )3/2 + O[(kT/var-epsilon F ) 2 ]). The variation of the coefficient Q with the density N S of the two-dimensional electrons is determined, and it is shown that the observed trend of the Q(s) curve is described by consideration of the temperature dependence of the dielectric function of a two-dimensional electron gas

  4. Selective maintenance of multi-state systems with structural dependence

    NARCIS (Netherlands)

    Dao Duc Cuong, Cuong; Zuo, Ming J.

    2017-01-01

    This paper studies the selective maintenance problem for multi-state systems with structural dependence. Each component can be in one of multiple working levels and several maintenance actions are possible to a component in a maintenance break. The components structurally form multiple hierarchical

  5. Microwave dependence of subharmonic gap structure in superconducting junctions

    DEFF Research Database (Denmark)

    Sørensen, O. Hoffman; Kofoed, Bent; Pedersen, Niels Falsig

    1974-01-01

    are integers: m=1,2,3,… and n=0,1,2,…. The power dependence of the satellite structure and the microwave-assisted tunneling structure is consistent for all junctions tested with the expression Jn2(m e Vrf / h ν), where Jn(x) is the ordinary Bessel function of order n, Vrf is the amplitude of the induced...

  6. Nodal Structure of the Electronic Wigner Function

    DEFF Research Database (Denmark)

    Schmider, Hartmut; Dahl, Jens Peder

    1996-01-01

    On the example of several atomic and small molecular systems, the regular behavior of nodal patterns in the electronic one-particle reduced Wigner function is demonstrated. An expression found earlier relates the nodal pattern solely to the dot-product of the position and the momentum vector......, if both arguments are large. An argument analogous to the ``bond-oscillatory principle'' for momentum densities links the nuclear framework in a molecule to an additional oscillatory term in momenta parallel to bonds. It is shown that these are visible in the Wigner function in terms of characteristic...

  7. Structural disorder and electron transport in graphene at low temperatures

    Science.gov (United States)

    Bobenko, N. G.; Egorushkin, V. E.; Melnikova, N. V.; Ponomarev, A. N.; Belosludtseva, A. A.; Barkalov, L. D.

    2017-12-01

    A theoretical study of electron transport characteristics of metalized epitaxial graphene with impurities and structural inhomogeneous of the short-range order type was performed. The electron relaxation time, mean free path, and diffusion coefficient were calculated and shown to be of the same order of magnitude as the corresponding values for phonon characteristics. It means that electron scattering on the short-range ordered domains has to be taken into account, especially at low temperatures when it may dominate phonon scattering.

  8. Theoretical aspects of electronic structure of high Tc superconductors

    International Nuclear Information System (INIS)

    Gupta, R.P.

    1990-01-01

    Although the mechanism responsible for the high T c superconductivity is still unknown, it is nevertheless clear that superconductivity in hole doped materials depends sensitively on the number of holes, C h , per CuO 2 plane. A correlation between C h and T c has been established. In this paper we present several examples of the critical dependence of the charge transfer and thus the value of C h on the cristallographic characteristics. For example, our electronic structure investigations of YBa 2 Cu 3 O 6.5 using several configurations of the oxygen atoms on the chains show that the order-disorder phenomena of the oxygen atoms play a crucial role on the value of C h and T c . We have also studied the variation of the charge transfer and C h as a function of hydrostatic pressure for several cuprates: La 1.85 Sr 0.15 CuO 4 (ΔT c /Δp ∼ 0.3 - 0.4 K/kbar); YBa 2 Cu 4 O 8 (ΔT c /Δp ∼ 5.5 K/kbar). We show that the values of C h increase under pressure [fr

  9. Simulation of the backscattered electron intensity of multi layer structure for the explanation of secondary electron contrast

    Energy Technology Data Exchange (ETDEWEB)

    Sulyok, A.; Toth, A.L. [Research Institute for Technical Physics and Materials Science, Budapest H-1525, P.O. Box 49 (Hungary); Zommer, L., E-mail: lzommer@ichf.edu.pl [Polish Academy of Sciences, Institute of Physical Chemistry, ul. Kasprzaka 44/52, 01-224 Warsaw (Poland); Menyhard, M. [Research Institute for Technical Physics and Materials Science, Budapest H-1525, P.O. Box 49 (Hungary); Jablonski, A. [Polish Academy of Sciences, Institute of Physical Chemistry, ul. Kasprzaka 44/52, 01-224 Warsaw (Poland)

    2013-01-15

    The intensities of the secondary electrons (SE) and of the backscattered electrons (BSE) at energy 100 eV have been measured on a Ni/C/Ni/C/Ni/C/(Si substrate) multilayer structure by exciting it with primary electrons of 5, 2.5 and 1.25 keV energies. It has been found that both intensities similarly vary while thinning the specimen. The difference as small as 4 nm in the underlying layer thicknesses resulted in visible intensity change. Utilizing this intensity change, the thickness difference of neighboring regions could be revealed from the SE image. No simple phenomenological model was found to interpret the change of intensity, thus the intensity of the BSE electrons has been calculated by means of a newly developed Monte Carlo simulation. This code also considers the secondary electron generation and transport through the solid. The calculated and measured intensities agree well supporting the validity of the model. -- Highlights: Black-Right-Pointing-Pointer similarities in scanning electron microscopy and backscattered electrons were used. Black-Right-Pointing-Pointer MC algorithm for sample made from metal and semiconductor layers was workout. Black-Right-Pointing-Pointer electron backscattering depth dependence resembles Auger depth profiling curves.

  10. Effect of high-energy electrons on the interface states of thin oxides MOS structures

    CERN Document Server

    Kaschieva, S

    2002-01-01

    The influence of high-energy electron irradiation on thermal simulated current (TSC) characteristics of n-type MOS structures with different oxide thickness has been investigated. Three groups of MOS samples with oxide thickness of 9, 28 and 56 nm are irradiated with 12 MeV electrons. It is shown that the interface traps in silicon band gap created by electron irradiation depend on the oxide thickness of the samples. The electron irradiation introduces only two kinds of defects in the structures with ultrathin oxide thickness (9 nm) at the Si-SiO sub 2 interface, while in the samples with thicker oxides (28 and 56 nm), it generates four kinds of defects. The total concentration of radiation induces defects at the Si-SiO sub 2 interface also depends on the oxide thickness of the samples

  11. Effects of thickness on electronic structure of titanium thin films

    Indian Academy of Sciences (India)

    using near-edge X-ray absorption fine structure (NEXAFS) technique at titanium L2,3 edge in total electron yield. (TEY) mode and transmission ... suring the total electron number per incident photon emi- tted from the material as a ..... hand, data points above this critical thickness at 4–10 nm in figure 4(b) reveals that BR is ...

  12. Electronic structure and equilibrium properties of hcp titanium

    Indian Academy of Sciences (India)

    The electronic structures of hexagonal-close-packed divalent titanium (3-d) and zirconium (4-d) transition metals are studied by using a non-local model potential method. From the present calculation of energy bands, Fermi energy, density of states and the electronic heat capacity of these two metals are determined and ...

  13. Weiss oscillations in the electronic structure of modulated graphene

    International Nuclear Information System (INIS)

    Tahir, M; Sabeeh, K; MacKinnon, A

    2007-01-01

    We present a theoretical study of the electronic structure of modulated graphene in the presence of a perpendicular magnetic field. The density of states and the bandwidth for the Dirac electrons in this system are determined. The appearance of unusual Weiss oscillations in the bandwidth and density of states is the main focus of this work

  14. Electronic structure analysis and vertical ionization energies of ...

    Indian Academy of Sciences (India)

    Administrator

    Electronic structure analysis and vertical ionization energies of thiophene and ethynylthiophenes. RAMAN K SINGH and MANOJ K MISHRA*. Department of Chemistry, Indian Institute of Technology Bombay, Powai 400 076 e-mail: mmishra@iitb.ac.in. Abstract. Results from different decouplings of the electron propagator ...

  15. Electronic structure and equilibrium properties of hcp titanium and ...

    Indian Academy of Sciences (India)

    The electronic structures of hexagonal-close-packed divalent titanium (3-d) and zirconium (4-d) transition metals are studied by using a non-local model potential method. From the present calculation of energy bands, Fermi energy, density of states and the electronic heat capacity of these two metals are determined and ...

  16. NMR Probe for Electrons in Semiconductor Mesoscopic Structures

    Indian Academy of Sciences (India)

    2009-11-14

    Nov 14, 2009 ... Strongly correlated electron systems: Overview. Problem: How to detect the electronic state in nanoscale structures. Two examples where the usual methods don't work. Solution: We showed NMR techniques can be very useful in such circumstances. Outline ...

  17. Comparative study of the electronic structure of natural and synthetic ...

    Indian Academy of Sciences (India)

    Comparative study of the electronic structure of natural and synthetic rubies using XAFS and EDAX analyses ... Electronics and Engineering Research Institute, Pilani 333 031, India; Dipartimento di Fisica, Universita di Roma, “La Sapienza”, 00185 P,le A.Moro, Roma, Italy; Gem Testing Laboratory, Jaipur 302 003, India ...

  18. Electronic Structure of Au25 Clusters: Between Discrete and Continuous

    KAUST Repository

    Katsiev, Khabiboulakh

    2016-07-15

    Here, an approach based on synchrotron resonant photoemission is emplyed to explore the transition between quantization and hybridization of the electronic structure in atomically precise ligand-stabilized nanoparticles. While the presence of ligands maintains quantization in Au25 clusters, their removal renders increased hybridization of the electronic states at the vicinity of the Fermi level. These observations are supported by DFT studies.

  19. Layer-dependent quantum cooperation of electron and hole states in the anomalous semimetal WTe2

    Science.gov (United States)

    Das, Pranab Kumar; di Sante, D.; Vobornik, I.; Fujii, J.; Okuda, T.; Bruyer, E.; Gyenis, A.; Feldman, B. E.; Tao, J.; Ciancio, R.; Rossi, G.; Ali, M. N.; Picozzi, S.; Yadzani, A.; Panaccione, G.; Cava, R. J.

    2016-02-01

    The behaviour of electrons and holes in a crystal lattice is a fundamental quantum phenomenon, accounting for a rich variety of material properties. Boosted by the remarkable electronic and physical properties of two-dimensional materials such as graphene and topological insulators, transition metal dichalcogenides have recently received renewed attention. In this context, the anomalous bulk properties of semimetallic WTe2 have attracted considerable interest. Here we report angle- and spin-resolved photoemission spectroscopy of WTe2 single crystals, through which we disentangle the role of W and Te atoms in the formation of the band structure and identify the interplay of charge, spin and orbital degrees of freedom. Supported by first-principles calculations and high-resolution surface topography, we reveal the existence of a layer-dependent behaviour. The balance of electron and hole states is found only when considering at least three Te-W-Te layers, showing that the behaviour of WTe2 is not strictly two dimensional.

  20. Crystal structure from one-electron theory

    DEFF Research Database (Denmark)

    Skriver, H. L.

    1985-01-01

    by the theory, the predicted crystal structures are in accord with experiment in all cases except 79Au. In addition, they have investigated the effect of pressure upon the alkali metals (3Li, 11Na, 37Rb, 55Cs) and selected lanthanide metals (57La, 58Ce, 71Lu) and actinide metals (90Th, 91Pa). In these cases...

  1. Electron Diffraction Determination of Nanoscale Structures

    Energy Technology Data Exchange (ETDEWEB)

    Parks, Joel H

    2013-03-01

    Dominant research results on adsorption on gold clusters are reviewed, including adsorption of H{sub 2}O and O{sub 2} on gold cluster cations and anions, kinetics of CO adsorption to middle sized gold cluster cations, adsorption of CO on Au{sub n}{sup +} with induced changes in structure, and H{sub 2}O enhancement of CO adsorption.

  2. Validity and factor structure of the bodybuilding dependence scale.

    Science.gov (United States)

    Smith, D; Hale, B

    2004-04-01

    To investigate the factor structure, validity, and reliability of the bodybuilding dependence scale and to investigate differences in bodybuilding dependence between men and women and competitive and non-competitive bodybuilders. Seventy two male competitive bodybuilders, 63 female competitive bodybuilders, 87 male non-competitive bodybuilders, and 63 non-competitive female bodybuilders completed the bodybuilding dependence scale (BDS), the exercise dependence questionnaire (EDQ), and the muscle dysmorphia inventory (MDI). Confirmatory factor analysis of the BDS supported a three factor model of bodybuilding dependence, consisting of social dependence, training dependence, and mastery dependence (Q = 3.16, CFI = 0.98, SRMR = 0.04). Internal reliability of all three subscales was high (Cronbach's alpha = 0.92, 0.92, and 0.93 respectively). Significant (pbodybuilders scored significantly (pbodybuilders. However, there were no significant sex differences on any of the BDS subscales (p>0.05). The three factor BDS appears to be a reliable and valid measure of bodybuilding dependence. Symptoms of bodybuilding dependence are more prevalent in competitive bodybuilders than non-competitive ones, but there are no significant sex differences in bodybuilding dependence.

  3. Structural, electrical, electronic and optical properties of melanin films

    Science.gov (United States)

    Abbas, M.; D'Amico, F.; Morresi, L.; Pinto, N.; Ficcadenti, M.; Natali, R.; Ottaviano, L.; Passacantando, M.; Cuccioloni, M.; Angeletti, M.; Gunnella, R.

    2009-03-01

    We present thick, uniform and rather flat melanin films obtained using spray deposition. The morphology of the films was investigated using Scanning Electron Microscopy (SEM) and Atomic Force Microscopy (AFM). Temperature-dependent electrical resistance of melanin thin films evidenced a semiconductor-like character and a hysteretic behavior linked to an irreversible process of water molecule desorption from the melanin film. X-ray Photoelectron Spectroscopy (XPS) was carried out to analyze the role of the functional groups in the primary and secondary structure of the macromolecule, showing that the contribution of the 5,6-dihydroxyindole-2-carboxylic acid (DHICA) subunit to the molecule is about 35%. Comparison of the optical absorption of the thick (800nm) and thin (80nm) films showed a spectral change when the thickness increases. From in vacuum photoconductivity (PC) measured at controlled temperatures, we suggest that the melanin films exhibit a possible charge transport mechanism by means of delocalized π states along the stacked planar secondary structure.

  4. ARPES measurements of SnAs electronic band structure

    Science.gov (United States)

    Bezotosnyi, P. I.; Dmitrieva, K. A.; Gavrilkin, S. Yu.; Pervakov, K. S.; Tsvetkov, A. Yu.; Martovitski, V. P.; Rybkin, A. G.; Vilkov, O. Yu.; Pudalov, V. M.

    2017-10-01

    We report experimental study of the electronic band structure of SnAs superconductor with the NaCl type lattice structure by angular resolved photoelectron spectroscopy (ARPES). The determined band structure, in general, is in a good agreement with the calculated one. However, at odd with the calculated band structure, the experimental data reveals splitting of one of the upper valence bands into three branches along the \\bar K - \\bar Γ - \\bar K and \\bar M - \\bar Γ - \\bar M' symmetry directions. We assume this splitting can be caused by the spin orbit coupling of electrons or a mixed valence of Sn atoms in the compound.

  5. Calculation of the QED correction to the recoil proton polarization by the electron structure function method

    International Nuclear Information System (INIS)

    Afanasev, A.V.; Akushevich, I.; Merenkov, N.P.

    2000-01-01

    The recoil proton polarization for the quasielastic electron-proton scattering is represented as a contraction of the electron structure and the hard part of the polarization dependent contribution into cross-section. The calculation of the hard part with first order radiative correction is performed. The obtained representation includes the leading radiative corrections in all orders of perturbation theory and the main part of the second order next-to-leading ones

  6. Cobalamins uncovered by modern electronic structure calculations

    DEFF Research Database (Denmark)

    Kepp, Kasper Planeta; Ryde, Ulf

    2009-01-01

    This review describes how computational methods have contributed to the held of cobalamin chemistry since the start of the new millennium. Cobalamins are cobalt-dependent cofactors that are used for alkyl transfer and radical initiation by several classes of enzymes. Since the entry of modern...... these are cis-steric distortions, electrostatic stabilization of radical products, the realization that nucleotide units can serve as polar handles, and the careful design of the active sites, with polar residues in the radical enzymes and non-polar residues in the transferases. Together, these strategies...

  7. Structural properties of amorphous silicon produced by electron irradiation

    International Nuclear Information System (INIS)

    Yamasaki, J.; Takeda, S.

    1999-01-01

    The structural properties of the amorphous Si (a-Si), which was created from crystalline silicon by 2 MeV electron irradiation at low temperatures about 25 K, are examined in detail by means of transmission electron microscopy and transmission electron diffraction. The peak positions in the radial distribution function (RDF) of the a-Si correspond well to those of a-Si fabricated by other techniques. The electron-irradiation-induced a-Si returns to crystalline Si after annealing at 550 C

  8. Structural complexities in the active layers of organic electronics.

    Science.gov (United States)

    Lee, Stephanie S; Loo, Yueh-Lin

    2010-01-01

    The field of organic electronics has progressed rapidly in recent years. However, understanding the direct structure-function relationships between the morphology in electrically active layers and the performance of devices composed of these materials has proven difficult. The morphology of active layers in organic electronics is inherently complex, with heterogeneities existing across multiple length scales, from subnanometer to micron and millimeter range. A major challenge still facing the organic electronics community is understanding how the morphology across all of the length scales in active layers collectively determines the device performance of organic electronics. In this review we highlight experiments that have contributed to the elucidation of structure-function relationships in organic electronics and also point to areas in which knowledge of such relationships is still lacking. Such knowledge will lead to the ability to select active materials on the basis of their inherent properties for the fabrication of devices with prespecified characteristics.

  9. Nano-structured electron transporting materials for perovskite solar cells

    Science.gov (United States)

    Liu, Hefei; Huang, Ziru; Wei, Shiyuan; Zheng, Lingling; Xiao, Lixin; Gong, Qihuang

    2016-03-01

    Organic-inorganic hybrid perovskite solar cells have been developing rapidly in the past several years, and their power conversion efficiency has reached over 20%, nearing that of polycrystalline silicon solar cells. Because the diffusion length of the hole in perovskites is longer than that of the electron, the performance of the device can be improved by using an electron transporting layer, e.g., TiO2, ZnO and TiO2/Al2O3. Nano-structured electron transporting materials facilitate not only electron collection but also morphology control of the perovskites. The properties, morphology and preparation methods of perovskites are reviewed in the present article. A comprehensive understanding of the relationship between the structure and property will benefit the precise control of the electron transporting process and thus further improve the performance of perovskite solar cells.

  10. Electronic structure of YC/sub x/

    International Nuclear Information System (INIS)

    Ivashchenko, V.I.; Lisenko, A.A.; Zhurakovskii, E.A.

    1984-01-01

    The band structures of YC/sub x/ for concentrations x = 1.0, 0.8, 0.7, and 0.6 are calculated using the coherent-potential approximation (CPA) in the linear combination of atomic orbitals (LCAO) basis. The LCAO Hamiltonian is derived from augmented plane wave (APW) calculations performed for a hypothetical stoichiometric compound with x = 1.0. The results reveal that YC/sub x/ is most stable for about 42 at% C. Most of the theoretical values are compared with experimental data. (author)

  11. Estimating density dependence from time series of population age structure.

    Science.gov (United States)

    Lande, Russell; Engen, Steinar; Saether, Bernt-Erik; Coulson, Tim

    2006-07-01

    Population fluctuations are caused by demographic and environmental stochasticity, time lags due to life history, and density dependence. We model a general life history allowing density dependence within and among age or stage classes in a population undergoing small or moderate fluctuations around a stable equilibrium. We develop a method for estimating the overall strength of density dependence measured by the rate of return toward equilibrium, and we also consider a simplified population description and forecasting using the density-dependent reproductive value. This generality comes at the cost of requiring a time series of the population age or stage structure instead of a univariate time series of adult or total population size. The method is illustrated by analyzing the dynamics of a fully censused population of red deer (Cervus elaphus) based on annual fluctuations of age structure through 21 years.

  12. Temperature dependence of the magnetization of canted spin structures

    International Nuclear Information System (INIS)

    Jacobsen, Henrik; Lefmann, Kim; Brok, Erik; Frandsen, Cathrine; Mørup, Steen

    2012-01-01

    Numerous studies of the low-temperature saturation magnetization of ferrimagnetic nanoparticles and diamagnetically substituted ferrites have shown an anomalous temperature dependence. It has been suggested that this is related to freezing of canted magnetic structures. We present models for the temperature dependence of the magnetization of a simple canted spin structure in which relaxation can take place at finite temperatures between spin configurations with different canting angles. We show that the saturation magnetization may either decrease or increase with decreasing temperature, depending on the ratio of the exchange coupling constants. This is in agreement with experimental observations. - Highlights: ► The magnetization of a canted spin structure has been calculated. ► In some cases the magnetization shows an anomalous increase at low temperatures. ► In other cases the magnetization shows an anomalous decrease at low temperatures. ► The results are in accordance with many experimental observations.

  13. Spin-dependent electronic transport properties of transition metal atoms doped α-armchair graphyne nanoribbons

    Science.gov (United States)

    Fotoohi, Somayeh; Haji-Nasiri, Saeed

    2018-04-01

    Spin-dependent electronic transport properties of single 3d transition metal (TM) atoms doped α-armchair graphyne nanoribbons (α-AGyNR) are investigated by non-equilibrium Green's function (NEGF) method combined with density functional theory (DFT). It is found that all of the impurity atoms considered in this study (Fe, Co, Ni) prefer to occupy the sp-hybridized C atom site in α-AGyNR, and the obtained structures remain planar. The results show that highly localized impurity states are appeared around the Fermi level which correspond to the 3d orbitals of TM atoms, as can be derived from the projected density of states (PDOS). Moreover, Fe, Co, and Ni doped α-AGyNRs exhibit magnetic properties due to the strong spin splitting property of the energy levels. Also for each case, the calculated current-voltage characteristic per super-cell shows that the spin degeneracy in the system is obviously broken and the current becomes strongly spin dependent. Furthermore, a high spin-filtering effect around 90% is found under the certain bias voltages in Ni doped α-AGyNR. Additionally, the structure with Ni impurity reveals transfer characteristic that is suitable for designing a spin current switch. Our findings provide a high possibility to design the next generation spin nanodevices with novel functionalities.

  14. Electronic Coupling Dependence of Ultrafast Interfacial Electron Transfer on Nanocrystalline Thin Films and Single Crystal

    Energy Technology Data Exchange (ETDEWEB)

    Lian, Tianquan

    2014-04-22

    The long-term goal of the proposed research is to understand electron transfer dynamics in nanoparticle/liquid interface. This knowledge is essential to many semiconductor nanoparticle based devices, including photocatalytic waste degradation and dye sensitized solar cells.

  15. The scale dependence of single-nucleon shell structure

    Energy Technology Data Exchange (ETDEWEB)

    Somà, V., E-mail: vittorio.soma@cea.fr [Centre de Saclay, IRFU/Service de Physique Nucléaire, 91191 Gif-sur-Yvette (France); Duguet, T. [Centre de Saclay, IRFU/Service de Physique Nucléaire, 91191 Gif-sur-Yvette (France); KU Leuven, Instituut voor Kern-en Stralingsfysica, 3001 Leuven (Belgium); Department of Physics and Astronomy, Michigan State University, East Lansing, Michigan 48824-1321 (United States); NSCL, Michigan State University, East Lansing, Michigan 48824-1321 (United States); Hergert, H. [NSCL, Michigan State University, East Lansing, Michigan 48824-1321 (United States); The Ohio State University, Columbus, Ohio 43210 (United States); Holt, J. D. [TRIUMF, 4004 Wesbrook Mall, Vancouver, BC, V6T 2A3 (Canada)

    2015-10-15

    We address the scale dependence of (effective) single-particle energies, non-observable quantities that are commonly used for interpreting nuclear structure observables measured in experiments and computed in many-body theories. We first demonstrate their scale dependence on a formal level, making them intrinsically theoretical objects, before illustrating this point via ab initio calculations in the oxygen isotopes. Finally, we consider a modified definition of effective single-particle energy and investigate its running properties.

  16. Model for ballistic spin-transport in ferromagnet/two-dimensional electron gas/ferromagnet structures

    NARCIS (Netherlands)

    Schapers, T; Nitta, J; Heersche, HB; Takayanagi, H

    The spin dependent conductance of a ferromagnet/two-dimensional electron gas ferromagnet structure is theoretically examined in the ballistic transport regime. It is shown that the spin signal can be improved considerably by making use of the spin filtering effect of a barrier at the ferromagnet

  17. Substrate dependence of electron-stimulated O - yields from dissociative electron attachment to physisorbed O2

    Science.gov (United States)

    Huels, M. A.; Parenteau, L.; Sanche, L.

    1994-03-01

    We present measurements of O- electron stimulated desorption yields obtained under identical experimental conditions from 0.15 monolayers (ML) of O2 deposited onto disordered substrates consisting of 4 ML of either Kr, Xe, C2H6, C2H4, N2O, CH3Cl, or H2O, all condensed on Pt (polycrystalline). The resulting O- yield functions, for incident electron energies below 20 eV, are compared to that obtained from the O2/Kr solid; this allows us to assess the order of magnitude effects of the local substrate environment on dissociative electron attachment (DEA) via the 2Πu and gas phase forbidden 2Σ+g,u resonances of O-2. We note that, in addition to electron energy losses in the substrate prior to DEA to O2 and post-dissociation interactions of the O- with the substrate molecules, charge or energy transfer from the O-2 transient anion to a substrate molecule, and capture of the incident electron into a dissociative anion resonance of the substrate molecule may contribute to a reduced O- yield from the physisorbed O2. In the case of O2 deposited on amorphous ice, we find that the O- signal from DEA to O2 is completely absent for electron energies below 14 eV; we attribute this to a complete quenching of the dissociative O-2(2Πu, 2Σ+) resonances by the adjacent water molecules.

  18. The surface electronic structure of Y(0001)

    International Nuclear Information System (INIS)

    Searle, C.

    1998-12-01

    Yttrium has been grown epitaxially on W(110). The growth was monitored by using photoemission spectroscopy with a synchrotron radiation source. The film thickness has been gauged by the attenuation of the W 4f 7/2 bulk component. The films have been grown reproducibly and show a prominent surface state which is indicative of good order and low contamination. Angle-Resolved Ultra-Violet Photoemission Spectroscopy has been used to examine the valence band of these ultra-thin films. The films show a very different structure to the valence band of a bulk crystal of yttrium. The differences have been investigated by a series of model calculations using the LMASA-46 tight-binding LMTO program. The calculations suggest that the ultra-thin film surface state may be hybridised with a tungsten orbital having (x 2 - y 2 ) character. (author)

  19. Effects of Structural Correlations on Electronic Properties

    International Nuclear Information System (INIS)

    Pastawski, H.M.; Weisz, J.F.

    1984-01-01

    A one dimensional alloy model is treated in the nearest neighbour tight binding approximation in which the correlation of the atoms can be adjusted. The correlation can be changed from a situation in which there is a tendency for atoms to alternate to a situation in which the atoms are randomly located, consistent with a fixed concentration c for A c B 1-c . The results show that when there is short range order, at certain energies there is a tendency for localized states and formation of structure induced minimum in the density of states. The results for the ordered case are similar to those of Charge Density Wave (CDW). A smooth transition is carried out between this case and the randomly disordered case which behaves like the Anderson model for uncorrelated disorder. (M.W.O.) [pt

  20. Reflection of the energy structure of a tungsten monocrystal nearsurface area in the secondary electron spectrum

    International Nuclear Information System (INIS)

    Artamonov, O.M.; Smirnov, O.M.; Terekhov, A.N.

    1982-01-01

    Formation of secondary electron energy spectrum during emission from the crystal layer near the surface has been considered, at that layer energy structure can be different from volumetric energy structure. Its thickness depends on the predominant mechanism of electron scattering and is determined by corresponding phenomenological parameters. It is shown that the structure in the secondary electron spectrum appears in the case when energy structure of emitting monocrystal layer can not be described in the approximation of almost free electron gas and, as experimental investigations show, approaches energy zone structure of its volume. It is also show that in the case when the energy structure of the emitting layer is satisfactorily described with the model of almost free electron gas, the SE spectrum is characterized with traditional cascade minimum. Experimental investigation of SE energy distribution was carried out for the W monocrystalline face (110). It was established that distinct structure in the SE spectrum appears only after electrochemical polishing of the specimen surface. It is related to the appearance of ''far'' order in the monocrystal emission layer on initially disturbed tungsten surface during such treatment. Disturbance of tungsten monocrystal surface structure on its oxidation in O 2 atmosphere results in the appearance of the cascade maximum and disappearance of distinct peculiarities in the SE spectrum

  1. Structure Identification in High-Resolution Transmission Electron Microscopic Images

    DEFF Research Database (Denmark)

    Vestergaard, Jacob Schack; Kling, Jens; Dahl, Anders Bjorholm

    2014-01-01

    A connection between microscopic structure and macroscopic properties is expected for almost all material systems. High-resolution transmission electron microscopy is a technique offering insight into the atomic structure, but the analysis of large image series can be time consuming. The present ...

  2. Determination of conduction and valence band electronic structure ...

    Indian Academy of Sciences (India)

    Abstract. Electronic structures of rutile and anatase polymorph of TiO2 were determined by resonant inelas- tic X-ray scattering measurements and FEFF9.0 calculations. Difference between crystalline structures led to shifts in the rutile Ti d-band to lower energy with respect to anatase, i.e., decrease in band gap. Anatase ...

  3. Electronic shell structure and chemisorption on gold nanoparticles

    DEFF Research Database (Denmark)

    Larsen, Ask Hjorth; Kleis, Jesper; Thygesen, Kristian Sommer

    2011-01-01

    to distort considerably, creating large band gaps at the Fermi level. For up to 200 atoms we consider structures generated with a simple EMT potential and clusters based on cuboctahedra and icosahedra. All types of cluster geometry exhibit jelliumlike electronic shell structure. We calculate adsorption...

  4. Electronic structure of palladium and its relation to uv spectroscopy

    DEFF Research Database (Denmark)

    Christensen, N.E.

    1976-01-01

    The electronic-energy-band structure of palladium has been calculated by means of the relativistic augmented-plane-wave method covering energies up to 30 eV above the Fermi level. The optical interband transitions producing structure in the dielectric function up to photon energies of 25 eV have ...

  5. Transmission of electrons through insulating PET foils: Dependence on charge deposition, tilt angle and incident energy

    Energy Technology Data Exchange (ETDEWEB)

    Keerthisinghe, D., E-mail: darshika.keerthisinghe@wmich.edu [Department of Physics, Western Michigan University, Kalamazoo, MI 49008 (United States); Dassanayake, B.S. [Department of Physics, University of Peradeniya, Peradeniya (Sri Lanka); Wickramarachchi, S.J. [Department of Physics, Western Michigan University, Kalamazoo, MI 49008 (United States); Stolterfoht, N. [Helmholtz-Zentrum Berlin für Materialien und Energie, D-14109 Berlin (Germany); Tanis, J.A. [Department of Physics, Western Michigan University, Kalamazoo, MI 49008 (United States)

    2016-09-01

    Transmission of electrons through insulating polyethylene terephthalate (PET) nanocapillaries was observed as a function of charge deposition, angular and energy dependence. Two samples with capillary diameters 100 and 200 nm and pore densities 5 × 10{sup 8}/cm{sup 2} and 5 × 10{sup 7}/cm{sup 2}, respectively, were studied for incident electron energies of 300, 500 and 800 eV. Transmission and steady state of the electrons were attained after a time delay during which only a few electron counts were observed. The transmission through the capillaries depended on the tilt angle with both elastic and inelastic electrons going through. The guiding ability of electrons was found to increase with the incident energy in contrast to previous measurements in our laboratory for a similar PET foil.

  6. Chemical modulation of electronic structure at the excited state

    Science.gov (United States)

    Li, F.; Song, C.; Gu, Y. D.; Saleem, M. S.; Pan, F.

    2017-12-01

    Spin-polarized electronic structures are the cornerstone of spintronics, and have thus attracted a significant amount of interest; in particular, researchers are looking into how to modulate the electronic structure to enable multifunctional spintronics applications, especially in half-metallic systems. However, the control of the spin polarization has only been predicted in limited two-dimensional systems with spin-polarized Dirac structures and is difficult to achieve experimentally. Here, we report the modulation of the electronic structure in the light-induced excited state in a typical half-metal, L a1 /2S r1 /2Mn O3 -δ . According to the spin-transport measurements, there appears a light-induced increase in magnetoresistance due to the enhanced spin scattering, which is closely associated with the excited spin polarization. Strikingly, the light-induced variation can be enhanced via alcohol processing and reduced by oxygen annealing. X-ray photoelectron spectroscopy measurements show that in the chemical process, a redox reaction occurs with a change in the valence of Mn. Furthermore, first-principles calculations reveal that the change in the valence of Mn alters the electronic structure and consequently modulates the spin polarization in the excited state. Our findings thus report a chemically tunable electronic structure, demonstrating interesting physics and the potential for multifunctional applications and ultrafast spintronics.

  7. Electron vortex magnetic holes: A nonlinear coherent plasma structure

    Energy Technology Data Exchange (ETDEWEB)

    Haynes, Christopher T., E-mail: c.t.haynes@qmul.ac.uk; Burgess, David; Sundberg, Torbjorn [School of Physics and Astronomy, Queen Mary University of London, Mile End Road, London E1 4NS (United Kingdom); Camporeale, Enrico [Multiscale Dynamics, Centrum Wiskunde and Informatica (CWI), Amsterdam (Netherlands)

    2015-01-15

    We report the properties of a novel type of sub-proton scale magnetic hole found in two dimensional particle-in-cell simulations of decaying turbulence with a guide field. The simulations were performed with a realistic value for ion to electron mass ratio. These structures, electron vortex magnetic holes (EVMHs), have circular cross-section. The magnetic field depression is associated with a diamagnetic azimuthal current provided by a population of trapped electrons in petal-like orbits. The trapped electron population provides a mean azimuthal velocity and since trapping preferentially selects high pitch angles, a perpendicular temperature anisotropy. The structures arise out of initial perturbations in the course of the turbulent evolution of the plasma, and are stable over at least 100 electron gyroperiods. We have verified the model for the EVMH by carrying out test particle and PIC simulations of isolated structures in a uniform plasma. It is found that (quasi-)stable structures can be formed provided that there is some initial perpendicular temperature anisotropy at the structure location. The properties of these structures (scale size, trapped population, etc.) are able to explain the observed properties of magnetic holes in the terrestrial plasma sheet. EVMHs may also contribute to turbulence properties, such as intermittency, at short scale lengths in other astrophysical plasmas.

  8. The stabilities and electron structures of Al-Mg clusters with 18 and 20 valence electrons

    Science.gov (United States)

    Yang, Huihui; Chen, Hongshan

    2017-07-01

    The spherical jellium model predicts that metal clusters having 18 and 20 valence electrons correspond to the magic numbers and will show specific stabilities. We explore in detail the geometric structures, stabilities and electronic structures of Al-Mg clusters containing 18 and 20 valence electrons by using genetic algorithm combined with density functional theories. The stabilities of the clusters are governed by the electronic configurations and Mg/Al ratios. The clusters with lower Mg/Al ratios are more stable. The molecular orbitals accord with the shell structures predicted by the jellium model but the 2S level interweaves with the 1D levels and the 2S and 1D orbitals form a subgroup. The clusters having 20 valence electrons form closed 1S21P61D102S2 shells and show enhanced stability. The Al-Mg clusters with a valence electron count of 18 do not form closed shells because one 1D orbital is unoccupied. The ionization potential and electron affinity are closely related to the electronic configurations; their values are determined by the subgroups the HOMO or LUMO belong to. Supplementary material in the form of one pdf file available from the Journal web page at http://https://doi.org/10.1140/epjd/e2017-80042-9

  9. Orbital approach to the electronic structure of solids

    CERN Document Server

    Canadell, Enric; Iung, Christophe

    2012-01-01

    This book provides an intuitive yet sound understanding of how structure and properties of solids may be related. The natural link is provided by the band theory approach to the electronic structure of solids. The chemically insightful concept of orbital interaction and the essential machinery of band theory are used throughout the book to build links between the crystal and electronic structure of periodic systems. In such a way, it is shown how important tools for understandingproperties of solids like the density of states, the Fermi surface etc. can be qualitatively sketched and used to ei

  10. Engineering the Electronic Band Structure for Multiband Solar Cells

    Energy Technology Data Exchange (ETDEWEB)

    Lopez, N.; Reichertz, L.A.; Yu, K.M.; Campman, K.; Walukiewicz, W.

    2010-07-12

    Using the unique features of the electronic band structure of GaNxAs1-x alloys, we have designed, fabricated and tested a multiband photovoltaic device. The device demonstrates an optical activity of three energy bands that absorb, and convert into electrical current, the crucial part of the solar spectrum. The performance of the device and measurements of electroluminescence, quantum efficiency and photomodulated reflectivity are analyzed in terms of the Band Anticrossing model of the electronic structure of highly mismatched alloys. The results demonstrate the feasibility of using highly mismatched alloys to engineer the semiconductor energy band structure for specific device applications.

  11. Structural Vulnerability of Energy Distribution Systems; Incorporating Infrastructural Dependencies

    OpenAIRE

    Helseth, Arild; Holen, Arne T

    2008-01-01

    In this paper a method for assessing the structural vulnerability of two coupled energy distribution systems is proposed. The co-existing of an electric power distribution system and a district heating system is described and modelled, under the assumption that the operation of the district heating system is directly dependent on electric power. The structural vulnerability of the two systems subject to single failures or a set of simultaneous failures in the power system is found. Thus, the ...

  12. Design Considerations for Optimized Lateral Spring Structures for Wearable Electronics

    KAUST Repository

    Hussain, Aftab M.

    2016-03-07

    The market for wearable electronics has been gaining momentum in the recent years. For completely electronic wearable textiles with integrated sensors, actuators, computing units and communication circuitry, it is important that there is significant stretchability. This stretchability can be obtained by introducing periodic stretchable structures between the electronic circuits. In this work, we derive the equations and constraints governing the stretchability in horseshoe lateral spring structures. We have derived the optimum design and the parameters therein, to help develop the best spring structures for a given stretchability. We have also developed a figure of merit, called area efficiency of stretchability, to compare all twodimensional stretchable systems. Finally, we experimentally verify the validity of our equations by fabricating a metal/polymer bilayer thin film based stretchable horseshoe lateral spring structures. We obtain a stretchability of 1.875 which is comparable to the theoretical maxima of 2.01 for the given parameters.

  13. Studies on electronic structure of GaN(0001) surface

    CERN Document Server

    Xie Chang Kun; Xu Fa Qiang; Deng Rui; Liu Feng; Yibulaxin, K

    2002-01-01

    An electronic structure investigation on GaN(0001) is reported. The authors employ a full-potential linearized augmented plane-wave (FPLAPW) approach to calculate the partial density of state, which is in agreement with previous experimental results. The effects of the Ga3d semi-core levels on the electronic structure of GaN are discussed. The valence-electronic structure of the wurtzite GaN(0001) surface is investigated using synchrotron radiation excited angle-resolved photoemission spectroscopy. The bulk bands dispersion along GAMMA A direction in the Brillouin zones is measured using normal-emission spectra by changing photon-energy. The band structure derived from authors' experimental data is compared well with the results of authors' FPLAPW calculation. Furthermore, off-normal emission spectra are also measured along the GAMMA K and GAMMA M directions. Two surface states are identified, and their dispersions are characterized

  14. First principles based multiparadigm modeling of electronic structures and dynamics

    Science.gov (United States)

    Xiao, Hai

    Electronic structures and dynamics are the key to linking the material composition and structure to functionality and performance. An essential issue in developing semiconductor devices for photovoltaics is to design materials with optimal band gaps and relative positioning of band levels. Approximate DFT methods have been justified to predict band gaps from KS/GKS eigenvalues, but the accuracy is decisively dependent on the choice of XC functionals. We show here for CuInSe2 and CuGaSe2, the parent compounds of the promising CIGS solar cells, conventional LDA and GGA obtain gaps of 0.0-0.01 and 0.02-0.24 eV (versus experimental values of 1.04 and 1.67 eV), while the historically first global hybrid functional, B3PW91, is surprisingly the best, with band gaps of 1.07 and 1.58 eV. Furthermore, we show that for 27 related binary and ternary semiconductors, B3PW91 predicts gaps with a MAD of only 0.09 eV, which is substantially better than all modern hybrid functionals, including B3LYP (MAD of 0.19 eV) and screened hybrid functional HSE06 (MAD of 0.18 eV). The laboratory performance of CIGS solar cells (> 20% efficiency) makes them promising candidate photovoltaic devices. However, there remains little understanding of how defects at the CIGS/CdS interface affect the band offsets and interfacial energies, and hence the performance of manufactured devices. To determine these relationships, we use the B3PW91 hybrid functional of DFT with the AEP method that we validate to provide very accurate descriptions of both band gaps and band offsets. This confirms the weak dependence of band offsets on surface orientation observed experimentally. We predict that the CBO of perfect CuInSe2/CdS interface is large, 0.79 eV, which would dramatically degrade performance. Moreover we show that band gap widening induced by Ga adjusts only the VBO, and we find that Cd impurities do not significantly affect the CBO. Thus we show that Cu vacancies at the interface play the key role in

  15. Secondary-electron-emission spectroscopy of tungsten: Angular dependence and phenomenology

    International Nuclear Information System (INIS)

    Willis, R.F.; Christensen, N.E.

    1978-01-01

    Angle-resolved energy-distribution measurements of secondary-electron emission (SEE) from metals reveal spectral fine structure that relates directly to the density distribution of the one-electron states throughout E-K space located above the vacuum level E/sub v/. The angular dependence of the SEE spectra from (100), (110), and (111) tungsten surfaces has been studied as a function of polar angle 0 0 0 along azimuthal directions phi such that the energy- and angle-resolved SEE current j/sub SEE/ (E, Ω) effectively scans states throughout the 1/48th irreducible body-centered-cubic zone. Calculations have been carried out in both ''reduced'' and ''extended'' K space in order to assess the relative contribution of elastic umklapp scattering to the density distribution of contributing states profiles. The results indicate that the overall secondary-electron yield may be represented as the sum of basically two contributions J/sup total//sub SEE/ = ∫/sup π/ 0 dΩ ∫/sup E//sup max/ 0 j/sub SEE/ (E,Ω)2dE = J/sup bulk//sub SEE/ + J/sup surface/ /sub SEE/. The bulk contribution represents emission due to Bloch waves propagating out of states in the semi-infinite crystal; the surface contribution represents that part of the current due to evanescent waves at the metal-vacuum interface. Transmission-induced spectral features are observed (transmission resonances), which are not related to the density-of-states fine structure, but are due to a quantum-mechanical enhancement in the escape probability arising from wave-function matching at the emitter-vacuum interface. Bulk and surface band-structure effects are concurrently manifest in the SEE spectra via the wave-matching conditions imposed at the solid-vacuum interface. Results are discussed within the general conceptual framework provided by ''the (time-reversed) incoming final-state wave-function'' approach to electron emission phenomenology of metal surfaces

  16. Pressure dependence of the interfacial structure of potassium chloride films on iron

    Energy Technology Data Exchange (ETDEWEB)

    Olson, Dustin [Department of Chemistry and Laboratory for Surface Studies, University of Wisconsin—Milwaukee, Milwaukee, WI 53211 (United States); Gao, Hongyu; Tang, Chun [School of Engineering, University of California Merced, Merced CA 95343 (United States); Tysoe, Wilfred T. [Department of Chemistry and Laboratory for Surface Studies, University of Wisconsin—Milwaukee, Milwaukee, WI 53211 (United States); Martini, Ashlie [School of Engineering, University of California Merced, Merced CA 95343 (United States)

    2015-10-30

    Potassium chloride films on a clean iron surface are used as a model system to explore the interfacial structure of the films and the dependence of that structure on film thickness and pressure. The interfacial structure of one-, two-, three- and four-layer films is measured experimentally using low-energy electron diffraction. Those findings are then complemented by molecular dynamics simulations in which the atomic interaction between the film and substrate is tuned to match film thickness-dependent sublimation activation energy obtained from temperature-programmed desorption measurements. The resultant simulation reliably predicts the structure of thicker films and is then used to study the effect of pressure on the distribution of the lattice constant within and between each layer of the potassium chloride films. Findings indicate that both film thickness and pressure affect the structure within the films as well as the degree of registry between the film and adjacent substrate. - Highlights: • KCl films on an Fe surface are used as a model system to explore interfacial structure • Thin film structure is measured using low-energy electron diffraction • An empirical potential is tuned to match sublimation activation energy • Simulations reveal the effect of pressure on the lattice constant within the KCl films • Pressure affects the film structure and registry between film and substrate.

  17. Parallel adaptive mesh refinement for electronic structure calculations

    Energy Technology Data Exchange (ETDEWEB)

    Kohn, S.; Weare, J.; Ong, E.; Baden, S.

    1996-12-01

    We have applied structured adaptive mesh refinement techniques to the solution of the LDA equations for electronic structure calculations. Local spatial refinement concentrates memory resources and numerical effort where it is most needed, near the atomic centers and in regions of rapidly varying charge density. The structured grid representation enables us to employ efficient iterative solver techniques such as conjugate gradients with multigrid preconditioning. We have parallelized our solver using an object-oriented adaptive mesh refinement framework.

  18. Modeling of Electronic Properties in Organic Semiconductor Device Structures

    Science.gov (United States)

    Chang, Hsiu-Chuang

    Organic semiconductors (OSCs) have recently become viable for a wide range of electronic devices, some of which have already been commercialized. With the mechanical flexibility of organic materials and promising performance of organic field effect transistors (OFETs) and organic bulk heterojunction devices, OSCs have been demonstrated in applications such as radio frequency identification tags, flexible displays, and photovoltaic cells. Transient phenomena play decisive roles in the performance of electronic devices and OFETs in particular. The dynamics of the establishment and depletion of the conducting channel in OFETs are investigated theoretically. The device structures explored resemble typical organic thin-film transistors with one of the channel contacts removed. By calculating the displacement current associated with charging and discharging of the channel in these capacitors, transient effects on the carrier transport in OSCs may be studied. In terms of the relevant models it is shown that the non-linearity of the process plays a key role. The non-linearity arises in the simplest case from the fact that channel resistance varies during the charging and discharging phases. Traps can be introduced into the models and their effects examined in some detail. When carriers are injected into the device, a conducting channel is established with traps that are initially empty. Gradual filling of the traps then modifies the transport characteristics of the injected charge carriers. In contrast, dc measurements as they are typically performed to characterize the transport properties of organic semiconductor channels investigate a steady state with traps partially filled. Numerical and approximate analytical models of the formation of the conducting channel and the resulting displacement currents are presented. For the process of transient carrier extraction, it is shown that if the channel capacitance is partially or completely discharged through the channel

  19. All-electron density functional theory and time-dependent density functional theory with high-order finite elements

    OpenAIRE

    Lehtovaara, Lauri; Havu, Ville; Puska, Martti

    2009-01-01

    We present for static density functional theory and time-dependent density functional theory calculations an all-electron method which employs high-order hierarchical finite-element bases. Our mesh generation scheme, in which structured atomic meshes are merged to an unstructured molecular mesh, allows a highly nonuniform discretization of the space. Thus it is possible to represent the core and valence states using the same discretization scheme, i.e., no pseudopotentials or similar treatmen...

  20. Electronic computer prediction of properties of binary refractory transition metal compounds on the base of their simplificated electronic structure

    International Nuclear Information System (INIS)

    Kutolin, S.A.; Kotyukov, V.I.

    1979-01-01

    An attempt is made to obtain calculation equations of macroscopic physico-chemical properties of transition metal refractory compounds (density, melting temperature, Debye characteristic temperature, microhardness, standard formation enthalpy, thermo-emf) using the method of the regression analysis. Apart from the compound composition the argument of the regression equation is the distribution of electron bands of d-transition metals, created by the energy electron distribution in the simplified zone structure of transition metals and approximated by Chebishev polynoms, by the position of Fermi energy on the map of distribution of electron band energy depending upon the value of quasi-impulse, multiple to the first, second and third Brillouin zone for transition metals. The maximum relative error of the regressions obtained as compared with the literary data is 15-20 rel.%

  1. Electronic structure of epitaxial chalcopyrite surfaces and interfaces for photovoltaics

    International Nuclear Information System (INIS)

    Hofmann, Andreas

    2012-01-01

    electron states was observed, which can be understood as a higher localization of electronic states and lower crystal quality. In addition, a strong rearrangement of the copper partial density of states was shown. The intimate knowledge of the electric structure was then exploited to demonstrate the valence band discontinuity between CuInSe 2 and CuIn 3 Se 5 . The analysis by photoemission yielded a valence band offset of 0.28 eV, again in reasonable agreement with theoretical results. The p-n-junction in chalcopyrite solar cells is situated near the absorber-buffer interface, which is therefore crucial for the device performance. In this thesis, ZnO deposited from metal-organic precursors on epitaxial CuInSe 2 was investigated as cadmium-free buffer material. In the course of contact formation, the interfacial region of the absorber becomes depleted of copper. Additionally, a thin intrinsic ZnSe layer is formed, prior to the growth of ZnO. The derived band alignments show no dependence on the surface orientation of the chalcopyrite substrate and are consistent with theoretical results. The conduction band lineup is favorable for the application in solar cells.

  2. The electronic structure engineering of organic dye sensitizers for solar cells: The case of JK derivatives.

    Science.gov (United States)

    Zhang, Cai-Rong; Ma, Jin-Gang; Zhe, Jian-Wu; Jin, Neng-Zhi; Shen, Yu-Lin; Wu, You-Zhi; Chen, Yu-Hong; Liu, Zi-Jiang; Chen, Hong-Shan

    2015-11-05

    The design and development of novel dye sensitizers are effective method to improve the performance of dye-sensitized solar cells (DSSCs) because dye sensitizers have significant influence on photo-to-current conversion efficiency. In the procedure of dye sensitizer design, it is very important to understand how to tune their electronic structures and related properties through the substitution of electronic donors, acceptors, and conjugated bridges in dye sensitizers. Here, the electronic structures and excited-state properties of organic JK dye sensitizers are calculated by using density functional theory (DFT) and time dependent DFT methods. Based upon the calculated results, we investigated the role of different electronic donors, acceptors, and π-conjugated bridges in the modification of electronic structures, absorption properties, as well as the free energy variations for electron injection and dye regeneration. In terms of the analysis of transition configurations and molecular orbitals, the effective chromophores which are favorable for electron injection in DSSCs are addressed. Meanwhile, considering the absorption spectra and free energy variation, the promising electronic donors, π-conjugated bridges, and acceptors are presented to design dye sensitizers. Copyright © 2015 Elsevier B.V. All rights reserved.

  3. Electric potential structures and propagation of electron beams injected from a spacecraft into a plasma

    Science.gov (United States)

    Singh, Nagendra; Hwang, K. S.

    1988-01-01

    One-dimensional Vlasov simulations are used to study the propagation of electron beams injected from a spacecraft into an ambient plasma and the associated potential structures. It is shown that, for a given beam velocity, the propagation velocity and the potential structure depends on the beam density. In the case of moderate beams, a double layer forms near the beam head which propagates into the ambient plasma much more slowly than the initial beam velocity.

  4. Structural, electronic and optical properties of well-known primary explosive: Mercury fulminate

    OpenAIRE

    Yedukondalu, N.; Vaitheeswaran, G.

    2016-01-01

    Mercury Fulminate (MF) is one of the well-known primary explosives since 17th century and it has rendered invaluable service over many years. However, the correct molecular and crystal structures are determined recently after 300 years of its discovery. In the present study, we report pressure dependent structural, elastic, electronic and optical properties of MF. Non-local correction methods have been employed to capture the weak van der Waals interactions in layered and molecular energetic ...

  5. Structural study of surfactant-dependent interaction with protein

    Energy Technology Data Exchange (ETDEWEB)

    Mehan, Sumit; Aswal, Vinod K., E-mail: vkaswal@barc.gov.in [Solid State Physics Division, Bhabha Atomic Research Centre, Mumbai 400 085 (India); Kohlbrecher, Joachim [Laboratory for Neutron Scattering, Paul Scherrer Institut, CH-5232 PSI Villigen (Switzerland)

    2015-06-24

    Small-angle neutron scattering (SANS) has been used to study the complex structure of anionic BSA protein with three different (cationic DTAB, anionic SDS and non-ionic C12E10) surfactants. These systems form very different surfactant-dependent complexes. We show that the structure of protein-surfactant complex is initiated by the site-specific electrostatic interaction between the components, followed by the hydrophobic interaction at high surfactant concentrations. It is also found that hydrophobic interaction is preferred over the electrostatic interaction in deciding the resultant structure of protein-surfactant complexes.

  6. Structural and electronic relationships between the lanthanide and actinide elements

    International Nuclear Information System (INIS)

    Johansson, Boerje

    2000-01-01

    The similarity and difference between the solid state properties of the 4f and 5f transition metals are pointed out. The heavier 5f elements show properties which have direct correspondence to the early 4f transition metals, suggesting a localized behaviour of the 5f electrons for those metals. On the other hand, the fact that Pu metal has a 30% lower volume than its neighbour heavier element, Am, suggests a tremendous difference in the properties of the 5f electrons for this element relative to the heavier actinides. This change in behaviour between Pu and Am can be viewed as a Mott transition within the 5f shell as a function of the atomic number Z. On the metallic 5f side of the Mott transition (i.e., early actinides), the elements show most unusual crystal structures, the common feature being their low symmetry. An analogous behaviour for the lanthanides is found in cerium metal under compression, where structures typical for the light actinides have been observed experimentally. A generalized phase diagram for the actinides is shown to contain features comparable to the individual phase diagram of Ce metal. The crystal structure behaviour of the lanthanides and heavier actinides is determined by the number of 5d (or 6d) electrons in the metallic state, since for these elements the f electrons are localized and nonbonding. For the earlier actinide metals electronic structure calculations - where the 5f orbitals are treated as part of the valence bands - account very well for the observed ground state crystal structures. The distorted structures can be understood as Peierls distortions away from the symmetric bcc structure and originate from strongly bonding 5f electrons occupying relatively narrow 5f states. High pressure is an extremely useful experimental tool to demonstrate the interrelationship between the lanthanides and the actinides

  7. Diameter-dependent electronic transport properties of Au-catalyst/Ge-nanowire Schottky diodes

    Energy Technology Data Exchange (ETDEWEB)

    Picraux, S Thomas [Los Alamos National Laboratory; Leonard, Francois [SNL; Swartzentruber, Brian S [SNL; Talin, A Alee [SNL

    2008-01-01

    We present electronic transport measurements in individual Au-catalyst/Ge-nanowire interfaces demonstrating the presence of a Schottky barrier. Surprisingly, the small-bias conductance density increases with decreasing diameter. Theoretical calculations suggest that this effect arises because electron-hole recombination in the depletion region is the dominant charge transport mechanism, with a diameter dependence of both the depletion width and the electron-hole recombination time. The recombination time is dominated by surface contributions and depends linearly on the nanowire diameter.

  8. Projectile q-dependence of electron DDCS in fast ion-He atom collision

    Science.gov (United States)

    Biswas, Shubhadeep; Kasthurirangan, S.; Nandi, S.; Misra, D.; Monti, J. M.; Rivarola, R. D.; Tribedi, L. C.

    2014-04-01

    We have measured the electron double differential cross section (DDCS) for 3.75MeV/u O8+ and O5+ colliding on He atom. The projectile q-dependence on electron emission for different angles is investigated. The DDCS ratios for two charge states are found to be dependent on emission angle and energy of the electrons. A good agreement is found between the experimental data of DDCS ratios and the continuum distorted wave-eikonal initial state (CDW-EIS) predictions.

  9. Electron-Spin Precession in Dependence of the Orientation of the External Magnetic Field.

    Science.gov (United States)

    Miah, M Idrish

    2009-03-13

    Electron-spin dynamics in semiconductor-based heterostructures has been investigated in oblique magnetic fields. Spins are generated optically by a circularly polarized light, and the dynamics of spins in dependence of the orientation (theta) of the magnetic field are studied. The electron-spin precession frequency, polarization amplitude, and decay rate as a function of theta are obtained and the reasons for their dependences are discussed. From the measured data, the values of the longitudinal and transverse components of the electron g-factor are estimated and are found to be in good agreement with those obtained in earlier investigations. The possible mechanisms responsible for the observed effects are also discussed.

  10. Bias dependence of synergistic radiation effects induced by electrons and protons on silicon bipolar junction transistors

    Science.gov (United States)

    Liu, Chaoming; Li, Xingji; Yang, Jianqun; Ma, Guoliang; Xiao, Liyi

    2015-06-01

    Bias dependence on synergistic radiation effects caused by 110 keV electrons and 170 keV protons on the current gain of 3DG130 NPN bipolar junction transistors (BJTs) is studied in this paper. Experimental results indicate that the influence induced by 170 keV protons is always enhancement effect during the sequential irradiation. However, the influence induced by 110 keV electrons on the BJT under various bias cases is different during the sequential irradiation. The transition fluence of 110 keV electrons is dependent on the bias case on the emitter-base junction of BJT.

  11. A NEW METHOD FOR EXTRACTING SPIN-DEPENDENT NEUTRON STRUCTURE FUNCTIONS FROM NUCLEAR DATA

    Energy Technology Data Exchange (ETDEWEB)

    Kahn, Y.F.; Melnitchouk, W.

    2009-01-01

    High-energy electrons are currently the best probes of the internal structure of nucleons (protons and neutrons). By collecting data on electrons scattering off light nuclei, such as deuterium and helium, one can extract structure functions (SFs), which encode information about the quarks that make up the nucleon. Spin-dependent SFs, which depend on the relative polarization of the electron beam and the target nucleus, encode quark spins. Proton SFs can be measured directly from electron-proton scattering, but those of the neutron must be extracted from proton data and deuterium or helium-3 data because free neutron targets do not exist. At present, there is no reliable method for accurately determining spin-dependent neutron SFs in the low-momentum-transfer regime, where nucleon resonances are prominent and the functions are not smooth. The focus of this study was to develop a new method for extracting spin-dependent neutron SFs from nuclear data. An approximate convolution formula for nuclear SFs reduces the problem to an integral equation, for which a recursive solution method was designed. The method was then applied to recent data from proton and deuterium scattering experiments to perform a preliminary extraction of spin-dependent neutron SFs in the resonance region. The extraction method was found to reliably converge for arbitrary test functions, and the validity of the extraction from data was verifi ed using a Bjorken integral, which relates integrals of SFs to a known quantity. This new information on neutron structure could be used to assess quark-hadron duality for the neutron, which requires detailed knowledge of SFs in all kinematic regimes.

  12. Time-dependent reliability analysis and condition assessment of structures

    International Nuclear Information System (INIS)

    Ellingwood, B.R.

    1997-01-01

    Structures generally play a passive role in assurance of safety in nuclear plant operation, but are important if the plant is to withstand the effect of extreme environmental or abnormal events. Relative to mechanical and electrical components, structural systems and components would be difficult and costly to replace. While the performance of steel or reinforced concrete structures in service generally has been very good, their strengths may deteriorate during an extended service life as a result of changes brought on by an aggressive environment, excessive loading, or accidental loading. Quantitative tools for condition assessment of aging structures can be developed using time-dependent structural reliability analysis methods. Such methods provide a framework for addressing the uncertainties attendant to aging in the decision process

  13. Latitudinal dependence of nonlinear interaction between electromagnetic ion cyclotron wave and radiation belt relativistic electrons

    Science.gov (United States)

    Su, Zhenpeng; Zhu, Hui; Xiao, Fuliang; Zheng, Huinan; Shen, Chao; Wang, Yuming; Wang, Shui

    2013-06-01

    Electromagnetic ion cyclotron (EMIC) waves are long suggested to account for the rapid loss of radiation belt relativistic electrons. Here we perform both theoretical analysis and numerical simulation to comprehensively investigate the nonlinear interaction between EMIC wave and relativistic electrons. In particular, we emphasize the dependence of nonlinear processes on the electron initial latitude. The nonlinear phase trapping yields negative equatorial pitch angle transport, with efficiency varying over the electron initial latitude, implying that it can increase the loss rate predicted by quasilinear theory. The nonlinear channel effect phase bunching produces positive equatorial pitch angle transport, less dependent on the electron initial latitude, suggesting that it can decrease the loss rate predicted by quasilinear theory. The nonlinear cluster effect phase bunching alternately causes positive and negative equatorial pitch angle transport, quasi-periodically dependent on the electron initial latitude, suggesting that it can either decrease or increase the loss rate predicted by the quasilinear theory. Such latitudinal dependence of nonlinear processes should be taken into account in the evaluation of radiation belt electron loss rate driven by EMIC waves.

  14. Human enamel structure studied by high resolution electron microscopy

    International Nuclear Information System (INIS)

    Wen, S.L.

    1989-01-01

    Human enamel structural features are characterized by high resolution electron microscopy. The human enamel consists of polycrystals with a structure similar to Ca10(PO4)6(OH)2. This article describes the structural features of human enamel crystal at atomic and nanometer level. Besides the structural description, a great number of high resolution images are included. Research into the carious process in human enamel is very important for human beings. This article firstly describes the initiation of caries in enamel crystal at atomic and unit-cell level and secondly describes the further steps of caries with structural and chemical demineralization. The demineralization in fact, is the origin of caries in human enamel. The remineralization of carious areas in human enamel has drawn more and more attention as its potential application is realized. This process has been revealed by high resolution electron microscopy in detail in this article. On the other hand, the radiation effects on the structure of human enamel are also characterized by high resolution electron microscopy. In order to reveal this phenomenon clearly, a great number of electron micrographs have been shown, and a physical mechanism is proposed. 26 references

  15. On electronic structure of polymer-derived amorphous silicon carbide ceramics

    Science.gov (United States)

    Wang, Kewei; Li, Xuqin; Ma, Baisheng; Wang, Yiguang; Zhang, Ligong; An, Linan

    2014-06-01

    The electronic structure of polymer-derived amorphous silicon carbide ceramics was studied by combining measurements of temperature-dependent conductivity and optical absorption. By comparing the experimental results to theoretical models, electronic structure was constructed for a carbon-rich amorphous silicon carbide, which revealed several unique features, such as deep defect energy level, wide band-tail band, and overlap between the band-tail band and defect level. These unique features were discussed in terms of the microstructure of the material and used to explain the electric behavior.

  16. Electron confinement in thin metal films. Structure, morphology and interactions

    Energy Technology Data Exchange (ETDEWEB)

    Dil, J.H.

    2006-05-15

    This thesis investigates the interplay between reduced dimensionality, electronic structure, and interface effects in ultrathin metal layers (Pb, In, Al) on a variety of substrates (Si, Cu, graphite). These layers can be grown with such a perfection that electron confinement in the direction normal to the film leads to the occurrence of quantum well states in their valence bands. These quantum well states are studied in detail, and their behaviour with film thickness, on different substrates, and other parameters of growth are used here to characterise a variety of physical properties of such nanoscale systems. The sections of the thesis deal with a determination of quantum well state energies for a large data set on different systems, the interplay between film morphology and electronic structure, and the influence of substrate electronic structure on their band shape; finally, new ground is broken by demonstrating electron localization and correlation effects, and the possibility to measure the influence of electron-phonon coupling in bulk bands. (orig.)

  17. Structure and thermodynamic properties of relativistic electron gases.

    Science.gov (United States)

    Liu, Yu; Wu, Jianzhong

    2014-07-01

    Relativistic effect is important in many quantum systems but theoretically complicated from both fundamental and practical perspectives. Herein we introduce an efficient computational procedure to predict the structure and energetic properties of relativistic quantum systems by mapping the Pauli principle into an effective pairwise-additive potential such that the properties of relativistic nonquantum systems can be readily predicted from conventional liquid-state methods. We applied our theoretical procedure to relativistic uniform electron gases and compared the pair correlation functions with those for systems of nonrelativistic electrons. A simple analytical expression has been developed to correlate the exchange-correlation free energy of relativistic uniform electron systems.

  18. Theoretical studies of the electronic structure of small metal clusters

    Science.gov (United States)

    Jordan, K. D.

    1982-01-01

    Theoretical studies of the electronic structure of metal clusters, in particular clusters of Group IIA and IIB atoms were conducted. Early in the project it became clear that electron correlation involving d orbitals plays a more important role in the binding of these clusters than had been previously anticipated. This necessitated that computer codes for calculating two electron integrals and for constructing the resulting CI Hamiltonions be replaced with newer, more efficient procedures. Program modification, interfacing and testing were performed. Results of both plans are reported.

  19. Electronic structure of deep impurity centers in silicon

    International Nuclear Information System (INIS)

    Oosten, A.B. van.

    1989-01-01

    This thesis reports an experimental study of deep level impurity centers in silicon, with much attention for theoretical interpretation of the data. A detailed picture of the electronic structure of several centers was obtained by magnetic resonance techniques, such as electron paramagnetic resonance (EPR), electron-nuclear double resonance (ENDOR) and field scanned ENDOR (FSE). The thesis consists of two parts. The first part deals with chalcogen (sulfur, selenium and tellurium) related impurities, which are mostly double donors. The second part is about late transition metal (nickel, palladium and platinum) impurities, which are single (Pd,Pt) or double (Ni) acceptor centers. (author). 155 refs.; 51 figs.; 23 tabs

  20. Ceramic materials on perovskite-type structure for electronic applications

    International Nuclear Information System (INIS)

    Surowiak, Z.

    2003-01-01

    Ceramic materials exhibiting the perovskite-type structure constitute among others, resource base for many fields of widely understood electronics (i.e., piezoelectronics, accustoelectronics, optoelectronics, computer science, tele- and radioelectronics etc.). Most often they are used for fabrication of different type sensors (detectors), transducers, ferroelectric memories, limiters of the electronic current intensity, etc., and hence they are numbered among so-called intelligent materials. Prototype structure of this group of materials is the structure of the mineral called perovskite (CaTiO 3 ). By means of right choice of the chemical composition of ABO 3 and deforming the regular perovskite structure (m3m) more than 5000 different chemical compounds and solid solutions exhibiting the perovskite-type structure have been fabricated. The concept of perovskite functional ceramics among often things ferroelectric ceramics, pyroelectric ceramics, piezoelectric ceramics, electrostrictive ceramics, posistor ceramics, superconductive ceramics and ferromagnetic ceramics. New possibilities of application of the perovskite-type ceramics are opened by nanotechnology. (author)

  1. Electronic states and structure of D 2 C 76

    Science.gov (United States)

    Cheng, Hai-Ping; Whetten, Robert L.

    1992-09-01

    We have examined by high-level calculations the electronic structure of the recently isolated chiral fullerene molecule C 76 (R. Ettl, I. Chao, F. Diederich and R.L. Whetten, Nature 353 (1991) 149. The relaxed structure maintains D 2 symmetry and has near-ideal bonding angles and lengths for fullerene structures. The electronic density-of-states is dominated by pπ orbitals near the Fermi energy, where it closely resembles the naive tight-binding (Hückel) pattern. The calculated low-energy optical spectrum, and the small HOMO—LUMO gap (1.1 eV) in particular, are in agreement with experiment, and allow for a detailed interpretation of observed near-infrared spectral bands, in terms of four allowed transitions. The vertical ionization potential (8.1 eV) and electron affinity (2.9 eV) are also predicted.

  2. Electron crystallography--the waking beauty of structural biology.

    Science.gov (United States)

    Pope, Christopher R; Unger, Vinzenz M

    2012-08-01

    Since its debut in the mid 1970s, electron crystallography has been a valuable alternative in the structure determination of biological macromolecules. Its reliance on single-layered or double-layered two-dimensionally ordered arrays and the ability to obtain structural information from small and disordered crystals make this approach particularly useful for the study of membrane proteins in a lipid bilayer environment. Despite its unique advantages, technological hurdles have kept electron crystallography from reaching its full potential. Addressing the issues, recent initiatives developed high-throughput pipelines for crystallization and screening. Adding progress in automating data collection, image analysis and phase extension methods, electron crystallography is poised to raise its profile and may lead the way in exploring the structural biology of macromolecular complexes. Copyright © 2012 Elsevier Ltd. All rights reserved.

  3. A multipole acceptability criterion for electronic structure theory

    International Nuclear Information System (INIS)

    Schwegler, E.; Challacombe, M.; Head-Gordon, M.

    1998-01-01

    Accurate and computationally inexpensive estimates of multipole expansion errors are crucial to the success of several fast electronic structure methods. In this paper, a new nonempirical multipole acceptability criterion is described that is directly applicable to expansions of high order moments. Several model calculations typical of electronic structure theory are presented to demonstrate its performance. For cases involving small translation distances, accuracies are increased by up to five orders of magnitude over an empirical criterion. The new multipole acceptance criterion is on average within an order of magnitude of the exact expansion error. Use of the multipole acceptance criterion in hierarchical multipole based methods as well as in traditional electronic structure methods is discussed. copyright 1998 American Institute of Physics

  4. Quasiparticle GW calculations within the GPAW electronic structure code

    DEFF Research Database (Denmark)

    Hüser, Falco

    properties are to a large extent governed by the physics on the atomic scale, that means pure quantum mechanics. For many decades, Density Functional Theory has been the computational method of choice, since it provides a fairly easy and yet accurate way of determining electronic structures and related...... properties. However, it has several drawbacks. A conceptual problem is the diculty of interpreting the calculated results with respect to experimentally measured quantities, resulting in, for example, the “band gap problem” in semiconductors. A practical issue is the necessity of adapting the method......The GPAW electronic structure code, developed at the physics department at the Technical University of Denmark, is used today by researchers all over the world to model the structural, electronic, optical and chemical properties of materials. They address fundamental questions in material science...

  5. Hysteresis loops of spin-dependent electronic current in a paramagnetic resonant tunnelling diode

    International Nuclear Information System (INIS)

    Wójcik, P; Spisak, B J; Wołoszyn, M; Adamowski, J

    2012-01-01

    Nonlinear properties of the spin-dependent electronic transport through a semiconductor resonant tunnelling diode with a paramagnetic quantum well are considered. The spin-dependent Wigner–Poisson model of the electronic transport and the two-current Mott’s formula for the independent spin channels are applied to determine the current–voltage curves of the nanodevice. Two types of the electronic current hysteresis loops are found in the current–voltage characteristics for both the spin components of the electronic current. The physical interpretation of these two types of the electronic current hysteresis loops is given based on the analysis of the spin-dependent electron densities and the potential energy profiles. The differences between the current–voltage characteristics for both the spin components of the electronic current allow us to explore the changes of the spin polarization of the current for different electric fields and determine the influence of the electronic current hysteresis on the spin polarization of the current flowing through the paramagnetic resonant tunnelling diode. (paper)

  6. Shape-dependent electronic properties of blue phosphorene nano-flakes

    Energy Technology Data Exchange (ETDEWEB)

    Bhatia, Pradeep; Swaroop, Ram; Kumar, Ashok, E-mail: ashok@cup.ac.in [Center for Physical Sciences, School of Basic and Applied Sciences, Central University of Punjab, Bathinda-151001 (India)

    2016-05-06

    In recent year’s considerable attention has been given to the first principles method for modifying and controlling electronic properties of nano-materials. We performed DFT-based calculations on the electronic properties of zigzag-edged nano-flakes of blue phosphorene with three possible shapes namely rectangular, triangular and hexagonal. We observed that HOMO-LUMO gap of zigzag phosphorene nano-flakes with different shapes is ∼2.9 eV with H-passivations and ∼0.7 – 1.2 eV in pristine cases. Electronic properties of blue phosphorene nano-flakes show the strong dependence on their shape. We observed that distributions of molecular orbitals were strongly affected by the different shapes. Zigzag edged considered nanostructures are non-magnetic and semiconducting in nature. The shape dependent electronic properties may find applications in tunable nano-electronics.

  7. Dressed projectile charge state dependence of differential electron emission from Ne atom

    Science.gov (United States)

    Biswas, S.; Monti, J. M.; Rivarola, R. D.; Tribedi, L. C.

    2015-01-01

    We study the projectile charge state dependence of doubly differential electron emission cross section (DDCS) in ionization of Ne under the impact of dressed and bare oxygen ions. Experimental DDCS results measured at different angles are compared with the calculations based on a CDW-EIS approximation using the GSZ model potential to describe projectile active-electron interaction. This prescription gives an overall very good agreement. In general a deviation from the q2-law was observed in the DDCS. The observations crudely identify the dominance of different projectile electron loss mechanisms at certain electron energy range.

  8. Dimers of nineteen-electron sandwich compounds: crystal and electronic structures, and comparison of reducing strengths.

    Science.gov (United States)

    Mohapatra, Swagat K; Fonari, Alexandr; Risko, Chad; Yesudas, Kada; Moudgil, Karttikay; Delcamp, Jared H; Timofeeva, Tatiana V; Brédas, Jean-Luc; Marder, Seth R; Barlow, Stephen

    2014-11-17

    The dimers of some Group 8 metal cyclopentadienyl/arene complexes and Group 9 metallocenes can be handled in air, yet are strongly reducing, making them useful n-dopants in organic electronics. In this work, the X-ray molecular structures are shown to resemble those of Group 8 metal cyclopentadienyl/pentadienyl or Group 9 metal cyclopentadienyl/diene model compounds. Compared to those of the model compounds, the DFT HOMOs of the dimers are significantly destabilized by interactions between the metal and the central CC σ-bonding orbital, accounting for the facile oxidation of the dimers. The lengths of these CC bonds (X-ray or DFT) do not correlate with DFT dissociation energies, the latter depending strongly on the monomer stabilities. Ru and Ir monomers are more reducing than their Fe and Rh analogues, but the corresponding dimers also exhibit much higher dissociation energies, so the estimated monomer cation/neutral dimer potentials are, with the exception of that of [RhCp2 ]2 , rather similar (-1.97 to -2.15 V vs. FeCp2 (+/0) in THF). The consequences of the variations in bond strength and redox potentials for the reactivity of the dimers are discussed. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  9. Dimers of nineteen-electron sandwich compounds: Crystal and electronic structures, and comparison of reducing strengths

    KAUST Repository

    Mohapatra, Swagat Kumar

    2014-10-03

    The dimers of some Group 8 metal cyclopentadienyl/ arene complexes and Group 9 metallocenes can be handled in air, yet are strongly reducing, making them useful n-dopants in organic electronics. In this work, the Xray molecular structures are shown to resemble those of Group 8 metal cyclopentadienyl/pentadienyl or Group 9 metal cyclopentadienyl/diene model compounds. Compared to those of the model compounds, the DFT HOMOs of the dimers are significantly destabilized by interactions between the metal and the central C-C σ-bonding orbital, accounting for the facile oxidation of the dimers. The lengths of these C-C bonds (X-ray or DFT) do not correlate with DFT dissociation energies, the latter depending strongly on the monomer stabilities. Ru and Ir monomers are more reducing than their Fe and Rh analogues, but the corresponding dimers also exhibit much higher dissociation energies, so the estimated monomer cation/neutral dimer potentials are, with the exception of that of [RhCp2]2, rather similar (-1.97 to-2.15 V vs. FeCp2 +/0 in THF). The consequences of the variations in bond strength and redox potentials for the reactivity of the dimers are discussed.

  10. Exploring the Tilt-Angle Dependence of electron tunneling across Molecular junction of Self-Assembled Alkanethiols

    DEFF Research Database (Denmark)

    Frederiksen, Thomas; Munuera, C.; Ocal, C.

    2009-01-01

    by contacting the molecular layers with the tip of a conductive force microscope. Measurements done under low-load conditions permit us to obtain reliable tilt-angle and molecular length dependencies of the low-bias conductance through the alkanethiol layers. The observed dependence on tilt-angle is stronger......Electronic transport mechanisms in molecular junctions are investigated by a combination of first-principles calculations and current−voltage measurements of several well-characterized structures. We study self-assembled layers of alkanethiols grown on Au(111) and form tunnel junctions...

  11. Temperature dependent transport of two dimensional electrons in the integral quantum Hall regime

    International Nuclear Information System (INIS)

    Wi, H.P.

    1986-01-01

    This thesis is concerned with the temperature dependent electronic transport properties of a two dimensional electron gas subject to background potential fluctuations and a perpendicular magnetic field. The author carried out an extensive temperature dependent study of the transport coefficients, in the region of an integral quantum plateau, in an In/sub x/Ga/sub 1-x/As/InP heterostructure for 4.2K 10 cm -2 meV -1 ) even at the middle between two Landau levels, which is unexpected from model calculations based on short ranged randomness. In addition, the different T dependent behavior of rho/sub xx/ between the states in the tails and those near the center of a Landau level, indicates the existence of different electron states in a Landau level. Additionally, the author reports T-dependent transport measurements in the transition region between two quantum plateaus in several different materials

  12. Brain structural connectivity and context-dependent extinction memory.

    Science.gov (United States)

    Hermann, Andrea; Stark, Rudolf; Blecker, Carlo R; Milad, Mohammed R; Merz, Christian J

    2017-08-01

    Extinction of conditioned fear represents an important mechanism in the treatment of anxiety disorders. Return of fear after successful extinction or exposure therapy in patients with anxiety disorders might be linked to poor temporal or contextual generalization of extinction due to individual differences in brain structural connectivity. The goal of this magnetic resonance imaging study was therefore to investigate the association of context-dependent extinction recall with brain structural connectivity. Diffusion-tensor imaging was used to determine the fractional anisotropy as a measure of white matter structural integrity of fiber tracts connecting central brain regions of the fear and extinction circuit (uncinate fasciculus, cingulum). Forty-five healthy men participated in a two-day fear conditioning experiment with fear acquisition in context A and extinction learning in context B on the first day. Extinction recall in the extinction context as well as renewal in the acquisition context and a novel context C took place one day later. Renewal of conditioned fear (skin conductance responses) in the acquisition context was associated with higher structural integrity of the hippocampal part of the cingulum. Enhanced structural integrity of the cingulum might be related to stronger hippocampal modulation of the dorsal anterior cingulate cortex, a region important for modulating conditioned fear output by excitatory projections to the amygdala. This finding underpins the crucial role of individual differences in the structural integrity of relevant fiber tracts for context-dependent extinction recall and return of fear after exposure therapy in anxiety disorders. © 2017 Wiley Periodicals, Inc.

  13. Band structure and unconventional electronic topology of CoSi

    Science.gov (United States)

    Pshenay-Severin, D. A.; Ivanov, Y. V.; Burkov, A. A.; Burkov, A. T.

    2018-04-01

    Semimetals with certain crystal symmetries may possess unusual electronic structure topology, distinct from that of the conventional Weyl and Dirac semimetals. Characteristic property of these materials is the existence of band-touching points with multiple (higher than two-fold) degeneracy and nonzero Chern number. CoSi is a representative of this group of materials exhibiting the so-called ‘new fermions’. We report on an ab initio calculation of the electronic structure of CoSi using density functional methods, taking into account the spin–orbit interactions. The linearized \

  14. Electronic structure of EuN: Growth, spectroscopy, and theory

    DEFF Research Database (Denmark)

    Richter, J. H.; Ruck, B.J.; Simpson, M.

    2011-01-01

    We present a detailed study of the electronic structure of europium nitride (EuN), comparing spectroscopic data to the results of advanced electronic structure calculations. We demonstrate the epitaxial growth of EuN films, and show that in contrast to other rare-earth nitrides successful growth...... and XES) at the nitrogen K edge are compared to several different theoretical models, namely, local spin density functional theory with Hubbard U corrections (LSDA+U), dynamic mean field theory (DMFT) in the Hubbard-I approximation, and quasiparticle self-consistent GW (QSGW) calculations. The DMFT...

  15. Polymeric Thin Films for Organic Electronics: Properties and Adaptive Structures

    Directory of Open Access Journals (Sweden)

    Bruno Pignataro

    2013-03-01

    Full Text Available This review deals with the correlation between morphology, structure and performance of organic electronic devices including thin film transistors and solar cells. In particular, we report on solution processed devices going into the role of the 3D supramolecular organization in determining their electronic properties. A selection of case studies from recent literature are reviewed, relying on solution methods for organic thin-film deposition which allow fine control of the supramolecular aggregation of polymers confined at surfaces in nanoscopic layers. A special focus is given to issues exploiting morphological structures stemming from the intrinsic polymeric dynamic adaptation under non-equilibrium conditions.

  16. Comparison of electronic structure between monolayer silicenes on Ag (111)

    Science.gov (United States)

    Chun-Liang, Lin; Ryuichi, Arafune; Maki, Kawai; Noriaki, Takagi

    2015-08-01

    The electronic structures of monolayer silicenes (4 × 4 and ) grown on Ag (111) surface are studied by scanning tunneling spectroscopy (STS) and density functional theory (DFT) calculations. While both phases have similar electronic structures around the Fermi level, significant differences are observed in the higher energy unoccupied states. The DFT calculations show that the contributions of Si 3pz orbitals to the unoccupied states are different because of their different buckled configurations. Project supported by the Ministry of Education, Culture, Sports, Science and Technology (MEXT) through Grants-in-Aid for Scientific Research (Grant Nos. 24241040 and 25110008) and the World Premier International Research Center Initiative (WPI), MEXT, Japan.

  17. Electronic structure of ordered and disordered Fe3Pt

    Science.gov (United States)

    Major, Zs; Dugdale, S. B.; Jarlborg, T.; Bruno, E.; Ginatempo, B.; Staunton, J. B.; Poulter, J.

    2003-06-01

    The electronic structure of invar alloys (i.e. materials in which the near absence of thermal expansion is observed) has been the focus of much study, owing both to the technological applications of these materials and interest in the fundamental mechanism that is responsible for the effect. Here, calculations of the magnetic Compton profiles are presented for ordered and disordered Fe3Pt alloys. Using linear muffin-tin orbital and KKR methods, the latter incorporating the coherent potential approximation to describe the substitutional disorder, the electronic band structure and measurable quantities such as the Fermi surface topology are presented.

  18. Electronic structure of ordered and disordered Fe sub 3 Pt

    CERN Document Server

    Major, Z; Jarlborg, T; Bruno, E; Ginatempo, B; Staunton, J B; Poulter, J

    2003-01-01

    The electronic structure of invar alloys (i.e. materials in which the near absence of thermal expansion is observed) has been the focus of much study, owing both to the technological applications of these materials and interest in the fundamental mechanism that is responsible for the effect. Here, calculations of the magnetic Compton profiles are presented for ordered and disordered Fe sub 3 Pt alloys. Using linear muffin-tin orbital and KKR methods, the latter incorporating the coherent potential approximation to describe the substitutional disorder, the electronic band structure and measurable quantities such as the Fermi surface topology are presented.

  19. Electronic structure and transport properties of intermetallics. Final report

    Energy Technology Data Exchange (ETDEWEB)

    Freeman, A.J.; Ellis, D.E.; Welsh, L.B.

    1975-12-01

    The electronic interactions responsible for the unusual properties of several important classes of materials (including the highly anisotropic layered dichalcogenides, and network and cage structure materials and pseudobinary alloys) have been investigated experimentally and theoretically. The unique ability of NMR to probe the local electronic properties of the various constituents of an intermetallic compound or alloy has provided important new information including correlations with observed changes in superconducting transition temperatures. Novel theoretical models (including relativistic effects) are found to yield energy band structures, Fermi surfaces, transport properties, charge and spin densities, generalized magnetic susceptibilities, and optical properties in very good agreement with experimental determinations of these observable phenomena. (Author) (GRA)

  20. High-energy electron irradiation of NdFeB permanent magnets: Dependence of radiation damage on the electron energy

    Energy Technology Data Exchange (ETDEWEB)

    Bizen, Teruhiko [JASRI SPring-8, 1-1-1 Kouto Sayo-cho, Sayo-gun, Hyogo 679-5198 (Japan)]. E-mail: bizen@spring8.or.jp; Asano, Yoshihiro [JASRI SPring-8, 1-1-1 Kouto Sayo-cho, Sayo-gun, Hyogo 679-5198 (Japan); RIKEN SPring-8 Center, 1-1-1 Kouto Sayo-cho, Sayo-gun, Hyogo 679-5148 (Japan); Marechal, Xavier-Marie [JASRI SPring-8, 1-1-1 Kouto Sayo-cho, Sayo-gun, Hyogo 679-5198 (Japan); Seike, Takamitsu [JASRI SPring-8, 1-1-1 Kouto Sayo-cho, Sayo-gun, Hyogo 679-5198 (Japan); Aoki, Tsuyoshi [JASRI SPring-8, 1-1-1 Kouto Sayo-cho, Sayo-gun, Hyogo 679-5198 (Japan); Fukami, Kenji [JASRI SPring-8, 1-1-1 Kouto Sayo-cho, Sayo-gun, Hyogo 679-5198 (Japan); Hosoda, Naoyasu [JASRI SPring-8, 1-1-1 Kouto Sayo-cho, Sayo-gun, Hyogo 679-5198 (Japan); Yonehara, Hiroto [JASRI SPring-8, 1-1-1 Kouto Sayo-cho, Sayo-gun, Hyogo 679-5198 (Japan); Takagi, Tetsuya [JASRI SPring-8, 1-1-1 Kouto Sayo-cho, Sayo-gun, Hyogo 679-5198 (Japan); Hara, Toru [RIKEN SPring-8 Center, 1-1-1 Kouto Sayo-cho, Sayo-gun, Hyogo 679-5148 (Japan); Tanaka, Takashi [RIKEN SPring-8 Center, 1-1-1 Kouto Sayo-cho, Sayo-gun, Hyogo 679-5148 (Japan); Kitamura, Hideo [RIKEN SPring-8 Center, 1-1-1 Kouto Sayo-cho, Sayo-gun, Hyogo 679-5148 (Japan)

    2007-05-11

    High-energy electron-beam bombardment of Nd{sub 2}Fe{sub 14}B-type permanent magnets induces radiation damage characterized by a drop in the magnetic field. Experiments carried out at the SPring-8 booster synchrotron, with 4, 6, and 8 GeV electrons, show that the drop in magnetic field is energy dependent. Electromagnetic shower simulations suggest that most of the radiation damage happens in a small region around the irradiation axis, and that the contribution of neutrons with large scattering angles or with low energies to the magnetic field change is small.

  1. Measurement of the Electron Structure Function at LEP energies

    CERN Document Server

    Abdallah, J; Adam, W; Adzic, P; Albrecht, T; Alemany-Fernandez, R; Allmendinger, T; Allport, P P; Amaldi, U; Amapane, N; Amato, S; Anashkin, E; Andreazza, A; Andringa, S; Anjos, N; Antilogus, P; Apel, W-D; Arnoud, Y; Ask, S; Asman, B; Augustin, J E; Augustinus, A; Baillon, P; Ballestrero, A; Bambade, P; Barbier, R; Bardin, D; Barker, G J; Baroncelli, A; Battaglia, M; Baubillier, M; Becks, K-H; Begalli, M; Behrmann, A; Ben-Haim, E; Benekos, N; Benvenuti, A; Berat, C; Berggren, M; Bertrand, D; Besancon, M; Besson, N; Bloch, D; Blom, M; Bluj, M; Bonesini, M; Boonekamp, M; Booth, P S L; Borisov, G; Botner, O; Bouquet, B; Bowcock, T J V; Boyko, I; Bracko, M; Brenner, R; Brodet, E; Bruckman, P; Brunet, J M; Buschbeck, B; Buschmann, P; Calvi, M; Camporesi, T; Canale, V; Carena, F; Castro, N; Cavallo, F; Chapkin, M; Charpentier, Ph; Checchia, P; Chierici, R; Chliapnikov, P; Chudoba, J; Chung, S U; Cieslik, K; Collins, P; Contri, R; Cosme, G; Cossutti, F; Costa, M J; Crennell, D; Cuevas, J; D'Hondt, J; da Silva, T; Da Silva, W; Della Ricca, G; De Angelis, A; De Boer, W; De Clercq, C; De Lotto, B; De Maria, N; De Min, A; de Paula, L; Di Ciaccio, L; Di Simone, A; Doroba, K; Drees, J; Eigen, G; Ekelof, T; Ellert, M; Elsing, M; Espirito Santo, M C; Fanourakis, G; Fassouliotis, D; Feindt, M; Fernandez, J; Ferrer, A; Ferro, F; Flagmeyer, U; Foeth, H; Fokitis, E; Fulda-Quenzer, F; Fuster, J; Gandelman, M; Garcia, C; Gavillet, Ph; Gazis, E; Gokieli, R; Golob, B; Gomez-Ceballos, G; Goncalves, P; Graziani, E; Grosdidier, G; Grzelak, K; Guy, J; Haag, C; Hallgren, A; Hamacher, K; Hamilton, K; Haug, S; Hauler, F; Hedberg, V; Hennecke, M; Hoffman, J; Holmgren, S-O; Holt, P J; Houlden, M A; Jackson, J N; Jarlskog, G; Jarry, P; Jeans, D; Johansson, E K; Jonsson, P; Joram, C; Jungermann, L; Kapusta, F; Katsanevas, S; Katsoufis, E; Kernel, G; Kersevan, B P; Kerzel, U; King, B T; Kjaer, N J; Kluit, P; Kokkinias, P; Kourkoumelis, C; Kouznetsov, O; Krumstein, Z; Kucharczyk, M; Lamsa, J; Leder, G; Ledroit, F; Leinonen, L; Leitner, R; Lemonne, J; Lepeltier, V; Lesiak, T; Liebig, W; Liko, D; Lipniacka, A; Lopes, J H; Lopez, J M; Loukas, D; Lutz, P; Lyons, L; MacNaughton, J; Malek, A; Maltezos, S; Mandl, F; Marco, J; Marco, R; Marechal, B; Margoni, M; Marin, J-C; Mariotti, C; Markou, A; Martinez-Rivero, C; Masik, J; Mastroyiannopoulos, N; Matorras, F; Matteuzzi, C; Mazzucato, F; Mazzucato, M; Mc Nulty, R; Meroni, C; Migliore, E; Mitaroff, W; Mjoernmark, U; Moa, T; Moch, M; Moenig, K; Monge, R; Montenegro, J; Moraes, D; Moreno, S; Morettini, P; Mueller, U; Muenich, K; Mulders, M; Mundim, L; Murray, W; Muryn, B; Myatt, G; Myklebust, T; Nassiakou, M; Navarria, F; Nawrocki, K; Nemecek, S; Nicolaidou, R; Nikolenko, M; Oblakowska-Mucha, A; Obraztsov, V; Olshevski, A; Onofre, A; Orava, R; Osterberg, K; Ouraou, A; Oyanguren, A; Paganoni, M; Paiano, S; Palacios, J P; Palka, H; Papadopoulou, Th D; Pape, L; Parkes, C; Parodi, F; Parzefall, U; Passeri, A; Passon, O; Peralta, L; Perepelitsa, V; Perrotta, A; Petrolini, A; Piedra, J; Pieri, L; Pierre, F; Pimenta, M; Piotto, E; Podobnik, T; Poireau, V; Pol, M E; Polok, G; Pozdniakov, V; Pukhaeva, N; Pullia, A; Radojicic, D; Rebecchi, P; Rehn, J; Reid, D; Reinhardt, R; Renton, P; Richard, F; Ridky, J; Rivero, M; Rodriguez, D; Romero, A; Ronchese, P; Roudeau, P; Rovelli, T; Ruhlmann-Kleider, V; Ryabtchikov, D; Sadovsky, A; Salmi, L; Salt, J; Sander, C; Savoy-Navarro, A; Schwickerath, U; Sekulin, R; Siebel, M; Sisakian, A; Slominski, W; Smadja, G; Smirnova, O; Sokolov, A; Sopczak, A; Sosnowski, R; Spassov, T; Stanitzki, M; Stocchi, A; Strauss, J; Stugu, B; Szczekowski, M; Szeptycka, M; Szumlak, T; Szwed, J; Tabarelli, T; Tegenfeldt, F; Timmermans, J; Tkatchev, L; Tobin, M; Todorovova, S; Tome, B; Tonazzo, A; Tortosa, P; Travnicek, P; Treille, D; Tristram, G; Trochimczuk, M; Troncon, C; Turluer, M L; Tyapkin, I A; Tyapkin, P; Tzamarias, S; Uvarov, V; Valenti, G; Van Dam, P; Van Eldik, J; van Remortel, N; Van Vulpen, I; Vegni, G; Veloso, F; Venus, W; Verdier, P; Verzi, V; Vilanova, D; Vitale, L; Vrba, V; Wahlen, H; Washbrook, A J; Weiser, C; Wicke, D; Wickens, J; Wilkinson, G; Winter, M; Witek, M; Yushchenko, O; Zalewska, A; Zalewski, P; Zavrtanik, D; Zhuravlov, V; Zimin, N I; Zintchenko, A; Zupan, M

    2010-01-01

    The hadronic part of the Electron Structure Function (ESF) has been measured for the first time, using e+e- data collected by the DELPHI experiment at LEP, at centre-of-mass energies sqrt(s) = 91.2-209.5 GeV. The data analysis is simpler than that of the measurement of the photon structure function. The ESF data are compared to predictions of phenomenological models based on the photon structure function. It is shown that the quasi-real photon virtuality contribution is significant. The presented data can serve as a cross-check of the photon structure function analyses and help in refining existing parametrizations.

  2. Anomaly in the Kumakhov radiation temperature dependence at axial channeling of electrons

    Energy Technology Data Exchange (ETDEWEB)

    Komarov, F.F.; Telegin, V.I.; Khokonov, M.Kh.

    1983-01-01

    The results of numerical solution of a kinetic equation for distribution function of axially channelled electrons obtained by Belostritsky and Kumakhov at different temperatures of crystals and calculated for the determined electron distributions spectral density of radiation are given. Analysis of the obtained dependence of the number of channelled 5 GeV electrons in tungsten along the <111> axis on depth Z has revealed that 2% of incidence beam electrons have anomalously large depths of dechannelling. Ratio of electrons with large by modulus cross section energies grows at decreasing crystal temperature from 293 to 40 K and, therefore, radiation intensity increases. Two-fold increase of radiation intensity can be attained at axial channelling of 1 GeV electrons in tungsten <111> at the temperatures of the crystal equal to 40 and 293 K and its thickness equal to 220 ..mu..m.

  3. Formation of the sodium 1-D structures in doped NaCl by high energy electron irradiation

    NARCIS (Netherlands)

    Cherkasov, FG; Mustafin, RG; L'vov, SG; Khaibullin, RI; den Hartog, HW; Vainshtein, DI; Vitol, AY; L’vov, S.G.

    1998-01-01

    An investigation of the formation and properties of linear sodium structures in electron-irradiated potassium doped NaCl crystals was carried out by means of electron spin resonance (ESR) and nuclear magnetic resonance (NMR). It has been found that the behavior of ESR and NMR signals depends on the

  4. Temperature dependency of silicon structures for magnetic field gradient sensing

    Science.gov (United States)

    Dabsch, Alexander; Rosenberg, Christoph; Stifter, Michael; Keplinger, Franz

    2018-02-01

    This work describes the temperature dependence of two sensors for magnetic field gradient sensors and demonstrates a structure to compensate for the drift of resonance frequency over a wide temperature range. The temperature effect of the sensing element is based on internal stresses induced by the thermal expansion of material, therefore FEM is used to determine the change of the eigenvalues of the sensing structure. The experimental setup utilizes a Helmholtz coil system to generate the magnetic field and to excite the MEMS structure with Lorentz forces. The MEMS structure is placed on a plate heated with resistors and cooled by a Peltier element to control the plate temperature. In the second part, we describe how one can exploit temperature sensitivity for temperature measurements and we show the opportunity to include the temperature effect to increase the sensitivity of single-crystal silicon made flux density gradient sensors.

  5. Transductive Regression for Data With Latent Dependence Structure.

    Science.gov (United States)

    Gornitz, Nico; Lima, Luiz Alberto; Varella, Luiz Eduardo; Muller, Klaus-Robert; Nakajima, Shinichi

    2017-05-18

    Analyzing data with latent spatial and/or temporal structure is a challenge for machine learning. In this paper, we propose a novel nonlinear model for studying data with latent dependence structure. It successfully combines the concepts of Markov random fields, transductive learning, and regression, making heavy use of the notion of joint feature maps. Our transductive conditional random field regression model is able to infer the latent states by combining limited labeled data of high precision with unlabeled data containing measurement uncertainty. In this manner, we can propagate accurate information and greatly reduce uncertainty. We demonstrate the usefulness of our novel framework on generated time series data with the known temporal structure and successfully validate it on synthetic as well as real-world offshore data with the spatial structure from the oil industry to predict rock porosities from acoustic impedance data.

  6. Electronic structure of nitrides PuN and UN

    Science.gov (United States)

    Lukoyanov, A. V.; Anisimov, V. I.

    2016-11-01

    The electronic structure of uranium and plutonium nitrides in ambient conditions and under pressure is investigated using the LDA + U + SO band method taking into account the spin-orbit coupling and the strong correlations of 5 f electrons of actinoid ions. The parameters of these interactions for the equilibrium cubic structure are calculated additionally. The application of pressure reduces the magnetic moment in PuN due to predominance of the f 6 configuration and the jj-type coupling. An increase in the occupancy of the 5 f state in UN leads to a decrease in the magnetic moment, which is also detected in the trigonal structure of the UN x β phase (La2O3-type structure). The theoretical results are in good agreement with the available experimental data.

  7. Electronic structure of disordered alloys, surfaces and interfaces

    CERN Document Server

    Turek, Ilja; Kudrnovský, Josef; Šob, Mojmír; Weinberger, Peter

    1997-01-01

    At present, there is an increasing interest in the prediction of properties of classical and new materials such as substitutional alloys, their surfaces, and metallic or semiconductor multilayers. A detailed understanding based on a thus of the utmost importance for fu­ microscopic, parameter-free approach is ture developments in solid state physics and materials science. The interrela­ tion between electronic and structural properties at surfaces plays a key role for a microscopic understanding of phenomena as diverse as catalysis, corrosion, chemisorption and crystal growth. Remarkable progress has been made in the past 10-15 years in the understand­ ing of behavior of ideal crystals and their surfaces by relating their properties to the underlying electronic structure as determined from the first principles. Similar studies of complex systems like imperfect surfaces, interfaces, and mul­ tilayered structures seem to be accessible by now. Conventional band-structure methods, however, are of limited use ...

  8. Investigation of the redox-dependent modulation of structure and dynamics in human cytochrome c

    Energy Technology Data Exchange (ETDEWEB)

    Imai, Mizue [Graduate School of Chemical Sciences and Engineering, Hokkaido University, Sapporo 060-0810 (Japan); Saio, Tomohide [Graduate School of Chemical Sciences and Engineering, Hokkaido University, Sapporo 060-0810 (Japan); Department of Chemistry, Faculty of Science, Hokkaido University, Sapporo 060-0810 (Japan); Kumeta, Hiroyuki [Faculty of Advanced Life Science, Hokkaido University, Sapporo 001-0021 (Japan); Uchida, Takeshi [Graduate School of Chemical Sciences and Engineering, Hokkaido University, Sapporo 060-0810 (Japan); Department of Chemistry, Faculty of Science, Hokkaido University, Sapporo 060-0810 (Japan); Inagaki, Fuyuhiko [Faculty of Advanced Life Science, Hokkaido University, Sapporo 001-0021 (Japan); Ishimori, Koichiro, E-mail: koichiro@sci.hokudai.ac.jp [Graduate School of Chemical Sciences and Engineering, Hokkaido University, Sapporo 060-0810 (Japan); Department of Chemistry, Faculty of Science, Hokkaido University, Sapporo 060-0810 (Japan)

    2016-01-22

    Redox-dependent changes in the structure and dynamics of human cytochrome c (Cyt c) were investigated by solution NMR. We found significant structural changes in several regions, including residues 23–28 (loop 3), which were further corroborated by chemical shift differences between the reduced and oxidized states of Cyt c. These differences are essential for discriminating redox states in Cyt c by cytochrome c oxidase (CcO) during electron transfer reactions. Carr-Purcell-Meiboom-Gill (CPMG) relaxation dispersion experiments identified that the region around His33 undergoes conformational exchanges on the μs-ms timescale, indicating significant redox-dependent structural changes. Because His33 is not part of the interaction site for CcO, our data suggest that the dynamic properties of the region, which is far from the interaction site for CcO, contribute to conformational changes during electron transfer to CcO. - Highlights: • Solution structure and dynamics analysis for human Cyt c by NMR. • Structural changes responsible for the discrimination of the redox state in Cyt c. • Conformational exchange in the region outside of the interaction site for CcO. • Less flexibility and rigid structure of the interaction site on Cyt c for CcO.

  9. Electron beam-induced mass transport in As–Se thin films: compositional dependence and glass network topological effects

    International Nuclear Information System (INIS)

    Trunov, M L; Cserháti, C; Lytvyn, P M; Kaganovskii, Yu; Kökényesi, S

    2013-01-01

    Electron beam (e-beam)-induced changes of surface profile morphology in As c Se 1−c (0.2 0.2 Se 0.8 are connected with lateral mass transport, which increases drastically near rigidity transition, i.e. at a coordination number r ∼ 2.2 of the glass structures when the rigidity starts to percolate through the structure. The model of the process, which reflects the compositional dependence of the stimulated mass transport, is presented. (paper)

  10. Structural dependence of the galvanomagnetic properties of transition-metal aluminide thin films

    CERN Document Server

    Kim, K W; Jeong, M H; Lee, Y P; Rhee, J Y

    1999-01-01

    The structural dependences of the galvanomagnetic properties of Co-Al and Fe-Al alloy films were investigated in this study. Ordered and disordered alloy films with thickness of 150 nm were prepared by using the flash evaporation technique on the heated and cooled substrates, respectively. The temperature dependence of resistance was measured in the range of 2 approx 300 K range with and without a magnetic field of 0.5 T. The influence of the order-disorder structural transition on the temperature dependence of the resistance is discussed in connection with the results for the magnetic properties and is analyzed in the framework of the partial localization of the electronic states and variable-range hopping conductivity.

  11. Electron-proton nonadiabaticity: Characterization and development of non-Born-Oppenheimer electronic structure methods

    Science.gov (United States)

    Sirjoosingh, Andrew Rajendra

    Nuclear quantum effects such as zero-point energy and hydrogen tunneling play an important role in a wide variety of chemical reactions. Moreover, non-Born-Oppenheimer effects are important in reactions such as proton-coupled electron transfer (PCET), which are integral to various electrocatalytic applications and bioenzymatic processes. The breakdown of the Born-Oppenheimer approximation between electronic and nuclear motions engenders the need for accurate characterization of the degree of nonadiabaticity. Furthermore, in regimes where the inclusion of these effects is vital, as it is for PCET systems, the development of non-Born-Oppenheimer quantum chemical methods is increasingly important. In this dissertation, we present diagnostics of electron-proton nonadiabaticity that can be obtained from standard electronic structure calculations and describe their application to representative systems, highlighting the mechanistic differences between two subclasses of PCET. In addition, we describe the development of new electronic structure methods within the nuclear-electronic orbital (NEO) framework, which is an orbital-based approach that inherently includes electron-proton nonadiabaticity by treating electrons and select protons quantum mechanically on equal footing. Previous studies using NEO involved applying mean-field-based approaches, which lacked sufficient electron-proton dynamical correlation, leading to overlocalized nuclear densities. Subsequent efforts focused on the development of explicitly correlated NEO approaches which, although accurate, were too computationally intractable to be practical for the study of PCET systems. In this dissertation, we describe two approaches to develop tractable NEO methods. Firstly, we describe the formulation of a multi-component density functional theory approach within the NEO framework, which involves the derivation of several electron-proton correlation functionals to accurately account for electron

  12. Electronic structure effects of amide group: Vince lactam

    Science.gov (United States)

    Novak, Igor; Kovač, Branka

    2005-03-01

    HeI photoelectron spectrum of 2-azabicyclo[2.2.1]hept-5-en-3-one (Vince lactam) has been measured. The assignment of the spectrum was made by comparison with photoelectron spectra of related compounds and by taking into account the lactam's molecular structure. The analysis of the electronic structure of amide group, in terms of inductive and conjugative effects, is presented on the basis of photoelectron spectroscopic data.

  13. Electronic structure and equilibrium properties of hcp titanium and ...

    Indian Academy of Sciences (India)

    The hcp structure is very common among the metals and the two atoms per unit cell gives an electronic structure which is more complex than that of the cubic metals. Quite a few .... into 384 sub-prisms. The centroid of each sub-prism is chosen as the g-point. To each g point so chosen, a weighting factor in proportion to the.

  14. Measuring spin-dependent structure functions at CEBAF

    Energy Technology Data Exchange (ETDEWEB)

    Schaefer, A. [Universitaet Frankfurt (Germany)

    1994-04-01

    The author analyses whether CEBAF with a 10 GeV beam could contribute significantly to the understanding of spin-dependent deep-inelastic scattering as well as semi-inclusive reactions. The main advantage of CEBAF is the much better attainable statistics, its great disadvantage its comparably low energy, which limits the accessible x-range to about 0.15 to 0.7. Within these constraints CEBAF could provide (1) high precision data which would be very valuable to understand the Q{sup 2} dependence of the spin-dependent structure functions g{sub 1}(x) and G{sub 2}(x) and (2) the by far most precise determination of the third moments of g{sub 1}(x) and g{sub 2}(x) the latter of which the author argues to be related to a fundamental property of the nucleon.

  15. Nature-Inspired Structural Materials for Flexible Electronic Devices.

    Science.gov (United States)

    Liu, Yaqing; He, Ke; Chen, Geng; Leow, Wan Ru; Chen, Xiaodong

    2017-10-25

    Exciting advancements have been made in the field of flexible electronic devices in the last two decades and will certainly lead to a revolution in peoples' lives in the future. However, because of the poor sustainability of the active materials in complex stress environments, new requirements have been adopted for the construction of flexible devices. Thus, hierarchical architectures in natural materials, which have developed various environment-adapted structures and materials through natural selection, can serve as guides to solve the limitations of materials and engineering techniques. This review covers the smart designs of structural materials inspired by natural materials and their utility in the construction of flexible devices. First, we summarize structural materials that accommodate mechanical deformations, which is the fundamental requirement for flexible devices to work properly in complex environments. Second, we discuss the functionalities of flexible devices induced by nature-inspired structural materials, including mechanical sensing, energy harvesting, physically interacting, and so on. Finally, we provide a perspective on newly developed structural materials and their potential applications in future flexible devices, as well as frontier strategies for biomimetic functions. These analyses and summaries are valuable for a systematic understanding of structural materials in electronic devices and will serve as inspirations for smart designs in flexible electronics.

  16. Electronic Structure of GdCuGe Intermetallic Compound

    Science.gov (United States)

    Lukoyanov, A. V.; Knyazev, Yu. V.; Kuz'min, Yu. I.

    2018-04-01

    The electronic structure of GdCuGe intermetallic compound has been studied. Spin-polarized energy spectrum calculations have been performed by the band method with allowance for strong electron correlations in the 4 f-shell of gadolinium ions. Antiferromagnetic ordering of GdCuGe at low temperatures has been obtained in a theoretical calculation, with the value of the effective magnetic moment of gadolinium ions reproduced in fair agreement with experimental data. The electronic density of states has been analyzed. An optical conductivity spectrum has been calculated for GdCuGe; it reveals specific features that are analogous to the ones discovered previously in the GdCuSi compound with a similar hexagonal structure.

  17. Electronic structures and photophysics of d8-d8 complexes

    Czech Academy of Sciences Publication Activity Database

    Gray, H. B.; Záliš, Stanislav; Vlček, Antonín

    2017-01-01

    Roč. 345, AUG 2017 (2017), s. 297-317 ISSN 0010-8545 R&D Projects: GA MŠk LH13015 Grant - others:COST(XE) CM1405 Institutional support: RVO:61388955 Keywords : excitation * electronic structures * photophysics Subject RIV: CG - Electrochemistry OBOR OECD: Electrochemistry (dry cells, batteries, fuel cells, corrosion metals, electrolysis) Impact factor: 13.324, year: 2016

  18. CLOPW; a mixed basis set full potential electronic structure method

    NARCIS (Netherlands)

    Bekker, H.G.; Bekker, Hermie Gerhard

    1997-01-01

    This thesis is about the development of the full potental CLOPW package for electronic structure calculations. Chapter 1 provides the necessary background in the theory of solid state physics. It gives a short overview of the effective one particle model as commonly used in solid state physics. It

  19. Understanding the structure and electronic properties of N-doped ...

    Indian Academy of Sciences (India)

    2014-11-12

    Nov 12, 2014 ... Understanding the structure and electronic properties of N-doped graphene nanoribbons upon hydrogen saturation. MICHAEL MANANGHAYA. Department of Chemical Engineering, De La Salle University, 2401 Taft Ave, Manila 1004 Philippines e-mail: mikemananghaya@gmail.com. MS received 31 May ...

  20. Variational cellular model of the molecular and crystal electronic structure

    International Nuclear Information System (INIS)

    Ferreira, L.G.; Leite, J.R.

    1977-12-01

    A variational version of the cellular method is developed to calculate the electronic structure of molecules and crystals. Due to the simplicity of the secular equation, the method is easy to be implemented. Preliminary calculations on the hydrogen molecular ion suggest that it is also accurate and of fast convergence [pt

  1. Empirical pseudo-potential studies on electronic structure of ...

    Indian Academy of Sciences (India)

    Wintec

    Abstract. Theoretical investigations of electronic structure of quantum dots is of current interest in nano- phase materials. Empirical theories such as effective mass approximation, tight binding methods and empirical pseudo-potential method are capable of explaining the experimentally observed optical properties.

  2. First-principle calculations of the structural, electronic ...

    Indian Academy of Sciences (India)

    Abstract. First-principle calculations were performed to study the structural, electronic, thermodynamic and thermal properties of ZnSxSe1−x ternary alloys using the full potential-linearized augmented plane wave method. (FP-LAPW) within the density functional theory (DFT). In this approach the Wu–Cohen generalized ...

  3. Thermodynamic, kinetic and electronic structure aspects of a charge ...

    Indian Academy of Sciences (India)

    Thermodynamic, kinetic and electronic structure aspects of a charge-transfer active bichromophoric organofullerene. K SENTHIL KUMAR and ARCHITA PATNAIK. ∗. Department of Chemistry, Indian Institute of Technology Madras, Chennai 600 036, India e-mail: archita59@yahoo.com. MS received 11 January 2012; ...

  4. First principles calculations of structural, electronic and thermal ...

    Indian Academy of Sciences (India)

    Home; Journals; Bulletin of Materials Science; Volume 37; Issue 5. First principles calculations of structural, electronic and thermal properties of lead chalcogenides PbS, PbSe and PbTe compounds. N Boukhris H Meradji S Amara Korba S Drablia S Ghemid F El Haj Hassan. Volume 37 Issue 5 August 2014 pp 1159-1166 ...

  5. Small round structured viruses (SRSVs) and transmission electron ...

    African Journals Online (AJOL)

    Administrator

    immune-electron microscopy (IEM) from patients' feces. They reported this virus particle as the causative agent of winter vomiting outbreaks in Norwalk (Kapikian et al.,. 1972). This is the remarkable landmark study of non- bacterial gastroenteritis viruses, especially for small round structured viruses (SRSVs). After that, many.

  6. Electron paramagnetic resonance parameters and local structure for ...

    Indian Academy of Sciences (India)

    theoretically studied from the superposition model for the ZFSs and the approximation formula for the g factor ... local structure would be helpful to understand the optical and magnetic properties of this material with Gd ... electron paramagnetic resonance (EPR) technique has been applied to these ions in. KY3F10 [12–15].

  7. Electron Heat Flux in Pressure Balance Structures at Ulysses

    Science.gov (United States)

    Yamauchi, Yohei; Suess, Steven T.; Sakurai, Takashi; Whitaker, Ann F. (Technical Monitor)

    2001-01-01

    Pressure balance structures (PBSs) are a common feature in the high-latitude solar wind near solar minimum. Rom previous studies, PBSs are believed to be remnants of coronal plumes and be related to network activity such as magnetic reconnection in the photosphere. We investigated the magnetic structures of the PBSs, applying a minimum variance analysis to Ulysses/Magnetometer data. At 2001 AGU Spring meeting, we reported that PBSs have structures like current sheets or plasmoids, and suggested that they are associated with network activity at the base of polar plumes. In this paper, we have analyzed high-energy electron data at Ulysses/SWOOPS to see whether bi-directional electron flow exists and confirm the conclusions more precisely. As a result, although most events show a typical flux directed away from the Sun, we have obtained evidence that some PBSs show bi-directional electron flux and others show an isotropic distribution of electron pitch angles. The evidence shows that plasmoids are flowing away from the Sun, changing their flow direction dynamically in a way not caused by Alfven waves. From this, we have concluded that PBSs are generated due to network activity at the base of polar plumes and their magnetic structures axe current sheets or plasmoids.

  8. Determination of conduction and valence band electronic structure ...

    Indian Academy of Sciences (India)

    insufficient to study in-depth unoccupied states of investigated materials because it overlooks the shallow traps. Keywords. Photo-catalysis; high-resolution RIXS; electronic structure. 1. Introduction. Photocatalysis is an emerging field that offers poten- tial to address some of the energy and waste manage- ment challenges.

  9. The structure of spinach Photosystem I studied by electron microscopy

    NARCIS (Netherlands)

    Boekema, Egbert J.; Wynn, R. Max; Malkin, Richard

    1990-01-01

    The structure of three types of Photosystem I (PS I) complex isolated from spinach chloroplasts was studied by electron microscopy and computer image analysis. Molecular projections (top views and side views) of a native PS I complex (PSI-200), an antenna-depleted PS I complex (PSI-100) and the PS I

  10. First-principle calculations of the structural, electronic ...

    Indian Academy of Sciences (India)

    First-principle calculations were performed to study the structural, electronic, thermodynamic and thermal properties of ZnSxSe1−x ternary alloys using the full potential-linearized augmented plane wave method (FP-LAPW) within the density functional theory (DFT). In this approach the Wu–Cohen generalized gradient ...

  11. Electronic structures and photophysics of d8-d8 complexes

    Czech Academy of Sciences Publication Activity Database

    Gray, H. B.; Záliš, Stanislav; Vlček, Antonín

    2017-01-01

    Roč. 345, AUG 2017 (2017), s. 297-317 ISSN 0010-8545 R&D Projects: GA MŠk LH13015 Grant - others:COST(XE) CM1405 Institutional support: RVO:61388955 Keywords : excitation * electronic structures * photophysics Subject RIV: CG - Electrochemistry OBOR OECD: Physical chemistry Impact factor: 13.324, year: 2016

  12. Electronic structure and superconductivity of MgB2

    Indian Academy of Sciences (India)

    Unknown

    Abstract. Results of ab initio electronic structure calculations on the compound, MgB2, using the FPLAPW method employing GGA for the exchange–correlation energy are presented. Total energy minimization enables us to estimate the equilibrium volume, c/a ratio and the bulk modulus, all of which are in excellent.

  13. Electronic and structural investigation of buckled antimonene using ...

    Indian Academy of Sciences (India)

    2017-06-20

    Jun 20, 2017 ... Electronic and structural analysis of buckled antimonene has been performed using density functional theory-based a b − i n i t i o approach. Geometrical parameters such as bond length and bond angle are very close to the single ruffle layer of rhombohedral antimony. Phonon dispersion along the high ...

  14. Empirical pseudo-potential studies on electronic structure

    Indian Academy of Sciences (India)

    Theoretical investigations of electronic structure of quantum dots is of current interest in nanophase materials. Empirical theories such as effective mass approximation, tight binding methods and empirical pseudo-potential method are capable of explaining the experimentally observed optical properties. We employ the ...

  15. Structural, energetic and electronic properties of intercalated boron

    Indian Academy of Sciences (India)

    The effects of chirality and the intercalation of transitional metal atoms inside single walled BN nanotubes on structural, energetic and electronic properties have been considered in this paper. The thermodynamic stability of BN nanotubes can be improved by the intercalation of cobalt or nickel. BN nanotubes can behave ...

  16. Electronic structure and superconductivity of MgB 2

    Indian Academy of Sciences (India)

    Results of ab initio electronic structure calculations on the compound, MgB2, using the FPLAPW method employing GGA for the exchange–correlation energy are presented. Total energy minimization enables us to estimate the equilibrium volume, / ratio and the bulk modulus, all of which are in excellent agreement with ...

  17. Ground-state electronic structure of actinide monocarbides and mononitrides

    DEFF Research Database (Denmark)

    Petit, Leon; Svane, Axel; Szotek, Z.

    2009-01-01

    The self-interaction corrected local spin-density approximation is used to investigate the ground-state valency configuration of the actinide ions in the actinide monocarbides, AC (A=U,Np,Pu,Am,Cm), and the actinide mononitrides, AN. The electronic structure is characterized by a gradually...

  18. First-principle calculations of structural, electronic, optical, elastic ...

    Indian Academy of Sciences (India)

    S CHEDDADI

    2017-11-28

    Nov 28, 2017 ... Abstract. First-principle calculations on the structural, electronic, optical, elastic and thermal properties of the chalcopyrite MgXAs2 (X = Si, Ge) have been performed within the density functional theory (DFT) using the full- potential linearized augmented plane wave (FP-LAPW) method. The obtained ...

  19. Electronic Structure of Complex Materials: from First-principles study ...

    Indian Academy of Sciences (India)

    Electronic Structure of Complex Materials: from. First-principles study to Materials Modeling. Tanusri Saha-Dasgupta. Dept. of Materials Science & Advanced Materials. Research Unit. S.N. Bose National Centre for Basic Sciences. Salt Lake, Calcutta, INDIA http://www.bose.res.in/∼tanusri/ . – p.1/25 ...

  20. Electronic and structural investigation of buckled antimonene using ...

    Indian Academy of Sciences (India)

    Md Shahzad Khan

    Published online 20 June 2017. Abstract. Electronic and structural analysis of buckled antimonene has been performed using density functional theory-based ab-initio approach. Geometrical parameters such as bond length and bond angle are very close to the single ruffle layer of rhombohedral antimony. Phonon ...

  1. Understanding the structure and electronic properties of N-doped ...

    Indian Academy of Sciences (India)

    2016-08-26

    Aug 26, 2016 ... Structures and electronic properties of zigzag graphene nanoribbon (ZGNR) with pyridine (3NVZGNR) functionalized by Scandium (Sc) at the edge were studied through quantum chemical calculations in the formalism of density-functional theory (DFT). Pyridine-like nitrogen defects is very crucial for ...

  2. Structural, energetic and electronic properties of intercalated boron ...

    Indian Academy of Sciences (India)

    The effects of chirality and the intercalation of transitional metal atoms inside single walled BN nanotubes on structural, energetic and electronic properties have been considered in this paper. The thermodynamic stability of BN nanotubes can be improved by the intercalation of cobalt or nickel. BN nanotubes can behave ...

  3. Electronic structure and superconductivity of MgB2

    Indian Academy of Sciences (India)

    Results of ab initio electronic structure calculations on the compound, MgB2, using the FPLAPW method employing GGA for the exchange–correlation energy are presented. Total energy minimization enables us to estimate the equilibrium volume, / ratio and the bulk modulus, all of which are in excellent agreement with ...

  4. Structural and electronic properties of non-magnetic intermetallic ...

    Indian Academy of Sciences (India)

    Abstract. The structural and electronic properties of non-magnetic intermetallic YAuX (X = Ge and Si) crys- tallized in hexagonal phase have been investigated using the full potential linearized augmented-plane wave (FP-. LAPW) method based on the density functional theory (DFT), within the generalized gradient ...

  5. The effect of oxygen exposure on pentacene electronic structure

    NARCIS (Netherlands)

    Vollmer, A; Jurchescu, OD; Arfaoui, [No Value; Salzmann, [No Value; Palstra, TTM; Rudolf, P; Niemax, J; Pflaum, J; Rabe, JP; Koch, N; Arfaoui, I.; Salzmann, I.

    We use ultraviolet photoelectron spectroscopy to investigate the effect of oxygen and air exposure on the electronic structure of pentacene single crystals and thin films. it is found that O-2 and water do not react noticeably with pentacene, whereas singlet oxygen/ozone readily oxidize the organic

  6. Electronic structure of Fe- vs. Ru-based dye molecules

    DEFF Research Database (Denmark)

    Johnson, Phillip S.; Cook, Peter L.; Zegkinoglou, Ioannis

    2013-01-01

    In order to explore whether Ru can be replaced by inexpensive Fe in dye molecules for solar cells, the differences in the electronic structure of Fe- and Ru-based dyes are investigated by X-ray absorption spectroscopy and first-principles calculations. Molecules with the metal in a sixfold, octah...

  7. Structural, electronic and magnetic properties of MnB2

    Indian Academy of Sciences (India)

    Structural, electronic and magnetic properties of MnB2 ... University, Rabat, Morocco; Institut Néel, CNRS et Université Joseph Fourier, BP 166, F-38042 Grenoble Cedex 9, France; Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat, Morocco; Hassan II Academy of Science and Technology, Rabat, Morocco ...

  8. NMR Probe for Electrons in Semiconductor Mesoscopic Structures

    Indian Academy of Sciences (India)

    2009-11-14

    Nov 14, 2009 ... NMR Probe for Electrons in. Semiconductor. Mesoscopic Structures. Vikram Tripathi. TIFR, Mumbai. IInd Platinum Jubilee Meeting. Indian Academy of Sciences. Bangalore ... We showed NMR techniques can be very useful in such circumstances. .... Exploit the main physical difference. Low energy (long ...

  9. Removal of vesicle structures from transmission electron microscope images

    DEFF Research Database (Denmark)

    Jensen, Katrine Hommelhoff; Sigworth, Fred J.; Brandt, Sami Sebastian

    2016-01-01

    In this paper, we address the problem of imaging membrane proteins for single-particle cryo-electron microscopy reconstruction of the isolated protein structure. More precisely, we propose a method for learning and removing the interfering vesicle signals from the micrograph, prior to reconstruct...

  10. Structural, energetic and electronic properties of intercalated boron ...

    Indian Academy of Sciences (India)

    Abstract. The effects of chirality and the intercalation of transitional metal atoms inside single walled BN nano- tubes on structural, energetic and electronic properties have been considered in this paper. The thermodynamic stability of BN nanotubes can be improved by the intercalation of cobalt or nickel. BN nanotubes can ...

  11. Electronic-Structure-Based Design of Ordered Alloys

    DEFF Research Database (Denmark)

    Bligaard, Thomas; Andersson, M.P.; Jacobsen, Karsten Wedel

    2006-01-01

    We describe some recent advances in the methodology of using electronic structure calculations for materials design. The methods have been developed for the design of ordered metallic alloys and metal alloy catalysts, but the considerations we present are relevant for the atomic-scale computational...... discovery of a promising catalytic metal alloy surface with high reactivity and low cost....

  12. Effect of alloying on the electronic structure and magnetic properties ...

    Indian Academy of Sciences (India)

    Home; Journals; Bulletin of Materials Science; Volume 26; Issue 1. Effect of alloying on the electronic structure and magnetic properties of Fe, Co and Ni with Au and Ag. Ashish Bhattacharjee Mesbahuddin Ahmed Abhijit Mookerjee Amal Halder. Volume 26 Issue 1 January 2003 pp 199-205 ...

  13. Size-dependent structure of silver nanoparticles under high pressure

    Energy Technology Data Exchange (ETDEWEB)

    Koski, Kristie Jo [Univ. of California, Berkeley, CA (United States)

    2008-12-31

    Silver noble metal nanoparticles that are<10 nm often possess multiply twinned grains allowing them to adopt shapes and atomic structures not observed in bulk materials. The properties exhibited by particles with multiply twinned polycrystalline structures are often far different from those of single-crystalline particles and from the bulk. I will present experimental evidence that silver nanoparticles<10 nm undergo a reversible structural transformation under hydrostatic pressures up to 10 GPa. Results for nanoparticles in the intermediate size range of 5 to 10 nm suggest a reversible linear pressure-dependent rhombohedral distortion which has not been previously observed in bulk silver. I propose a mechanism for this transitiion that considers the bond-length distribution in idealized multiply twinned icosahedral particles. Results for nanoparticles of 3.9 nm suggest a reversible linear pressure-dependent orthorhombic distortion. This distortion is interpreted in the context of idealized decahedral particles. In addition, given these size-dependent measurements of silver nanoparticle compression with pressure, we have constructed a pressure calibration curve. Encapsulating these silver nanoparticles in hollow metal oxide nanospheres then allows us to measure the pressure inside a nanoshell using x-ray diffraction. We demonstrate the measurement of pressure gradients across nanoshells and show that these nanoshells have maximum resolved shear strengths on the order of 500 MPa to IGPa.

  14. Specific heat, Electrical resistivity and Electronic band structure properties of noncentrosymmetric Th7Fe3superconductor.

    Science.gov (United States)

    Tran, V H; Sahakyan, M

    2017-11-17

    Noncentrosymmetric superconductor Th 7 Fe 3 has been investigated by means of specific heat, electrical resisitivity measurements and electronic properties calculations. Sudden drop in the resistivity at 2.05 ± 0.15 K and specific heat jump at 1.98 ± 0.02 K are observed, rendering the superconducting transition. A model of two BCS-type gaps appears to describe the zero-magnetic-field specific heat better than those based on the isotropic BCS theory or anisotropic functions. A positive curvature of the upper critical field H c2 (T c ) and nonlinear field dependence of the Sommerfeld coefficient at 0.4 K qualitatively support the two-gap scenario, which predicts H c2 (0) = 13 kOe. The theoretical densities of states and electronic band structures (EBS) around the Fermi energy show a mixture of Th 6d- and Fe 3d-electrons bands, being responsible for the superconductivity. Furthermore, the EBS and Fermi surfaces disclose significantly anisotropic splitting associated with asymmetric spin-orbit coupling (ASOC). The ASOC sets up also multiband structure, which presumably favours a multigap superconductivity. Electron Localization Function reveals the existence of both metallic and covalent bonds, the latter may have different strengths depending on the regions close to the Fe or Th atoms. The superconducting, electronic properties and implications of asymmetric spin-orbit coupling associated with noncentrosymmetric structure are discussed.

  15. Electronic Structure Evolution across the Peierls Metal-Insulator Transition in a Correlated Ferromagnet

    Directory of Open Access Journals (Sweden)

    P. A. Bhobe

    2015-10-01

    Full Text Available Transition metal compounds often undergo spin-charge-orbital ordering due to strong electron-electron correlations. In contrast, low-dimensional materials can exhibit a Peierls transition arising from low-energy electron-phonon-coupling-induced structural instabilities. We study the electronic structure of the tunnel framework compound K_{2}Cr_{8}O_{16}, which exhibits a temperature-dependent (T-dependent paramagnetic-to-ferromagnetic-metal transition at T_{C}=180  K and transforms into a ferromagnetic insulator below T_{MI}=95  K. We observe clear T-dependent dynamic valence (charge fluctuations from above T_{C} to T_{MI}, which effectively get pinned to an average nominal valence of Cr^{+3.75} (Cr^{4+}∶Cr^{3+} states in a 3∶1 ratio in the ferromagnetic-insulating phase. High-resolution laser photoemission shows a T-dependent BCS-type energy gap, with 2G(0∼3.5(k_{B}T_{MI}∼35  meV. First-principles band-structure calculations, using the experimentally estimated on-site Coulomb energy of U∼4  eV, establish the necessity of strong correlations and finite structural distortions for driving the metal-insulator transition. In spite of the strong correlations, the nonintegral occupancy (2.25 d-electrons/Cr and the half-metallic ferromagnetism in the t_{2g} up-spin band favor a low-energy Peierls metal-insulator transition.

  16. Density functional approximation for spin dependent quantum transport in magnetic nano structures

    International Nuclear Information System (INIS)

    Nyunt, Khine

    2009-01-01

    In quasi-classical theoretical framework, the transport of electrons and holes in semiconductor devices is treated with the Boltzmann transport equation or quantum-mechanical energy band theory - viz., the effective mass approximation and the random phase approximation. On the other hand, in the mesoscopic, nano electronic devices, for three- and lower- dimensional structures with nanometer scaling, the wave properties, spin, charge and the interactions between spin and charge of electrons are fully utilized, such as in artificial mini-Brillouin zones, quantum size effects, Coulomb blockade of single-electron tunneling and spin-polarized giant magnetoresistance tunneling. The complexity associated with the classical quantum-mechanical formalism in the study of transport in magnetic nano structures can be avoided by applying the so-called, Hohenberg-Kohns density functional theory. In particular, the N-electron problem is formulated as N one-electron equations where each electron interacts with all other electrons via an effective exchange-correlation potential. These interactions are augmented using the electron charge density. Plane wave sets and total energy pseudo-potential methods can be used self-consistently, to solve the Kohn-Sham one-electron equations. Because of the limitations of quasi-classical theory, it is more appropriate to treat the magneto-transport problem in nano structures by using quantum many-body theory. The starting point of the quantum transport theory is to take an external field as a perturbation for the many-particle system in equilibrium. This leads to a linear response and gives corresponding transport coefficients. One useful application of the Greens function techniques in quantum magneto-transport is to convert a homogeneous differential equation into an integral equation, viz., as in the time-dependent Schrodinger equation. We have applied to scattering of nano structural defects (impurities) in the electron gas (metal) as many

  17. Theoretical study of electron transport throughout some molecular structures

    Science.gov (United States)

    Abbas, Mohammed A. A.; Hanoon, Falah H.; Al-Badry, Lafy F.

    2017-11-01

    The present work is a theoretical study of the electronic properties of some molecular structures. The system that takes into account in the study is left lead-donor-molecule-acceptor-right lead. The molecule, such as (phenyl, biphenyl, triphenyl, naphthalene, anthracene, and phenanthrene), is threaded by magnetic flux. This work contains two parts. First is computing density of states of the molecular structures as a closed system by density functional theory (DFT). Second is calculating the transmission probability and electric current of such molecular structures as an open system by steady-state theoretical model. Furthermore, the most important effects, taking into consideration are quantum interference, magnetic flux, and interface structure. Our results show that the connection of the molecule to the two leads, the number of rings, the magnetic flux, and the geometrical structure of the molecule play an important role in determining the energy gap of molecular structures.

  18. Structural and Electronic Investigations of Complex Intermetallic Compounds

    Energy Technology Data Exchange (ETDEWEB)

    Ko, Hyunjin [Iowa State Univ., Ames, IA (United States)

    2008-01-01

    In solid state chemistry, numerous investigations have been attempted to address the relationships between chemical structure and physical properties. Such questions include: (1) How can we understand the driving forces of the atomic arrangements in complex solids that exhibit interesting chemical and physical properties? (2) How do different elements distribute themselves in a solid-state structure? (3) Can we develop a chemical understanding to predict the effects of valence electron concentration on the structures and magnetic ordering of systems by both experimental and theoretical means? Although these issues are relevant to various compound classes, intermetallic compounds are especially interesting and well suited for a joint experimental and theoretical effort. For intermetallic compounds, the questions listed above are difficult to answer since many of the constituent atoms simply do not crystallize in the same manner as in their separate, elemental structures. Also, theoretical studies suggest that the energy differences between various structural alternatives are small. For example, Al and Ga both belong in the same group on the Periodic Table of Elements and share many similar chemical properties. Al crystallizes in the fcc lattice with 4 atoms per unit cell and Ga crystallizes in an orthorhombic unit cell lattice with 8 atoms per unit cell, which are both fairly simple structures (Figure 1). However, when combined with Mn, which itself has a very complex cubic crystal structure with 58 atoms per unit cell, the resulting intermetallic compounds crystallize in a completely different fashion. At the 1:1 stoichiometry, MnAl forms a very simple tetragonal lattice with two atoms per primitive unit cell, while MnGa crystallizes in a complicated rhombohedral unit cell with 26 atoms within the primitive unit cell. The mechanisms influencing the arrangements of atoms in numerous crystal structures have been studied theoretically by calculating electronic

  19. Topics in electronic structure and spectroscopy of cuprates

    Science.gov (United States)

    Lin, Hsin

    I have applied first-principles calculations to investigate several interrelated problems concerned with the electronic structure and spectroscopy of cuprates. The specific topics addressed in this thesis are as follows. 1. By properly including doping effects beyond rigid band filling, a longstanding problem of the missing Bi-O pocket in the electronic structure of Bi2Sr2CaCu2O8 (Bi2212) is solved. The doping effect is explained in terms of Coulombic effect between layers and is a generic property of all cuprates. 2. A systematic study for Pb/O and rare-earth doping in Bi2212 is carried out to explain the experimental phase diagrams, and a possible new electron doped Bi2212 is predicted. 3. To investigate how the Mott insulators evolve into superconductors with the addition of holes, an analysis of angle-resolved photoemission (ARPES) data of La2-xSr xCuO4 is carried out over a wide doping range of x = 0.03 - 0.30. The spectrum displays the presence of the van Hove singularity (VHS) whose location in energy and three-dimensionality are in accord with the band theory predictions. A nascent metallic state is found in the lightly doped Mott insulator and develops spectral weight as doping increases. This metallic spectrum is 'universal' in the sense that its dispersion depends weakly on doping, in sharp contrast to the common expectation that dispersion is renormalized to zero at half-filling. This finding challenges existing theoretical scenarios for cuprates. 4. Self-consistent mean-field three- and four-band Hubbard models are used to study the Mott gap in electron-doped cuprates. The Hubbard terms are decomposed into a Mott-like term which describes the lifting of Cu bands due to energy cost U and a Slater-like term which describes an additional splitting of Cu bands due to antiferromagnetic (AFM) order. While no set of doping-independent parameters can explain the observed gaps for the entire doping range, the experimental results are consistent with a weakly

  20. Crystal structure and electronic properties of bulk and thin film brownmillerite oxides

    Science.gov (United States)

    Young, Joshua; Rondinelli, James M.

    2015-11-01

    The equilibrium structure and functional properties exhibited by brownmillerite oxides, a family of perovskite-derived structures with alternating layers of B O6 octahedra and B O4 tetrahedra, viz., ordered arrangements of oxygen vacancies, is dependent on a variety of competing crystal-chemistry factors. We use electronic structure calculations to disentangle the complex interactions in two ferrates, Sr2Fe2O5 and Ca2Fe2O5 , relating the stability of the equilibrium (strain-free) and thin film structures to both previously identified and herein newly proposed descriptors. We show that cation size and intralayer separation of the tetrahedral chains provide key contributions to the preferred ground state. We show the bulk ground-state structure is retained in the ferrates over a range of strain values; however, a change in the orientation of the tetrahedral chains, i.e., a perpendicular orientation of the vacancies relative to the substrate, is stabilized in the compressive region. The structure stability under strain is largely governed by maximizing the intraplane separation of the dipoles generated from rotations of the FeO4 tetrahedra. Lastly, we find that the electronic band gap is strongly influenced by strain, manifesting as an unanticipated asymmetric-vacancy alignment dependent response. This atomistic understanding establishes a practical route for the design of functional electronic materials in thin film geometries.

  1. Significance tests for functional data with complex dependence structure

    KAUST Repository

    Staicu, Ana-Maria

    2015-01-01

    We propose an L (2)-norm based global testing procedure for the null hypothesis that multiple group mean functions are equal, for functional data with complex dependence structure. Specifically, we consider the setting of functional data with a multilevel structure of the form groups-clusters or subjects-units, where the unit-level profiles are spatially correlated within the cluster, and the cluster-level data are independent. Orthogonal series expansions are used to approximate the group mean functions and the test statistic is estimated using the basis coefficients. The asymptotic null distribution of the test statistic is developed, under mild regularity conditions. To our knowledge this is the first work that studies hypothesis testing, when data have such complex multilevel functional and spatial structure. Two small-sample alternatives, including a novel block bootstrap for functional data, are proposed, and their performance is examined in simulation studies. The paper concludes with an illustration of a motivating experiment.

  2. Study of the SEY dependence on the electron beams dose and energy

    International Nuclear Information System (INIS)

    Commisso, M.

    2011-01-01

    During operation, the internal walls of modern particle accelerators are subjected to synchrotron radiation irradiation and/or electron bombardment. Such phenomena do affect surface properties such as the secondary electron yield, (SEY). A low SEY is a key parameter to control and overcome any detrimental effect on the accelerator performance eventually induced by the build-up of an Electron Cloud (E C). In laboratory experiments SEY reduction (called scrubbing) has been studied as a function of dose but the actual kinetic energy dependence has never been considered as an important parameter. For this reason and given the peculiar behavior observed for low-energy electrons, we decided to study this dependence accurately. Here we report results of SEY measurements performed bombarding Cu samples obtained from the Large Hadron Collider (Lhc) with different doses of electron beam with energy in the range 10-500 eV. Our results demonstrate that the potentiality of an electron beam to reduce the SEY does not only depend on its dose, but also on its energy. Furthermore, since E C build-up was predicted and observed also the DAΦNE ring, we report some preliminary measurements on the conditioning of Al samples. An overview of future experiments which we will perform in LNF is then given.

  3. Electronic structures of azafullerene C48N12

    International Nuclear Information System (INIS)

    Brena, Barbara; Luo Yi

    2003-01-01

    Two recently proposed low-energy azafullerene C 48 N 12 isomers have been theoretically characterized using x-ray spectroscopies. The x-ray photoelectron spectroscopy, the near-edge absorption fine structure, the x-ray emission spectroscopy, and the ultraviolet photoelectron spectroscopy for both isomers have been predicted at the gradient-corrected density functional theory level. These spectroscopies together give a comprehensive insight of the electronic structure on the core, valence, and unoccupied orbitals. They have also provided a convincing way for identifying the isomer structures

  4. Characterization of electronic structure of periodically strained graphene

    Energy Technology Data Exchange (ETDEWEB)

    Aslani, Marjan; Garner, C. Michael, E-mail: mcgarner@stanford.edu; Nishi, Yoshio [Department of Electrical Engineering, Stanford University, Stanford, California 94305 (United States); Kumar, Suhas [Department of Electrical Engineering, Stanford University, Stanford, California 94305 (United States); Hewlett-Packard Laboratories, 1501 Page Mill Road, Palo Alto, California 94304 (United States); Nordlund, Dennis [Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025 (United States); Pianetta, Piero [Department of Electrical Engineering, Stanford University, Stanford, California 94305 (United States); Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025 (United States)

    2015-11-02

    We induced periodic biaxial tensile strain in polycrystalline graphene by wrapping it over a substrate with repeating pillar-like structures with a periodicity of 600 nm. Using Raman spectroscopy, we determined to have introduced biaxial strains in graphene in the range of 0.4% to 0.7%. Its band structure was characterized using photoemission from valance bands, shifts in the secondary electron emission, and x-ray absorption from the carbon 1s levels to the unoccupied graphene conduction bands. It was observed that relative to unstrained graphene, strained graphene had a higher work function and higher density of states in the valence and conduction bands. We measured the conductivity of the strained and unstrained graphene in response to a gate voltage and correlated the changes in their behavior to the changes in the electronic structure. From these sets of data, we propose a simple band diagram representing graphene with periodic biaxial strain.

  5. Electronic structure of graphene on Ni surfaces with different orientation

    International Nuclear Information System (INIS)

    Pudikov, D.A.; Zhizhin, E.V.; Rybkin, A.G.; Rybkina, A.A.; Zhukov, Y.M.; Vilkov, O. Yu.; Shikin, A.M.

    2016-01-01

    An experimental study of the graphene, synthesized by propylene cracking on Ni surfaces with different orientation: (100) and (111), using angle-resolved photoemission, has been performed. It has been shown that graphene on Ni(111) had a perfect lateral structure due to consistency of their lattices, whereas graphene/Ni(100) consisted of a lot of domains. For both systems electronic structure was quite similar and demonstrated a strong bonding of graphene to the underlying Ni surface. After Au intercalation the electronic structure of graphene in both systems was shifted to the Fermi level and became linear in the vicinity of the K point of the Brillouin zone. - Highlights: • Graphene on Ni(111) is well-ordered, whereas on Ni(100) – multi-domain. • Graphene on Ni(111) and Ni(100) is strongly bonded with substrate. • Intercalation of Au atoms restores the linearity in dispersion and makes graphene quasi-free on both Ni(100) and Ni(111).

  6. Frequency-dependent springs in the seismic analysis of structures

    International Nuclear Information System (INIS)

    Tyapin, A.G.

    2005-01-01

    This paper presents a two-step algorithm for the seismic analysis of structure resting on the rigid embedded basement. Frequency-domain analysis of SSI is carried out on the second step for a platform model with special 'soil spring' which is complex, frequency-dependent, wave-dependent and non-balanced. Theory is presented to obtain the parameters of the soil spring on the first step of the analysis, performed without structure (only geometry of the basement is used) using well-known SASSI code (Lysmer et al, 1981) or in some other ways. On the second step in the SASSI analysis the soil spring is included in the model as a special finite element. Thus, the first step enables to save the computer resources on structure, the second step-to save resources on soil. Soil spring is the most general form for a SSI linear analysis: conventional springs and dashpots can be easily represented in such a format. Thus, the presented approach enables to study the impact of various factors (such as the embedment depth and soil-structure separation, the off-diagonal stiffness, various formulas for stiffness and damping, etc.) on the soil spring parameters. These parameters can be studied separately from the structure itself. As an example, the study of the horizontal soil mesh size is presented. Lumped soil spring may be used on the second step to obtain structural response spectra. To get stresses complex stiffness may be distributed over the basement slab and embedded walls. The proposed approach may be considered to be the alternative to the impedance method (see ASCE4-98). (authors)

  7. Temperature dependent electron Lande g-factor and interband matrix element in GaAs

    Energy Technology Data Exchange (ETDEWEB)

    Huebner, Jens; Doehrmann, Stefanie; Haegele, Daniel; Oestreich, Michael [Institute for Solid State Physics, Gottfried Wilhelm Leibniz University Hannover (Germany)

    2007-07-01

    High precision measurements of the electron Lande g-factor in GaAs are presented using spin quantum beat spectroscopy at low excitation densities and temperatures ranging from 2.6 to 300 K. Influences of nuclear spin polarization at low temperatures have been fully compensated. Comparing these measurements with available data for the temperature dependent effective mass reveals an unexpected strong temperature dependence of the interband matrix element and resolves a long lasting discrepancy between experiment and kp - theory. The strong decrease of the interband matrix element with increasing temperature is explained by phonon induced fluctuations of the interatomic spacing and adiabatic following of the electrons.

  8. Hot-electron-assisted femtochemistry at surfaces: A time-dependent density functional theory approach

    DEFF Research Database (Denmark)

    Gavnholt, Jeppe; Rubio, Angel; Olsen, Thomas

    2009-01-01

    Using time-evolution time-dependent density functional theory (TDDFT) within the adiabatic local-density approximation, we study the interactions between single electrons and molecular resonances at surfaces. Our system is a nitrogen molecule adsorbed on a ruthenium surface. The surface is modeled...... at two levels of approximation, first as a simple external potential and later as a 20-atom cluster. We perform a number of calculations on an electron hitting the adsorbed molecule from inside the surface and establish a picture, where the resonance is being probed by the hot electron. This enables us...

  9. Spin dependent transport of hot electrons through ultrathin epitaxial metallic films

    Energy Technology Data Exchange (ETDEWEB)

    Heindl, Emanuel

    2010-06-23

    In this work relaxation and transport of hot electrons in thin single crystalline metallic films is investigated by Ballistic Electron Emission Microscopy. The electron mean free paths are determined in an energy interval of 1 to 2 eV above the Fermi level. While fcc Au-films appear to be quite transmissive for hot electrons, the scattering lengths are much shorter for the ferromagnetic alloy FeCo revealing, furthermore, a strong spin asymmetry in hot electron transport. Additional information is gained from temperature dependent studies in combination with golden rule approaches in order to disentangle the impact of several relaxation and transport properties. It is found that bcc Fe-films are much less effective in spin filtering than films made of the FeCo-alloy. (orig.)

  10. Characterization of strained semiconductor structures using transmission electron microscopy

    Energy Technology Data Exchange (ETDEWEB)

    Oezdoel, Vasfi Burak

    2011-08-15

    Today's state-of-the-art semiconductor electronic devices utilize the charge transport within very small volumes of the active device regions. The structural, chemical and optical material properties in these small dimensions can critically affect the performance of these devices. The present thesis is focused on the nanometer scale characterization of the strain state in semiconductor structures using transmission electron microscopy (TEM). Although high-resolution TEM has shown to provide the required accuracy at the nanometer scale, optimization of imaging conditions is necessary for accurate strain measurements. An alternative HRTEM method based on strain mapping on complex-valued exit face wave functions is developed to reduce the artifacts arising from objective lens aberrations. However, a much larger field of view is crucial for mapping strain in the active regions of complex structures like latest generation metal-oxide-semiconductor field-effect transistors (MOSFETs). To overcome this, a complementary approach based on electron holography is proposed. The technique relies on the reconstruction of the phase shifts in the diffracted electron beams from a focal series of dark-field images using recently developed exit-face wave function reconstruction algorithm. Combining high spatial resolution, better than 1 nm, with a field of view of about 1 {mu}m in each dimension, simultaneous strain measurements on the array of MOSFETs are possible. Owing to the much lower electron doses used in holography experiments when compared to conventional quantitative methods, the proposed approach allows to map compositional distribution in electron beam sensitive materials such as InGaN heterostructures without alteration of the original morphology and chemical composition. Moreover, dark-field holography experiments can be performed on thicker specimens than the ones required for high-resolution TEM, which in turn reduces the thin foil relaxation. (orig.)

  11. Task-dependency and structure-dependency in number interference effects in sentence comprehension.

    Science.gov (United States)

    Franck, Julie; Colonna, Saveria; Rizzi, Luigi

    2015-01-01

    We report three experiments on French that explore number mismatch effects in intervention configurations in the comprehension of object A'-dependencies, relative clauses and questions. The study capitalizes on the finding of object attraction in sentence production, in which speakers sometimes erroneously produce a verb that agrees in number with a plural object in object relative clauses. Evidence points to the role of three critical constructs from formal syntax: intervention, intermediate traces and c-command (Franck et al., 2010). Experiment 1, using a self-paced reading procedure on these grammatical structures with an agreement error on the verb, shows an enhancing effect of number mismatch in intervention configurations, with faster reading times with plural (mismatching) objects. Experiment 2, using an on-line grammaticality judgment task on the ungrammatical versions of these structures, shows an interference effect in the form of attraction, with slower response times with plural objects. Experiment 3 with a similar grammaticality judgment task shows stronger attraction from c-commanding than from preceding interveners. Overall, the data suggest that syntactic computations in performance refer to the same syntactic representations in production and comprehension, but that different tasks tap into different processes involved in parsing: whereas performance in self-paced reading reflects the intervention of the subject in the process of building an object A'-dependency, performance in grammaticality judgment reflects intervention of the object on the computation of the subject-verb agreement dependency. The latter shows the hallmarks of structure-dependent attraction effects in sentence production, in particular, a sensitivity to specific characteristics of hierarchical representations.

  12. Electronic structure of nitride-based quantum dots

    Energy Technology Data Exchange (ETDEWEB)

    Winkelnkemper, Momme

    2008-11-07

    In the present work the electronic and optical properties of In{sub x}Ga{sub 1-x}N/GaN and GaN/AlN QDs are studied by means of eight-band k.p theory. Experimental results are interpreted in detail using the theoretical results. The k.p model for the QD electronicstructure calculations accounts for strain, piezo- and pyroelectric effects, spin-orbit and crystal-field splitting, and is implemented for arbitrarily shaped QDs on a finite differences grid. Few-particle corrections are included using the self-consistent Hartree method. Band parameters for the wurtzite and zinc-blende phases of GaN, AlN, and InN are derived from first-principle G{sub 0}W{sub 0} band-structure calculations. Reliable values are also provided for parameters that have not been determined experimentally yet. The electronic properties of nitride QDs are dominated by the large built-in piezo- and pyroelectric fields, which lead to a pronounced red-shift of excitonic transition energies and extremely long radiative lifetimes in large GaN/AlN QDs. In In{sub x}Ga{sub 1-x}N/GaN QDs these fields induce a pronounced dependence of the radiative excitonic lifetimes on the exact QD shape and composition. It is demonstrated that the resulting variations of the radiative lifetimes in an inhomogeneous QD ensemble are the origin of the multi-exponential luminescence decay frequently observed in time-resolved ensemble measurements on In{sub x}Ga{sub 1-x}N/GaN QDs. A polarization mechanism in nitride QDs based on strain-induced valence-band mixing effects is discovered. Due to the valence-band structure of wurtzite group-III nitrides and the specific strain situation in c-plane QDs, the confined hole states are formed predominantly by the two highest valence bands. In particular, the hole ground state (h{sub 0} {identical_to} h{sub A}) is formed by the A band, and the first excited hole state (h{sub 1} {identical_to} h{sub B}) by the B band. It is shown that the interband transitions involving h{sub A} or h

  13. Electronic structure of nitride-based quantum dots

    International Nuclear Information System (INIS)

    Winkelnkemper, Momme

    2008-01-01

    In the present work the electronic and optical properties of In x Ga 1-x N/GaN and GaN/AlN QDs are studied by means of eight-band k.p theory. Experimental results are interpreted in detail using the theoretical results. The k.p model for the QD electronicstructure calculations accounts for strain, piezo- and pyroelectric effects, spin-orbit and crystal-field splitting, and is implemented for arbitrarily shaped QDs on a finite differences grid. Few-particle corrections are included using the self-consistent Hartree method. Band parameters for the wurtzite and zinc-blende phases of GaN, AlN, and InN are derived from first-principle G 0 W 0 band-structure calculations. Reliable values are also provided for parameters that have not been determined experimentally yet. The electronic properties of nitride QDs are dominated by the large built-in piezo- and pyroelectric fields, which lead to a pronounced red-shift of excitonic transition energies and extremely long radiative lifetimes in large GaN/AlN QDs. In In x Ga 1-x N/GaN QDs these fields induce a pronounced dependence of the radiative excitonic lifetimes on the exact QD shape and composition. It is demonstrated that the resulting variations of the radiative lifetimes in an inhomogeneous QD ensemble are the origin of the multi-exponential luminescence decay frequently observed in time-resolved ensemble measurements on In x Ga 1-x N/GaN QDs. A polarization mechanism in nitride QDs based on strain-induced valence-band mixing effects is discovered. Due to the valence-band structure of wurtzite group-III nitrides and the specific strain situation in c-plane QDs, the confined hole states are formed predominantly by the two highest valence bands. In particular, the hole ground state (h 0 ≡ h A ) is formed by the A band, and the first excited hole state (h 1 ≡ h B ) by the B band. It is shown that the interband transitions involving h A or h B are affected differently by an anisotropic strain field in the basal plane: h

  14. Electronic structures of Ascaris trypsin inhibitor in solution

    Science.gov (United States)

    Zheng, Haoping

    2003-11-01

    The electronic structures of Ascaris trypsin inhibitor in solution are obtained by the first-principles, all-electron, ab initio calculation using the self-consistent cluster-embedding (SCCE) method. The inhibitor, made up of 62 amino acid residues with 912 atoms, has two three-dimensional solution structures: 1ata and 1atb. The calculated ground-state energy of structure 1atb is lower than that of structure 1ata by 6.12 eV. The active sites are determined and explained: only structure 1atb has a N terminal at residue ARG+31. This shows that the structure 1atb is the stable and active form of the inhibitor, which is in agreement with the experimental results. The calculation reveals that some parts of the inhibitor can be easily changed while the inhibitor’s biological activity may be kept. This kind of information may be helpful in fighting viruses such as AIDS, SARS, and flu, since these viruses have higher variability. The calculation offers an independent theoretical estimate of the precision of structure determination.

  15. Three-dimensionality of the bulk electronic structure in WTe2

    Science.gov (United States)

    Wu, Yun; Jo, Na Hyun; Mou, Daixiang; Huang, Lunan; Bud'ko, S. L.; Canfield, P. C.; Kaminski, Adam

    2017-05-01

    We use temperature- and field-dependent resistivity measurements (Shubnikov-de Haas quantum oscillations) and ultrahigh-resolution, tunable, vacuum ultraviolet laser-based angle-resolved photoemission spectroscopy (ARPES) to study the three-dimensionality (3D) of the bulk electronic structure in WTe 2 , a type II Weyl semimetal. The bulk Fermi surface (FS) consists of two pairs of electron pockets and two pairs of hole pockets along the X -Γ -X direction as detected by using an incident photon energy of 6.7 eV, which is consistent with the previously reported data. However, if using an incident photon energy of 6.36 eV, another pair of tiny electron pockets is detected on both sides of the Γ point, which is in agreement with the small quantum oscillation frequency peak observed in the magnetoresistance. Therefore, the bulk, 3D FS consists of three pairs of electron pockets and two pairs of hole pockets in total. With the ability of fine tuning the incident photon energy, we demonstrate the strong three-dimensionality of the bulk electronic structure in WTe 2 . The combination of resistivity and ARPES measurements reveals the complete, and consistent, picture of the bulk electronic structure of this material.

  16. Electronic structure of superlattices of graphene and hexagonal boron nitride

    KAUST Repository

    Kaloni, Thaneshwor P.

    2011-11-14

    We study the electronic structure of superlattices consisting of graphene and hexagonal boron nitride slabs, using ab initio density functional theory. We find that the system favors a short C–B bond length at the interface between the two component materials. A sizeable band gap at the Dirac point is opened for superlattices with single graphene layers but not for superlattices with graphene bilayers. The system is promising for applications in electronic devices such as field effect transistors and metal-oxide semiconductors.

  17. Acceptors in cadmium telluride. Identification and electronic structure

    International Nuclear Information System (INIS)

    Molva, E.

    1983-11-01

    It is shown that electronic properties of CdTe are determined by impurities more than by intrinsic defects like vacancies or interstitials in Cd or Te contrary to classical theories. These results are based on annealing, diffusion, implantation and electron irradiation at 4 K. Centers appearing in treated samples are accurately identified by photoluminescence, cathodoluminescence infra-red absorption, electrical measurements and magneto-optic properties. Acceptors identified are Li, Na, Cu, Ag and Au impurities in Cd and N, P and As in Te. Energy levels of all acceptors and fine structure of excitons are determined [fr

  18. Structural defects in laser- and electron-beam annealed silicon

    International Nuclear Information System (INIS)

    Narayan, J.

    1979-01-01

    Laser and electron beam pulses provide almost an ideal source of heat by which thin layers of semiconductors can be rapidly melted and solidified with heating and cooling rates exceeding 10 80 C/sec. Microstructural modifications obtained as a function of laser parameters are examined and it is shown that both laser and electron beam pulses can be used to remove displacement damage, dislocations, dislocation loops and precipitates. Annealing of defects underneath the oxide layers in silicon is possible within a narrow energy window. The formation of cellular structure provides a rather clear evidence of melting which leads to segregation and supercooling, and subsequent cell formation

  19. Synthesis, reactivity, and electronic structure of molecular uranium nitrides

    OpenAIRE

    Cleaves, Peter A.

    2016-01-01

    The study of metal-ligand multiple bonding offers insight into the electronic structure and bond of metal systems. Until recently, for uranium, such systems were limited to uranyl, and terminal chalcogenide, imide and carbene complexes. In 2012, this was extended to nitrides with the first preparation of a uranium–nitride (U≡N) species isolable under standard conditions, namely [U(TrenTIPS)(N)][Na(12C4)2] (52), which is prepared by the two-electron reduction of sodium azide with a trivalent u...

  20. Electronic structure of divacancy-hydrogen complexes in silicon

    International Nuclear Information System (INIS)

    Coutinho, J; Torres, V J B; Jones, R; Oeberg, S; Briddon, P R

    2003-01-01

    Divacancy-hydrogen complexes (V 2 H and V 2 H 2 ) in Si are studied by ab initio modelling using large supercells. Here we pay special attention to their electronic structure, showing that these defects produce deep carrier traps. Calculated electrical gap levels indicate that V 2 H 2 is an acceptor, whereas V 2 H is amphoteric, with levels close to those of the well known divacancy. Finally our results are compared with the available data from deep level transient spectroscopy and electron paramagnetic resonance experiments

  1. Crystal growth, structure, and electronic band structure of tetracene-TCNQ

    NARCIS (Netherlands)

    Buurma, A. J. C.; Jurchescu, O. D.; Shokaryev, I.; Baas, J.; Meetsma, A.; de Wijs, G. A.; de Groot, R. A.; Palstra, T. T. M.

    2007-01-01

    We have grown the charge-transfer salt of the electron acceptor 7,7,8,8-tetracyanoquinodimethane (TCNQ) and the electron donor tetracene using physical vapor transport. The crystal structure was solved by singlecrystal X-ray diffraction and the symmetry was found to be triclinic (space group PT).

  2. Structure determination of modulated structures by powder X-ray diffraction and electron diffraction

    Czech Academy of Sciences Publication Activity Database

    Zhou, Z.Y.; Palatinus, Lukáš; Sun, J.L.

    2016-01-01

    Roč. 3, č. 11 (2016), s. 1351-1362 ISSN 2052-1553 Institutional support: RVO:68378271 Keywords : electron diffraction * incommensurate structure * powder diffraction Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 4.036, year: 2016

  3. Electronic and Thermal Properties of Graphene and Carbon Structures

    Science.gov (United States)

    Anthony, Gilmore; Khatun, Mahfuza

    2011-10-01

    We will present the general properties of carbon structures. The research involves the study of carbon structures: Graphene, Graphene nanoribbons (GNRs), and Carbon Nanotubes (CNTs). A review of electrical and thermal conduction phenomena of the structures will be discussed. Particularly carbon nanoribbons and CNTs have many interesting physical properties, and have the potential for device applications. Our research interests include the study of electronic structures, electrical and thermal transport properties of the carbon structures. Results are produced analytically as well as by simulation. The numerical simulations are conducted using various tools such as Visual Molecular Dynamics (VMD), Large Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS), NanoHub at Purdue University and the Beowulf Cluster at Ball State University.

  4. Electronic structure and momentum density distribution of titanium dioxide

    International Nuclear Information System (INIS)

    Joshi, K.B.; Sharma, B.K.

    2007-01-01

    LCAO calculations have been performed for the electronic and structural properties of the rutile TiO 2 under the periodic HF and DFT schemes. The methods have been applied to study Compton profiles and the structure factors. The experimental Compton profile based on Am 241 Compton spectrometer for polycrystalline TiO 2 has been compared with the calculations. The calculated Compton profile from HF-LCAO has been found to be in good agreement with the measurement compared to the ionic model and DFT-LCAO method. The published experimental X-ray structure factors support the FLAPW method more than the periodic HF-LCAO method. Signatures of charge transfer on compound formation are observed. Partial ionic as well as covalent character of bonding is observed on the basis of structure factor as well as momentum density analysis. The present work enables to examine the DFT and HF approaches in terms of structure factor and the Compton profile studies

  5. Cryo-electron Microscopy Analysis of Structurally Heterogeneous Macromolecular Complexes.

    Science.gov (United States)

    Jonić, Slavica

    2016-01-01

    Cryo-electron microscopy (cryo-EM) has for a long time been a technique of choice for determining structure of large and flexible macromolecular complexes that were difficult to study by other experimental techniques such as X-ray crystallography or nuclear magnetic resonance. However, a fast development of instruments and software for cryo-EM in the last decade has allowed that a large range of complexes can be studied by cryo-EM, and that their structures can be obtained at near-atomic resolution, including the structures of small complexes (e.g., membrane proteins) whose size was earlier an obstacle to cryo-EM. Image analysis to identify multiple coexisting structures in the same specimen (multiconformation reconstruction) is now routinely done both to solve structures at near-atomic resolution and to study conformational dynamics. Methods for multiconformation reconstruction and latest examples of their applications are the focus of this review.

  6. Electronic structure of germanium selenide investigated using ultra-violet photo-electron spectroscopy

    International Nuclear Information System (INIS)

    Mishra, P; Lohani, H; Sekhar, B R; Kundu, A K; Menon, Krishnakumar S R; Patel, R; Solanki, G K

    2015-01-01

    The valence band electronic structure of GeSe single crystals has been investigated using angle resolved photoemission spectroscopy (ARPES) and x-ray photoelectron spectroscopy. The experimentally observed bands from ARPES, match qualitatively with our LDA-based band structure calculations along the Γ–Z, Γ–Y and Γ–T symmetry directions. The valence band maximum occurs nearly midway along the Γ–Z direction, at a binding energy of −0.5 eV, substantiating the indirect band gap of GeSe. Non-dispersive features associated with surface states and indirect transitions have been observed. The difference in hybridization of Se and Ge 4p orbitals leads to the variation of dispersion along the three symmetry directions. The predominance of the Se 4p z orbitals, evidenced from theoretical calculations, may be the cause for highly dispersive bands along the Γ–T direction. Detailed electronic structure analysis reveals the significance of the cation–anion 4p orbitals hybridization in the valence band dispersion of IV–VI semiconductors. This is the first comprehensive report of the electronic structure of a GeSe single crystal using ARPES in conjugation with theoretical band structure analysis. (paper)

  7. Non-Stationary Dependence Structures for Spatial Extremes

    KAUST Repository

    Huser, Raphaël

    2016-03-03

    Max-stable processes are natural models for spatial extremes because they provide suitable asymptotic approximations to the distribution of maxima of random fields. In the recent past, several parametric families of stationary max-stable models have been developed, and fitted to various types of data. However, a recurrent problem is the modeling of non-stationarity. In this paper, we develop non-stationary max-stable dependence structures in which covariates can be easily incorporated. Inference is performed using pairwise likelihoods, and its performance is assessed by an extensive simulation study based on a non-stationary locally isotropic extremal t model. Evidence that unknown parameters are well estimated is provided, and estimation of spatial return level curves is discussed. The methodology is demonstrated with temperature maxima recorded over a complex topography. Models are shown to satisfactorily capture extremal dependence.

  8. Structure, electronic properties and electron energy loss spectra of transition metal nitride films

    Energy Technology Data Exchange (ETDEWEB)

    Koutsokeras, L.E.; Matenoglou, G.M.; Patsalas, P., E-mail: ppats@cc.uoi.gr

    2013-01-01

    We present a thorough and critical study of the electronic properties of the mononitrides of the group IV–V–VI metals (TiN, ZrN, HfN, NbN, TaN, MoN, and WN) grown by Pulsed Laser Deposition (PLD). The microstructure and density of the films have been studied by X-Ray Diffraction (XRD) and Reflectivity (XRR), while their optical properties were investigated by spectral reflectivity at vertical incidence and in-situ reflection electron energy loss spectroscopy (R-EELS). We report the R-EELS spectra for all the binary TMN and we identify their features (metal-d plasmon and N-p + metal-d loss) based on previous ab-initio band structure calculations. The spectral positions of p + d loss peak are rationally grouped according to the electron configuration (i.e. of the respective quantum numbers) of the constituent metal. The assigned and reported R-EELS spectra can be used as a reference database for the colloquial in-situ surface analysis performed in most laboratories. - Highlights: ► Identification of the effect of ionization potential to the structure of PLD nitride films. ► Report of low energy electron loss spectra of NbN, MoN, HfN, TaN, WN. ► Correlation of the Np+Med loss peak with the metal’s valence electron configuration.

  9. Transverse-momentum-dependent parton distribution/fragmentation functions at an electron-ion collider

    International Nuclear Information System (INIS)

    Anselmino, M.; Avakian, H.; Chen, J.P.; Musch, B.; Prokudin, A.; Qiang, Y.; Sulkosky, V.; Zhang, Y.; Boer, D.; Bradamante, F.; Burkardt, M.; Cisbani, E.; Contalbrigo, M.; Crabb, D.; Dutta, D.; Gamberg, L.; Gao, H.; Huang, M.; Laskaris, G.; Ye, Q.; Ye, Q.J.; Zheng, W.; Hasch, D.; Rossi, P.; Huang, J.; Kang, Z.; Keppel, C.; Liang, Z.T.; Liu, M.X.; Makins, N.; Peng, J.C.; Mckeown, R.D.; Qian, X.; Metz, A.; Meziani, Z.E.; Soffer, J.; Zhou, J.; Qiu, J.W.; Schweitzer, P.; Wang, Y.; Xiao, B.; Yuan, F.; Zhan, X.

    2011-01-01

    We present a summary of a recent workshop held at Duke University on Partonic Transverse Momentum in Hadrons: Quark Spin-Orbit Correlations and Quark-Gluon Interactions. The transverse-momentum-dependent parton distribution functions (TMDs), parton-to-hadron fragmentation functions, and multi-parton correlation functions, were discussed extensively at the Duke workshop. In this paper, we summarize first the theoretical issues concerning the study of partonic structure of hadrons at a future electron-ion collider (EIC) with emphasis on the TMDs. We then present simulation results on experimental studies of TMDs through measurements of single-spin asymmetries (SSA) from semi-inclusive deep inelastic scattering (SIDIS) processes with an EIC, and discuss the requirement of the detector for SIDIS measurements. The dynamics of parton correlations in the nucleon is further explored via a study of SSA in D (anti D) production at large transverse momenta with the aim of accessing the unexplored tri-gluon correlation functions. The workshop participants identified the SSA measurements in SIDIS as a golden program to study TMDs in both the sea and valence quark regions and to study the role of gluons, with the Sivers asymmetry measurements as examples. Such measurements will lead to major advancement in our understanding of TMDs in the valence quark region, and more importantly also allow for the investigation of TMDs in the unexplored sea quark region along with a study of their evolution. (orig.)

  10. Edge-Dependent Electronic and Magnetic Characteristics of Freestanding β 12-Borophene Nanoribbons

    Science.gov (United States)

    Izadi Vishkayi, Sahar; Bagheri Tagani, Meysam

    2018-03-01

    This work presents an investigation of nanoribbons cut from β 12-borophene sheets by applying the density functional theory. In particular, the electronic and magnetic properties of borophene nanoribbons (BNR) are studied. It is found that all the ribbons considered in this work behave as metals, which is in good agreement with the recent experimental results. β 12-BNR has significant diversity due to the existence of five boron atoms in a unit cell of the sheet. The magnetic properties of the ribbons are strongly dependent on the cutting direction and edge profile. It is interesting that a ribbon with a specific width can behave as a normal or a ferromagnetic metal with magnetization at just one edge or two edges. Spin anisotropy is observed in some ribbons, and the magnetic moment is not found to be the same in both edges in an antiferromagnetic configuration. This effect stems from the edge asymmetry of the ribbons and results in the breaking of spin degeneracy in the band structure. Our findings show that β 12 BNRs are potential candidates for next-generation spintronic devices. [Figure not available: see fulltext.

  11. Electronic structure and properties of rare earth and actinide intermetallics

    International Nuclear Information System (INIS)

    Kirchmayr, H.R.

    1984-01-01

    There are 188 contributions, experimental and theoretical, a few on rare earth and actinide elements but mostly on rare earth and actinide intermetallic compounds and alloys. The properties dealt with include 1) crystal structure, 2) magnetic properties and magnetic structure, 3) magnetic phase transformations and valence fluctuations, 4) electrical properties and superconductivity and their temperature, pressure and magnetic field dependence. A few papers deal with crystal growth and novel measuring methods. (G.Q.)

  12. Sorting carbon nanotubes by electronic structure using density differentiation.

    Science.gov (United States)

    Arnold, Michael S; Green, Alexander A; Hulvat, James F; Stupp, Samuel I; Hersam, Mark C

    2006-10-01

    The heterogeneity of as-synthesized single-walled carbon nanotubes (SWNTs) precludes their widespread application in electronics, optics and sensing. We report on the sorting of carbon nanotubes by diameter, bandgap and electronic type using structure-discriminating surfactants to engineer subtle differences in their buoyant densities. Using the scalable technique of density-gradient ultracentrifugation, we have isolated narrow distributions of SWNTs in which >97% are within a 0.02-nm-diameter range. Furthermore, using competing mixtures of surfactants, we have produced bulk quantities of SWNTs of predominantly a single electronic type. These materials were used to fabricate thin-film electrical devices of networked SWNTs characterized by either metallic or semiconducting behaviour.

  13. Electronic Structures of Silicene Doped with Galium: First Principle study

    Directory of Open Access Journals (Sweden)

    Pamungkas Mauludi Ariesto

    2015-01-01

    Full Text Available Following the success of graphene which possesses unique and superior properties, 2D material other than graphene become centre of interest of material scientists.Silicene, which has the same crystal structure as graphene but consist of silicon atoms rather than carbon become intriguing material due to domination of silicon as main material of electronic component. It is common to enhance electronic properties of semiconductor by adding dopant atoms. The electronic properties of Silicene doped with Gallium are investigated using first principle calculation based on density functional theory (DFT.Ga doping changes character of silicene from semimetal to conductor except silicene with Ga doping on S-site (Ga atom substitutes one Si atom which lead to semiconductor.

  14. Anomalous electronic structure and magnetoresistance in TaAs2.

    Science.gov (United States)

    Luo, Yongkang; McDonald, R D; Rosa, P F S; Scott, B; Wakeham, N; Ghimire, N J; Bauer, E D; Thompson, J D; Ronning, F

    2016-06-07

    The change in resistance of a material in a magnetic field reflects its electronic state. In metals with weakly- or non-interacting electrons, the resistance typically increases upon the application of a magnetic field. In contrast, negative magnetoresistance may appear under some circumstances, e.g., in metals with anisotropic Fermi surfaces or with spin-disorder scattering and semimetals with Dirac or Weyl electronic structures. Here we show that the non-magnetic semimetal TaAs2 possesses a very large negative magnetoresistance, with an unknown scattering mechanism. Density functional calculations find that TaAs2 is a new topological semimetal [ℤ2 invariant (0;111)] without Dirac dispersion, demonstrating that a negative magnetoresistance in non-magnetic semimetals cannot be attributed uniquely to the Adler-Bell-Jackiw chiral anomaly of bulk Dirac/Weyl fermions.

  15. Superconducting properties and electronic structure of NaBi

    International Nuclear Information System (INIS)

    Kushwaha, S K; Krizan, J W; Gibson, Q D; Cava, R J; Xiong, J; Liang, T; Ong, N P; Klimczuk, T

    2014-01-01

    Resistivity, dc magnetization, and heat capacity measurements are reported for superconducting NaBi. T c , the electronic contribution to the specific heat γ, the ΔC p /γT c ratio, and the Debye temperature are found to be 2.15 K, 3.4 mJ mol −1  K −2 , 0.78, and 140 K respectively. The calculated electron–phonon coupling constant (λ ep = 0.62) implies that NaBi is a moderately coupled superconductor. The upper critical field and coherence length are found to be 250 Oe and 115 nm, respectively. Electronic structure calculations show NaBi to be a good metal, in agreement with the experiments; the p x and p y orbitals of Bi dominate the electronic states at the Fermi Energy. (fast track communication)

  16. Electronic structure effects in catalysis probed by X-ray and electron spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Kaya, Sarp; Friebel, Daniel [SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, CA 94025 (United States); SIMES, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, CA 94025 (United States); Ogasawara, Hirohito [SIMES, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, CA 94025 (United States); Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, CA 94025 (United States); Anniyev, Toyli [SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, CA 94025 (United States); SIMES, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, CA 94025 (United States); Nilsson, Anders, E-mail: nilsson@slac.stanford.edu [SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, CA 94025 (United States); SIMES, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, CA 94025 (United States); Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, CA 94025 (United States)

    2013-10-15

    Highlights: •Strain, ligand and uncoordinated sites allow for fine-tuning the electronic structure of catalyst material. •XES and XAS provide means to project out the electronic structure in an atom specific way. •HERFD XAS allows for detail probing of the electronic structure of platinum catalyst during the oxygen reduction reaction. -- Abstract: Here we review some recent developments in using electron and X-ray spectroscopy measurements to elucidate the chemical bond formation on catalyst surfaces used in chemical energy transformations. The d-band model allows a simple understanding of the bond strength of oxygen atom interacting with transition metals in terms of the energy position of the d-band. It is in particular the population of the antibonding states appearing through the interaction of the d-band with the O 2p orbitals that determines the bond strength. We demonstrate how we can fine tune the d-band position and population of antibonding states for strained Pt films on Cu(1 1 1) and Ag(1 1 1) and ligand affected Pt surfaces due to either Ni, Co or Fe in the subsurface layer. We show the effect of nanostructuring in Pt monolayer model electrocatalysts on a Rh(1 1 1) single-crystal substrate on the adsorption strength of chemisorbed species using In situ high energy resolution fluorescence detection X-ray absorption spectroscopy (HERFD XAS) at the Pt L{sub 3} edge.

  17. 2D Spin-Dependent Diffraction of Electrons From Periodical Chains of Nanomagnets

    Directory of Open Access Journals (Sweden)

    Teshome Senbeta

    2012-03-01

    Full Text Available The scattering of the unpolarized beams of electrons by nanomagnets in the vicinity of some scattering angles leads to complete spin polarized electrons. This result is obtained with the help of the perturbation theory. The dipole-dipole interaction between the magnetic moment of the nanomagnet and the magnetic moment of electron is treated as perturbation. This interaction is not spherically symmetric. Rather it depends on the electron spin variables. It in turn results in spinor character of the scattering amplitudes. Due to the smallness of the magnetic interactions, the scattering length of this process is very small to be proved experimentally. To enhance the relevant scattering lengths, we considered the diffraction of unpolarized beams of electrons by linear chains of nanomagnets. By tuning the distance between the scatterers it is possible to obtain the diffraction maximum of the scattered electrons at scattering angles which corresponds to complete spin polarization of electrons. It is shown that the total differential scattering length is proportional to N2 (N is a number of scatterers. Even small number of nanomagnets in the chain helps to obtain experimentally visible enhancement of spin polarization of the scattered electrons.

  18. Temperature-dependent electronic decay profiles in CZT: probe of bulk and surface properties

    Science.gov (United States)

    Kessick, Royal; Maupin, Hugh; Tepper, Gary C.; Szeles, Csaba

    2003-01-01

    The electronic performance of CZT-based gamma radiation spectrometers is governed by a synergism of bulk and surface properties. Compensation is used to increase the bulk resistivity of Cd1-xZnxTe (x~0.1), but the same electronic states that are introduced to increase the material resistivity can also trap charge and reduce the carrier lifetime. Electrical and mechanical surface defects introduced during or subsequent to crystal harvesting are also known to interfere with device performance. Using a contactless, pulsed laser microwave cavity perturbation technique, electronic decay profiles were studied in high pressure Bridgman CZT as a function of temperature. The electronic decay profile was found to depend very strongly on temperature and was modeled using a function consisting of two exponential terms with temperature-dependent amplitudes and time constants. The model was used to relate the observed temperature dependent decay kinetics in CZT to specific trap energies. It was found that, at low temperatures, the electronic decay process is dominated by a deep trap with an energy of approximately 0.69 +/- 0.1 eV from the band edge. As the temperature is increased, the charge trapping becomes dominated by a second trap with an energy of approximately 0.60 +/- 0.1 eV from the band edge. Surface damage introduces additional charge traps that significantly alter the decay kinetics particularly at low temperatures.

  19. Spin structure function measurements with polarized protons and electrons at HERA

    International Nuclear Information System (INIS)

    Ball, R.D.; Deshpande, A.; Forte, S.; Hughes, V.W.; Lichtenstadt, J.; Ridolfi, G.

    1995-01-01

    Useful insights into the spin structure functions of the nucleon can be achieved by measurements of spin-dependent asymmetries in inclusive scattering of high energy polarized electrons by high energy polarized protons at HERA. Such an experiment would be a natural extension of the polarized lepton-nucleon scattering experiments presently carried out at CERN and SLAC. We present here estimates of possible data in the extended kinematic range of HERA and associated statistical errors. (orig.)

  20. Search for the optimal size of printed circuit boards for mechanical structures for electronic equipment

    Directory of Open Access Journals (Sweden)

    Yefimenko A. A.

    2014-12-01

    Full Text Available The authors present a method, an algorithm and a program, designed to determine the optimal size of printed circuit boards (PCB of mechanical structures and different kinds of electronic equipment. The PCB filling factor is taken as an optimization criterion. The method allows one to quickly determine the dependence of the filling factor on the size of the PCB for various components.

  1. Two-electron Rabi oscillations in real-time time-dependent density-functional theory.

    Science.gov (United States)

    Habenicht, Bradley F; Tani, Noriyuki P; Provorse, Makenzie R; Isborn, Christine M

    2014-11-14

    We investigate the Rabi oscillations of electrons excited by an applied electric field in several simple molecular systems using time-dependent configuration interaction (TDCI) and real-time time-dependent density-functional theory (RT-TDDFT) dynamics. While the TDCI simulations exhibit the expected single-electron Rabi oscillations at a single resonant electric field frequency, Rabi oscillations in the RT-TDDFT simulations are a two-electron process. The existence of two-electron Rabi oscillations is determined both by full population inversion between field-free molecular orbitals and the behavior of the instantaneous dipole moment during the simulations. Furthermore, the Rabi oscillations in RT-TDDFT are subject to an intensity threshold of the electric field, below which Rabi oscillations do not occur and above which the two-electron Rabi oscillations occur at a broad range of frequencies. It is also shown that at field intensities near the threshold intensity, the field frequency predicted to induce Rabi oscillations by linear response TDDFT only produces detuned Rabi oscillations. Instead, the field frequency that yields the full two-electron population inversion and Rabi oscillation behavior is shown to be the average of single-electron transition frequencies from the ground S0 state and the doubly-excited S2 state. The behavior of the two-electron Rabi oscillations is rationalized via two possible models. The first model is a multi-photon process that results from the electric field interacting with the three level system such that three level Rabi oscillations may occur. The second model suggests that the mean-field nature of RT-TDDFT induces paired electron propagation.

  2. Two-electron Rabi oscillations in real-time time-dependent density-functional theory

    International Nuclear Information System (INIS)

    Habenicht, Bradley F.; Tani, Noriyuki P.; Provorse, Makenzie R.; Isborn, Christine M.

    2014-01-01

    We investigate the Rabi oscillations of electrons excited by an applied electric field in several simple molecular systems using time-dependent configuration interaction (TDCI) and real-time time-dependent density-functional theory (RT-TDDFT) dynamics. While the TDCI simulations exhibit the expected single-electron Rabi oscillations at a single resonant electric field frequency, Rabi oscillations in the RT-TDDFT simulations are a two-electron process. The existence of two-electron Rabi oscillations is determined both by full population inversion between field-free molecular orbitals and the behavior of the instantaneous dipole moment during the simulations. Furthermore, the Rabi oscillations in RT-TDDFT are subject to an intensity threshold of the electric field, below which Rabi oscillations do not occur and above which the two-electron Rabi oscillations occur at a broad range of frequencies. It is also shown that at field intensities near the threshold intensity, the field frequency predicted to induce Rabi oscillations by linear response TDDFT only produces detuned Rabi oscillations. Instead, the field frequency that yields the full two-electron population inversion and Rabi oscillation behavior is shown to be the average of single-electron transition frequencies from the ground S 0 state and the doubly-excited S 2 state. The behavior of the two-electron Rabi oscillations is rationalized via two possible models. The first model is a multi-photon process that results from the electric field interacting with the three level system such that three level Rabi oscillations may occur. The second model suggests that the mean-field nature of RT-TDDFT induces paired electron propagation

  3. Dependent systems reliability estimation by structural reliability approach

    DEFF Research Database (Denmark)

    Kostandyan, Erik; Sørensen, John Dalsgaard

    2014-01-01

    Estimation of system reliability by classical system reliability methods generally assumes that the components are statistically independent, thus limiting its applicability in many practical situations. A method is proposed for estimation of the system reliability with dependent components, where...... the leading failure mechanism(s) is described by physics of failure model(s). The proposed method is based on structural reliability techniques and accounts for both statistical and failure effect correlations. It is assumed that failure of any component is due to increasing damage (fatigue phenomena...... identification. Application of the proposed method can be found in many real world systems....

  4. Electronic structure of a striped nickelate studied by the exact exchange for correlated electrons (EECE) approach

    KAUST Repository

    Schwingenschlögl, Udo

    2009-12-01

    Motivated by a RIXS study of Wakimoto, et al.(Phys. Rev. Lett., 102 (2009) 157001) we use density functional theory to analyze the magnetic order in the nickelate La5/3Sr1/3NiO4 and the details of its crystal and electronic structure. We compare the generalized gradient approximation to the hybrid functional approach of exact exchange for correlated electrons (EECE). In contrast to the former, the latter reproduces the insulating state of the compound and the midgap states. The EECE approach, in general, appears to be appropriate for describing stripe phases in systems with orbital degrees of freedom. Copyright © EPLA, 2009.

  5. Comparing two iteration algorithms of Broyden electron density mixing through an atomic electronic structure computation

    International Nuclear Information System (INIS)

    Zhang Man-Hong

    2016-01-01

    By performing the electronic structure computation of a Si atom, we compare two iteration algorithms of Broyden electron density mixing in the literature. One was proposed by Johnson and implemented in the well-known VASP code. The other was given by Eyert. We solve the Kohn-Sham equation by using a conventional outward/inward integration of the differential equation and then connect two parts of solutions at the classical turning points, which is different from the method of the matrix eigenvalue solution as used in the VASP code. Compared to Johnson’s algorithm, the one proposed by Eyert needs fewer total iteration numbers. (paper)

  6. Time dependent Hartree-Fock treatment of elastic scattering of electrons by H and He/+/.

    Science.gov (United States)

    Jamieson, M. J.

    1972-01-01

    Time dependent Hartree-Fock theory, in its coupled and uncoupled forms, is used to calculate the elastic singlet p-wave phase shifts for the scattering of electrons by H and He/+/. On comparison with the best available results it is concluded that the coupled scheme, which contains correlation to at least first order, is superior. Levinson's theorem is confirmed.

  7. Electric field dependence of the electron mobility in bulk wurtzite ZnO

    Indian Academy of Sciences (India)

    Science Department, Teachers College, King Saud University, Riyadh 11451, Saudi Arabia ... The electric field dependence of the electron mobility in bulk wurtzite zinc oxide (ZnO) material is stud- ied. ... results show that above nearly 50 K the electrical conduction is governed by activation through the bulk material and the ...

  8. Time-dependent field equations for paraxial relativistic electron beams: Beam Research Program

    International Nuclear Information System (INIS)

    Sharp, W.M.; Yu, S.S.; Lee, E.P.

    1987-01-01

    A simplified set of field equations for a paraxial relativistic electron beam is presented. These equations for the beam electrostatic potential phi and pinch potential Phi identical to A/sub z/ - phi retain previously neglected time-dependent terms and for axisymmetric beams reduce exactly to Maxwell's equations

  9. Time-dependent density functional theory for many-electron systems interacting with cavity photons.

    Science.gov (United States)

    Tokatly, I V

    2013-06-07

    Time-dependent (current) density functional theory for many-electron systems strongly coupled to quantized electromagnetic modes of a microcavity is proposed. It is shown that the electron-photon wave function is a unique functional of the electronic (current) density and the expectation values of photonic coordinates. The Kohn-Sham system is constructed, which allows us to calculate the above basic variables by solving self-consistent equations for noninteracting particles. We suggest possible approximations for the exchange-correlation potentials and discuss implications of this approach for the theory of open quantum systems. In particular we show that it naturally leads to time-dependent density functional theory for systems coupled to the Caldeira-Leggett bath.

  10. Relationship between electronic structure and radioprotective activity of some indazoles

    International Nuclear Information System (INIS)

    Sokolov, Yu.A.

    2000-01-01

    The quantum-chemical study of electronic structure of 29 indasoles with complete optimization of geometry and search of quantitative link between the established characteristics and radioprotective activity (RPA) was carried out through the MNDO method with application of multiple linear and nonlinear regression analysis and the basic component method. The equations of correlation relationship between the RPA and electronic characteristics are presented. 10 indasole structures, the forecasted RPA values whereof (survival rate, %) equal 50% and above, are selected. The statistic significance of the obtained correlation equations and their regression coefficients make it possible to conclude, that the established relationships are not accidental and are prospective for forecasting RPA of other close compounds of the indasole series [ru

  11. Strongly correlated electron materials. I. Theory of the quasiparticle structure

    Energy Technology Data Exchange (ETDEWEB)

    Lopez-Aguilar, F.; Costa-Quintana, J.; Puig-Puig, L. (Departamento de Fisica, Grupo de Electromagnetismo, Universidad Autonoma de Barcelona, Bellaterra, E-08193 Barcelona (Spain))

    1993-07-01

    In this paper we give a method for analyzing the renormalized electronic structure of the Hubbard systems. The first step is the determination of effective interactions from the random-phase approximation (RPA) and from an extended RPA (ERPA) that introduces vertex effects within the bubble polarization. The second step is the determination of the density of states deduced from the spectral functions. Its analysis leads us to conclude that these systems can exhibit three types of resonances in their electronic structures: the lower-, middle-, and upper-energy resonances. Furthermore, we analyze the conditions for which there is only one type of resonance and the causes that lead to the disappearance of the heavy-fermion state. We finally introduce the RPA and ERPA effective interactions within the strong-coupling theory and we give the conditions for obtaining coupling and superconductivity.

  12. Electronic Structure of Silicon Nanowires Matrix from Ab Initio Calculations.

    Science.gov (United States)

    Monastyrskii, Liubomyr S; Boyko, Yaroslav V; Sokolovskii, Bogdan S; Potashnyk, Vasylyna Ya

    2016-12-01

    An investigation of the model of porous silicon in the form of periodic set of silicon nanowires has been carried out. The electronic energy structure was studied using a first-principle band method-the method of pseudopotentials (ultrasoft potentials in the basis of plane waves) and linearized mode of the method of combined pseudopotentials. Due to the use of hybrid exchange-correlation potentials (B3LYP), the quantitative agreement of the calculated value of band gap in the bulk material with experimental data is achieved. The obtained results show that passivation of dangling bonds with hydrogen atoms leads to substantial transformation of electronic energy structure. At complete passivation of the dangling silicon bonds by hydrogen atoms, the band gap value takes the magnitude which substantially exceeds that for bulk silicon. The incomplete passivation gives rise to opposite effect when the band gap value decreases down the semimetallic range.

  13. Electronic structure of C and Si fullerenes and fullerides

    International Nuclear Information System (INIS)

    Saito, S.

    1996-01-01

    Fullerenes, i.e., cage-structure clusters are now studied intensively as a building unit for a new class of materials. The electronic structure of C 60 and Si 20 fullerenes and their fullerides obtained in the framework of the density-functional theory is discussed with emphasis on the electronic as well as the geometrical hierarchy in superconducting fullerides. In both C 60 and Si 20 fullerides, the charge transfer from alkali atoms to fullerenes and the hybridization between alkaline-earth states and fullerene states are observed. Also A 3 C 60 and (Ba 3 Si 3 Na rate at Si 20 ) 2 superconductors are found to have high Fermi-level density of states, although the mechanism giving it is different in two materials. Interesting materials to be produced in the future are also discussed. (orig.)

  14. Electronic structure of charged bilayer and trilayer phosphorene

    Science.gov (United States)

    Jhun, Bukyoung; Park, Cheol-Hwan

    2017-08-01

    We have investigated the electronic structure of charged bilayer and trilayer phoshporene using first-principles density functional theory calculations. We find that the effective dielectric constant for an external electric field applied perpendicular to phosphorene layers increases with the charge density and is twice as large as in an undoped system if the electron density is around 5 ×1013 cm-2. It is known that if few-layer phosphorene is placed under such an electric field, the electron band gap decreases, and if the strength of the electric field is further increased, the band gap closes. We show that the electronic screening due to added charge carriers reduces the amount of this reduction in the band gap and increases the critical strength of the electric field for gap closure. If the electron density is around 4 ×1013 cm-2, for example, this critical field for trilayer phosphorene is 40% higher than that for a charge-neutral system. The results are directly relevant to experiments on few-layer phosphorene with top and bottom electrical gates and/or with chemical dopants.

  15. An automatic chip structure optical inspection system for electronic components

    Science.gov (United States)

    Song, Zhichao; Xue, Bindang; Liang, Jiyuan; Wang, Ke; Chen, Junzhang; Liu, Yunhe

    2018-01-01

    An automatic chip structure inspection system based on machine vision is presented to ensure the reliability of electronic components. It consists of four major modules, including a metallographic microscope, a Gigabit Ethernet high-resolution camera, a control system and a high performance computer. An auto-focusing technique is presented to solve the problem that the chip surface is not on the same focusing surface under the high magnification of the microscope. A panoramic high-resolution image stitching algorithm is adopted to deal with the contradiction between resolution and field of view, caused by different sizes of electronic components. In addition, we establish a database to storage and callback appropriate parameters to ensure the consistency of chip images of electronic components with the same model. We use image change detection technology to realize the detection of chip images of electronic components. The system can achieve high-resolution imaging for chips of electronic components with various sizes, and clearly imaging for the surface of chip with different horizontal and standardized imaging for ones with the same model, and can recognize chip defects.

  16. Electronic structure of crystalline uranium nitride: LCAO DFT calculations

    International Nuclear Information System (INIS)

    Evarestov, R.A.; Losev, M.V.; Panin, A.I.; Mosyagin, N.S.; Titov, A.V.

    2008-01-01

    The results of the first LCAO DFT calculations of cohesive energy, band structure and charge distribution in uranium nitride (UN) crystal are presented and discussed. The calculations are made with the uranium atom relativistic effective core potentials, including 60, 78 and 81 electrons in the core. It is demonstrated that the chemical bonding in UN crystal has a metallic-covalent nature. Three 5f-electrons are localized on the U atom and occupy the states near the Fermi level. The metallic nature of the crystal is due to the f-character of both the valence-band top and the conduction-band bottom. The covalent bonds are formed by the interaction of 7s- and 6d-states of the uranium atom with the 2p-states of the nitrogen atom. It is shown that the inclusion of 5f-electrons in the atomic core introduces small changes in the calculated cohesive energy of UN crystal and electron charge distribution. However, the inclusion of 5s-, 5p-, 5d-electrons in the valence shell allows the better agreement with the calculated and experimental cohesive-energy value. (copyright 2008 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  17. Strain-induced changes to the electronic structure of germanium

    KAUST Repository

    Tahini, H. A.

    2012-04-17

    Density functional theory calculations (DFT) are used to investigate the strain-induced changes to the electronic structure of biaxially strained (parallel to the (001), (110) and (111) planes) and uniaxially strained (along the [001], [110] and [111] directions) germanium (Ge). It is calculated that a moderate uniaxial strain parallel to the [111] direction can efficiently transform Ge to a direct bandgap material with a bandgap energy useful for technological applications. © 2012 IOP Publishing Ltd.

  18. Formalized Medical Guidelines and a Structured Electronic Health Record.

    Czech Academy of Sciences Publication Activity Database

    Peleška, Jan; Anger, Z.; Buchtela, David; Šebesta, K.; Tomečková, Marie; Veselý, Arnošt; Zvára, K.; Zvárová, Jana

    2005-01-01

    Roč. 11, - (2005), s. 4652-4656 ISSN 1727-1983. [EMBEC'05. European Medical and Biomedical Conference /3./. Prague, 20.11.2005-25.11.2005] R&D Projects: GA AV ČR 1ET200300413 Institutional research plan: CEZ:AV0Z10300504 Keywords : formalization of guidelines in cardilogy * GLIF model * structure electronic health record * algorithm in cardiovascular diagnostics and treatment Subject RIV: BD - Theory of Information

  19. Structural and electronic properties of non-magnetic intermetallic ...

    Indian Academy of Sciences (India)

    Home; Journals; Bulletin of Materials Science; Volume 39; Issue 1. Structural and electronic ... S Méçabih1 B Abbar1 B Bouhafs1. Laboratoire de Modélisation et de Simulation en Sciences des Matériaux, Département de Physique, Faculté des Sciences, Université Djillali Liabès, Bp 89, Sidi Bel Abbes 22000, Algeria ...

  20. Strain-induced changes to the electronic structure of germanium.

    Science.gov (United States)

    Tahini, H; Chroneos, A; Grimes, R W; Schwingenschlögl, U; Dimoulas, A

    2012-05-16

    Density functional theory calculations (DFT) are used to investigate the strain-induced changes to the electronic structure of biaxially strained (parallel to the (001), (110) and (111) planes) and uniaxially strained (along the [001], [110] and [111] directions) germanium (Ge). It is calculated that a moderate uniaxial strain parallel to the [111] direction can efficiently transform Ge to a direct bandgap material with a bandgap energy useful for technological applications.

  1. Structural, elastic, electronic and optical properties of bi-alkali ...

    Indian Academy of Sciences (India)

    The structural parameters, elastic constants, electronic and optical properties of the bi-alkali antimonides (Na 2 KSb, Na 2 RbSb, Na 2 CsSb, K 2 RbSb, K 2 CsSb and Rb 2 CsSb) were calculated using state-of-the-art density functional theory. Different exchange-correlation potentials were adopted to predict the physical ...

  2. Thick-Restart Lanczos Method for Electronic Structure Calculations

    International Nuclear Information System (INIS)

    Simon, Horst D.; Wang, L.-W.; Wu, Kesheng

    1999-01-01

    This paper describes two recent innovations related to the classic Lanczos method for eigenvalue problems, namely the thick-restart technique and dynamic restarting schemes. Combining these two new techniques we are able to implement an efficient eigenvalue problem solver. This paper will demonstrate its effectiveness on one particular class of problems for which this method is well suited: linear eigenvalue problems generated from non-self-consistent electronic structure calculations

  3. Dissociative recombination of interstellar ions: electronic structure calculations for HCO+

    International Nuclear Information System (INIS)

    Kraemer, W.P.; Hazi, A.U.

    1985-01-01

    The present study of the interstellar formyl ion HCO + is the first attempt to investigate dissociative recombination for a triatomic molecular ion using an entirely theoretical approach. We describe a number of fairly extensive electronic structure calculations that were performed to determine the reaction mechanism of the e-HCO + process. Similar calculations for the isoelectronic ions HOC + and HN 2 + are in progress. 60 refs

  4. Structural, elastic, electronic and optical properties of bi-alkali ...

    Indian Academy of Sciences (India)

    The structural parameters, elastic constants, electronic and optical properties of the bi-alkali antimonides (Na2KSb, Na2RbSb, Na2CsSb, K2RbSb, K2CsSb and Rb2CsSb) were calculated using state-of-the-art density functional theory. Different exchange-correlation potentials were adopted to predict the physical properties.

  5. Electronic and chemical structure of metal-silicon interfaces

    Science.gov (United States)

    Grunthaner, P. J.; Grunthaner, F. J.

    1984-01-01

    This paper reviews our current understanding of the near-noble metal silicides and the interfaces formed with Si(100). Using X-ray photoemission spectroscopy, we compare the chemical composition and electronic structure of the room temperature metal-silicon and reacted silicide-silicon interfaces. The relationship between the interfacial chemistry and the Schottky barrier heights for this class of metals on silicon is explored.

  6. Structured electron beams from nano-engineered cathodes

    Energy Technology Data Exchange (ETDEWEB)

    Lueangaramwong, A. [NICADD, DeKalb; Mihalcea, D. [NICADD, DeKalb; Andonian, G. [RadiaBeam Tech.; Piot, P. [Fermilab

    2017-03-07

    The ability to engineer cathodes at the nano-scale have open new possibilities such as enhancing quantum eciency via surface-plasmon excitation, forming ultra-low-emittance beams, or producing structured electron beams. In this paper we present numerical investigations of the beam dynamics associated to this class of cathode in the weak- and strong-field regimes.We finally discuss the possible applications of some of the achievable cathode patterns when coupled with other phase space manipulations.

  7. Structural and electronic properties of hydrosilylated silicon surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Baumer, A.

    2005-11-15

    The structural and electronic properties of alkyl-terminated Si surfaces prepared by thermallyinduced hydrosilylation have been studied in detail in the preceding chapters. Various surfaces have been used for the functionalization ranging from crystalline Si over amorphous hydrogenated Si to nanoscaled materials such as Si nanowires and nanoparticles. In each case, the alkyl-terminated surfaces have been compared to the native oxidized and H-terminated surfaces. (orig.)

  8. Growth and electronic structure of graphene on semiconducting Ge(110)

    OpenAIRE

    Tesch, Julia; Voloshina, Elena; Fonin, Mikhail; Dedkov, Yuriy S.

    2017-01-01

    The direct growth of graphene on semiconducting or insulating substrates might help to overcome main drawbacks of metal-based synthesis, like metal-atom contaminations of graphene, transfer issues, etc. Here we present the growth of graphene on n-doped semiconducting Ge(110) by using an atomic carbon source and the study of the structural and electronic properties of the obtained interface. We found that graphene interacts weakly with the underlying Ge(110) substrate that keeps graphene's ele...

  9. Electronic structure and magnetism in UPtAl

    Czech Academy of Sciences Publication Activity Database

    Andreev, Alexander V.; Diviš, M.; Javorský, P.; Prokeš, K.; Sechovský, V.; Kuneš, Jan; Shiokawa, Y.

    2001-01-01

    Roč. 64, - (2001), s. 144408-1-144408-8 ISSN 0163-1829 R&D Projects: GA ČR GA202/99/0184; GA MŠk ME 162 Grant - others:GA UK(XC) 145/2000 Institutional research plan: CEZ:AV0Z1010914 Keywords : UPtAl * electronic structure * magnetism Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.070, year: 2001

  10. Final Technical Report: Electronic Structure Workshop (ES13)

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Shiwei [College of William and Mary, Williamsburg, VA (United States)

    2015-02-26

    The 25th Annual Workshop on Recent Developments in Electronic Structure Methods (ES2013) was successfully held at the College of William & Mary in Williamsburg VA on June 11-14, 2013. The workshop website is at http://es13.wm.edu/ , which contains updated information on the workshop and a permanent archive of the scientific contents. DOE's continued support has been instrumental to the success of the workshop.

  11. Accuracy control in ultra-large-scale electronic structure calculation

    OpenAIRE

    Hoshi, Takeo

    2007-01-01

    Numerical aspects are investigated in ultra-large-scale electronic structure calculation. Accuracy control methods in process (molecular-dynamics) calculation are focused. Flexible control methods are proposed so as to control variational freedoms, automatically at each time step, within the framework of generalized Wannier state theory. The method is demonstrated in silicon cleavage simulation with 10^2-10^5 atoms. The idea is of general importance among process calculations and is also used...

  12. Structural, elastic, electronic and optical properties of bi-alkali

    Indian Academy of Sciences (India)

    The structural parameters, elastic constants, electronic and optical properties of the bi-alkali antimonides (Na 2 KSb, Na 2 RbSb, Na 2 CsSb, K 2 RbSb, K 2 CsSb and Rb 2 CsSb) were calculated using state-of-the-art density functional theory. Different exchange-correlation potentials were adopted to predict the physical ...

  13. Shaping inhibition: activity dependent structural plasticity of GABAergic synapses

    Directory of Open Access Journals (Sweden)

    Carmen E Flores

    2014-10-01

    Full Text Available Inhibitory transmission through the neurotransmitter Ɣ-aminobutyric acid (GABA shapes network activity in the mammalian cerebral cortex by filtering synaptic incoming information and dictating the activity of principal cells. The incredibly diverse population of cortical neurons that use GABA as neurotransmitter shows an equally diverse range of mechanisms that regulate changes in the strength of GABAergic synaptic transmission and allow them to dynamically follow and command the activity of neuronal ensembles. Similarly to glutamatergic synaptic transmission, activity-dependent functional changes in inhibitory neurotransmission are accompanied by alterations in GABAergic synapse structure that range from morphological reorganization of postsynaptic density to de novo formation and elimination of inhibitory contacts. Here we review several aspects of structural plasticity of inhibitory synapses, including its induction by different forms of neuronal activity, behavioral and sensory experience and the molecular mechanisms and signaling pathways involved. We discuss the functional consequences of GABAergic synapse structural plasticity for information processing and memory formation in view of the heterogenous nature of the structural plasticity phenomena affecting inhibitory synapses impinging on somatic and dendritic compartments of cortical and hippocampal neurons.

  14. DFTB Parameters for the Periodic Table: Part 1, Electronic Structure.

    Science.gov (United States)

    Wahiduzzaman, Mohammad; Oliveira, Augusto F; Philipsen, Pier; Zhechkov, Lyuben; van Lenthe, Erik; Witek, Henryk A; Heine, Thomas

    2013-09-10

    A parametrization scheme for the electronic part of the density-functional based tight-binding (DFTB) method that covers the periodic table is presented. A semiautomatic parametrization scheme has been developed that uses Kohn-Sham energies and band structure curvatures of real and fictitious homoatomic crystal structures as reference data. A confinement potential is used to tighten the Kohn-Sham orbitals, which includes two free parameters that are used to optimize the performance of the method. The method is tested on more than 100 systems and shows excellent overall performance.

  15. Structural and electronic properties of Ag-Pd superlattices

    Science.gov (United States)

    Verstraete, Matthieu J.; Dumont, Jacques; Sporken, Robert; Johnson, R. L.; Wiame, Frédéric; Temst, Kristiaan; Swerts, Johan; Mirabella, Frédéric; Ghijsen, Jacques; Gonze, Xavier

    2004-11-01

    The electronic structure of silver-palladium heterostructures is investigated, both experimentally and through ab initio calculations. Synchrotron-radiation induced photoelectron spectroscopy characterizations of the work function and the valence band structure are compared to and explained by calculations of slab and bulk heterostructures. Work functions and equilibrium geometries are shown to be in agreement with synchrotron-radiation induced photoelectron spectroscopy, x-ray diffraction and scanning tunneling microscopy measurements. Further insight into the differing behavior of the two terminating metal surfaces is extracted from the calculations.

  16. Electronic Structure Studies of Amorphous Hydrogenated Boron Carbide

    Science.gov (United States)

    Sky Driver, M.; Sandstrom, Joseph; Boyko, Teak; Moewes, Alexander; Caruso, Anthony

    2010-03-01

    Boron carbide is a technologically relevant material with importance in voltaic transduction. However, the local physical, chemical and electronic structure of low temperature deposited thin films of amorphous boron carbide is far from understood, hindering its progress in application. X-ray absorption and emission spectroscopies (XAS/XES) were applied to thin films of B4C and B5C:Hx to study the near Fermi edge structure; the films were prepared by RF magnetron sputtering and plasma enhanced chemical vapor deposition (PECVD) and were thermally treated after deposition from 400 to 800 C. XES spectra indicate a physical structure transition from amorphous to nanocrystalline at 700 C, a much lower temperature than expected from traditional physical vapor deposition or flash annealing temperatures reported. These structural differences are of significant interest to transport measurements and will be discussed as a correlation. Further, x-ray and ultraviolet photoemission were also collected as a compliment to XES/XAS and will be discussed in the context of understanding the local intra vs. intermolecular electronic structure of these boron-rich molecular based solids.

  17. Transmission electron microscopy in molecular structural biology: A historical survey.

    Science.gov (United States)

    Harris, J Robin

    2015-09-01

    In this personal, historic account of macromolecular transmission electron microscopy (TEM), published data from the 1940s through to recent times is surveyed, within the context of the remarkable progress that has been achieved during this time period. The evolution of present day molecular structural biology is described in relation to the associated biological disciplines. The contribution of numerous electron microscope pioneers to the development of the subject is discussed. The principal techniques for TEM specimen preparation, thin sectioning, metal shadowing, negative staining and plunge-freezing (vitrification) of thin aqueous samples are described, with a selection of published images to emphasise the virtues of each method. The development of digital image analysis and 3D reconstruction is described in detail as applied to electron crystallography and reconstructions from helical structures, 2D membrane crystals as well as single particle 3D reconstruction of icosahedral viruses and macromolecules. The on-going development of new software, algorithms and approaches is highlighted before specific examples of the historical progress of the structural biology of proteins and viruses are presented. Copyright © 2014 Elsevier Inc. All rights reserved.

  18. Brain state-dependence of electrically evoked potentials monitored with head-mounted electronics.

    Science.gov (United States)

    Richardson, Andrew G; Fetz, Eberhard E

    2012-11-01

    Inferring changes in brain connectivity is critical to studies of learning-related plasticity and stimulus-induced conditioning of neural circuits. In addition, monitoring spontaneous fluctuations in connectivity can provide insight into information processing during different brain states. Here, we quantified state-dependent connectivity changes throughout the 24-h sleep-wake cycle in freely behaving monkeys. A novel, head-mounted electronic device was used to electrically stimulate at one site and record evoked potentials at other sites. Electrically evoked potentials (EEPs) revealed the connectivity pattern between several cortical sites and the basal forebrain. We quantified state-dependent changes in the EEPs. Cortico-cortical EEP amplitude increased during slow-wave sleep, compared to wakefulness, while basal-cortical EEP amplitude decreased. The results demonstrate the utility of using portable electronics to document state-dependent connectivity changes in freely behaving primates.

  19. Scale-dependent interactions and community structure on cobble beaches.

    Science.gov (United States)

    van de Koppel, Johan; Altieri, Andrew H; Silliman, Brian R; Bruno, John F; Bertness, Mark D

    2006-01-01

    Recent theory suggests that scale-dependent interaction between facilitation and competition can generate spatial structure in ecological communities. The application of this hypothesis, however, has been limited to systems with little underlying heterogeneity. We evaluated this prediction in a plant community along an intertidal stress gradient on cobble beaches in Rhode Island, USA. Prior studies have shown that Spartina alterniflora facilitates a forb-dominated community higher in the intertidal by modifying the shoreline environment. We tested the hypothesis that, at a smaller scale, Spartina competitively excludes forb species, explaining their marked absence within the lower Spartina zone. Transplant experiments showed forb species grow significantly better in the Spartina zone when neighbours were removed. Removal of the Spartina canopy led to a massive emergence of annual forbs, showing that competition limits local occupation. These findings indicate that interaction of large-scale facilitation and small-scale competition drives plant zonation on cobble beaches. This study is the first to provide empirical evidence of scale-dependent interactions between facilitation and competition spatially structuring communities in heterogeneous environments.

  20. Dependency Parsing with Lattice Structures for Resource-Poor Languages

    Science.gov (United States)

    Sudprasert, Sutee; Kawtrakul, Asanee; Boitet, Christian; Berment, Vincent

    In this paper, we present a new dependency parsing method for languages which have very small annotated corpus and for which methods of segmentation and morphological analysis producing a unique (automatically disambiguated) result are very unreliable. Our method works on a morphosyntactic lattice factorizing all possible segmentation and part-of-speech tagging results. The quality of the input to syntactic analysis is hence much better than that of an unreliable unique sequence of lemmatized and tagged words. We propose an adaptation of Eisner's algorithm for finding the k-best dependency trees in a morphosyntactic lattice structure encoding multiple results of morphosyntactic analysis. Moreover, we present how to use Dependency Insertion Grammar in order to adjust the scores and filter out invalid trees, the use of language model to rescore the parse trees and the k-best extension of our parsing model. The highest parsing accuracy reported in this paper is 74.32% which represents a 6.31% improvement compared to the model taking the input from the unreliable morphosyntactic analysis tools.

  1. Structural, electronic and magnetic properties of chevron-type graphene, BN and BC{sub 2}N nanoribbons

    Energy Technology Data Exchange (ETDEWEB)

    Guerra, T.; Azevedo, S. [Departamento de Física/CCEN, Universidade Federal da Paraíba, Caixa Postal 5008, 58051-900 João Pessoa, PB (Brazil); Kaschny, J.R. [Instituto Federal da Bahia-Campus Vitória da Conquista, Caixa Postal 3150, 45075-265 Vitória da Conquista, BA (Brazil)

    2017-04-15

    Graphene nanoribbons are predicted to be essential components in future nanoelectronics. The size, edge type, arrangement of atoms and width of nanoribbons drastically change their properties. Boronnitrogencarbon nanoribbons properties are not fully understood so far. In the present contribution it was investigated the structural, electronic and magnetic properties of chevron-type carbon, boron nitride and BC{sub 2}N nanoribbons, using first-principles calculations. The results indicate that the structural stability is closely related to the discrepancies in the bond lengths, which can induce structural deformations and stress. Such nanoribbons present a wide range of electronic behaviors, depending on their composition and particularities of the atomic arrangement. A net magnetic moment is found for structures that present carbon atoms at the nanoribbon borders. Nevertheless, the calculated magnetic moment depends on the peculiarities of the symmetric arrangement of atoms and imbalance of carbon atoms between different sublattices. It was found that all structures which have a significant energy gap do not present magnetic moment, and vice-versa. Such result indicates the strong correlation between the electronic and magnetic properties of the chevron-type nanoribbons. - Highlights: • Small discrepancies between distinct bond lengths can influence the formation energy of the BC{sub 2}N nanoribbons. • The electronic behavior of the BC{sub 2}N chevron-type nanoribbons depends on the atomic arrangement and structural symmetries. • There is a strong correlation between the electronic and magnetic properties for the BC{sub 2}N structures.

  2. Modeling and simulation of electronic structure, material interface and random doping in nano-electronic devices

    International Nuclear Information System (INIS)

    Chen Duan; Wei Guowei

    2010-01-01

    The miniaturization of nano-scale electronic devices, such as metal oxide semiconductor field effect transistors (MOSFETs), has given rise to a pressing demand in the new theoretical understanding and practical tactic for dealing with quantum mechanical effects in integrated circuits. Modeling and simulation of this class of problems have emerged as an important topic in applied and computational mathematics. This work presents mathematical models and computational algorithms for the simulation of nano-scale MOSFETs. We introduce a unified two-scale energy functional to describe the electrons and the continuum electrostatic potential of the nano-electronic device. This framework enables us to put microscopic and macroscopic descriptions in an equal footing at nano-scale. By optimization of the energy functional, we derive consistently coupled Poisson-Kohn-Sham equations. Additionally, layered structures are crucial to the electrostatic and transport properties of nano-transistors. A material interface model is proposed for more accurate description of the electrostatics governed by the Poisson equation. Finally, a new individual dopant model that utilizes the Dirac delta function is proposed to understand the random doping effect in nano-electronic devices. Two mathematical algorithms, the matched interface and boundary (MIB) method and the Dirichlet-to-Neumann mapping (DNM) technique, are introduced to improve the computational efficiency of nano-device simulations. Electronic structures are computed via subband decomposition and the transport properties, such as the I-V curves and electron density, are evaluated via the non-equilibrium Green's functions (NEGF) formalism. Two distinct device configurations, a double-gate MOSFET and a four-gate MOSFET, are considered in our three-dimensional numerical simulations. For these devices, the current fluctuation and voltage threshold lowering effect induced by the discrete dopant model are explored. Numerical convergence

  3. Hybrid functionals and electronic structure of high-pressure phase of CdO

    Energy Technology Data Exchange (ETDEWEB)

    Joshi, K.B.; Paliwal, U. [Department of Physics, M. L. Sukhadia University, Udaipur 313001 (India); Sharma, B.K. [Department of Physics, University of Rajasthan, Jaipur 302004 (India)

    2011-05-15

    The electronic band structure and density of states (DOS) of B2-phase cadmium oxide (CdO) are computed following the first-principles linear combination of atomic orbitals method applying the CRYSTAL code. The PBE correlation functional coupled with Becke's ansatz for exchange is considered for calculations. The electronic band structure and DOS are examined considering HF, B3LYP and hybrid schemes. Hybrid functionals are used with 25, 15, 10 and 5% mixing of Fock exchange with PBE-GGA. Depending on the correlation functionals, and different mixings in the hybrid schemes, B2-phase CdO may have an indirect positive band gap, a negative band gap or a zero gap. The effect of pd repulsion originating from pd hybridisation is visible in the calculated band structures. (Copyright copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  4. Effect of pulse electron beam characteristics on internal friction and structural alterations in epoxy

    Energy Technology Data Exchange (ETDEWEB)

    Zaikin, Yu.A. [Al Farabi Kazakh National University, Almaty (Kazakhstan)]. E-mail: drzaykin@mail.ru; Ismailova, G.A. [Al Farabi Kazakh National University, Almaty (Kazakhstan); Al-Sheikhly, M. [University of Maryland, College Park (United States)

    2007-08-15

    Temperature dependence of internal friction is experimentally studied in epoxy irradiated by 2.5 MeV pulse electron beam to different doses. Time dependence of internal friction characteristics associated with radiation-induced processes of polymer scission and cross-linking is analyzed and discussed. Experimental data on kinetics of structural transformations in epoxy are interpreted on the base of analytical solutions of differential equations for free radical accumulation during and after irradiation subject to the pulse irradiation mode and an arbitrary effective order of radical recombination.

  5. Effect of pulse electron beam characteristics on internal friction and structural alterations in epoxy

    International Nuclear Information System (INIS)

    Zaikin, Yu.A.; Ismailova, G.A.; Al-Sheikhly, M.

    2007-01-01

    Temperature dependence of internal friction is experimentally studied in epoxy irradiated by 2.5 MeV pulse electron beam to different doses. Time dependence of internal friction characteristics associated with radiation-induced processes of polymer scission and cross-linking is analyzed and discussed. Experimental data on kinetics of structural transformations in epoxy are interpreted on the base of analytical solutions of differential equations for free radical accumulation during and after irradiation subject to the pulse irradiation mode and an arbitrary effective order of radical recombination

  6. Reversal of lattice, electronic structure, and magnetism in epitaxial SrCoOx thin films

    Science.gov (United States)

    Jeen, H.; Choi, W. S.; Lee, J. H.; Cooper, V. R.; Lee, H. N.; Seo, S. S. A.; Rabe, K. M.

    2014-03-01

    SrCoOx (x = 2.5 - 3.0, SCO) is an ideal material to study the role of oxygen content for electronic structure and magnetism, since SCO has two distinct topotactic phases: the antiferromagnetic insulating brownmillerite SrCoO2.5 and the ferromagnetic metallic perovskite SrCoO3. In this presentation, we report direct observation of a reversible lattice and electronic structure evolution in SrCoOx epitaxial thin films as well as different magnetic and electronic ground states between the topotactic phases.[2] By magnetization measurements, optical absorption, and transport measurements drastically different electronic and magnetic ground states are found in the epitaxially grown SrCoO2.5 and SrCoO3 thin films by pulsed laser epitaxy. First-principles calculations confirm substantial, which originate from the modification in the Co valence states and crystallographic structures. By real-time spectroscopic ellipsometry, the two electronically and magnetically different phases can be reversibly changed by changing the ambient pressure at greatly reduced temperatures. Our finding provides an important pathway to understanding the novel oxygen-content-dependent phase transition uniquely found in multivalent transition metal oxides. The work was supported by the U.S. Department of Energy, Basic Energy Sciences, Materials Sciences and Engineering Division.

  7. Helium induced fine structure in the electronic spectra of anthracene derivatives doped into superfluid helium nanodroplets

    International Nuclear Information System (INIS)

    Pentlehner, D.; Slenczka, A.

    2015-01-01

    Electronic spectra of organic molecules doped into superfluid helium nanodroplets show characteristic features induced by the helium environment. Besides a solvent induced shift of the electronic transition frequency, in many cases, a spectral fine structure can be resolved for electronic and vibronic transitions which goes beyond the expected feature of a zero phonon line accompanied by a phonon wing as known from matrix isolation spectroscopy. The spectral shape of the zero phonon line and the helium induced phonon wing depends strongly on the dopant species. Phonon wings, for example, are reported ranging from single or multiple sharp transitions to broad (Δν > 100 cm −1 ) diffuse signals. Despite the large number of example spectra in the literature, a quantitative understanding of the helium induced fine structure of the zero phonon line and the phonon wing is missing. Our approach is a systematic investigation of related molecular compounds, which may help to shed light on this key feature of microsolvation in superfluid helium droplets. This paper is part of a comparative study of the helium induced fine structure observed in electronic spectra of anthracene derivatives with particular emphasis on a spectrally sharp multiplet splitting at the electronic origin. In addition to previously discussed species, 9-cyanoanthracene and 9-chloroanthracene will be presented in this study for the first time

  8. Electron-lattice Interaction and Nonlinear Excitations in Cuprate Structures

    International Nuclear Information System (INIS)

    Paulsen, J.; Eschrig, H.; Drechsler, S.L.; Malek, J.

    1995-01-01

    A low temperature lattice modulation of the chains of the YBa 2 Cu 3 O 7 is considered by deriving a Hamiltonian of electron-lattice interaction from density-functional calculations for deformed lattice and solving it for the groundstate. Hubbard-type Coulomb interaction is included. The obtained groundstate is a charge-density-wave state with a pereodicity of four lattice constants and a gap for one-electron excitations of about 1eV, sensitively depending on parameters of the Hamiltonian. There are lots of polaronic and solitonic excitations with formation energies deep in the gap, which can pin the Fermi level and thus produce again metallicity of the chain. They might also contribute to pairing of holes in adjacent CuO 2 -planes. (author)

  9. Putting structure into context: fitting of atomic models into electron microscopic and electron tomographic reconstructions.

    Science.gov (United States)

    Volkmann, Niels

    2012-02-01

    A complete understanding of complex dynamic cellular processes such as cell migration or cell adhesion requires the integration of atomic level structural information into the larger cellular context. While direct atomic-level information at the cellular level remains inaccessible, electron microscopy, electron tomography and their associated computational image processing approaches have now matured to a point where sub-cellular structures can be imaged in three dimensions at the nanometer scale. Atomic-resolution information obtained by other means can be combined with this data to obtain three-dimensional models of large macromolecular assemblies in their cellular context. This article summarizes some recent advances in this field. Copyright © 2011 Elsevier Ltd. All rights reserved.

  10. Electronic structure and electron-phonon coupling in layered copper oxide superconductors

    International Nuclear Information System (INIS)

    Pickett, W.E.; Cohen, R.E.; Krakauer, H.

    1991-01-01

    Experimental data on the layered Cu-O superconductors seem more and more to reflect normal Fermi-liquid behavior and substantial correspondence with band structure predictions. Recent self-consistent, microscopic band theoretic calculations of the electronic structure, lattice instabilities, phonon frequencies, and electron-phonon coupling characteristics and strength for La 2 CuO 4 and YBa 2 Cu 3 O 7 are reviewed. A dominant feature of the coupling is a novel Madelung-like contribution which would be screened out in high density of states superconductors but survives in cuprates because of weak screening. Local density functional theory correctly predicts the instability of (La, Ba) 2 CuO 4 to both the low-temperature orthorhombic phase (below room temperature) and the lower-temperature tetragonal phase (below 50 K). (orig.)

  11. Structural and chemical derivatization of graphene for electronics and sensing

    Science.gov (United States)

    Mohanty, Nihar Ranjan

    Graphene - a single atom thick two dimensional sheet of sp 2 bonded carbon atoms arranged in a honeycomb lattice - has shown great promise for both fundamental research & applications because of its unique electrical, optical, thermal, mechanical and chemical properties. Derivatization of graphene unlocks a plethora of novel properties unavailable to their pristine parent "graphene". In this dissertation we have synthesized various structural and chemical derivatives of graphene; characterized them in detail; and leveraged their exotic properties for diverse applications. We have synthesized protein/DNA/ethylenediamine functionalized derivatives of graphene via a HATU catalyzed amide reaction of primary-amine-containing moieties with graphene oxide (GO) -- an oxyfunctional graphene derivative. In contrast to non-specificity of graphene, this functionalization of GO has enabled highly specific interactions with analytes. Devices fabricated from the protein (concanavalin -- A) and DNA functionalized graphene derivatives were demonstrated to enable label-free, specific detection of bacteria and DNA molecules, respectively, with single quanta sensitivity. Room temperature electrical characterization of the sensors showed a generation of ˜ 1400 charge carriers for single bacterium attachment and an increase of 5.6 X 1012 charge carriers / cm2 for attachment of a single complementary strand of DNA. This work has shown for the first time the viability of graphene for bio-electronics and sensing at single quanta level. Taking the bio-interfacing of graphene to the next level, we demonstrate the instantaneous swaddling of a single live bacterium (Bacillus subtilis ) with several hundred sq. micron (˜ 600 mum2) areal protein-functionalized graphene sheets. The atomic impermeability and high yield strength of graphene resulted in hermetic compartmentalization of bacteria. This enabled preservation of the dimensional and topological characteristics of the bacterium against

  12. Conformational control of cofactors in nature: The effect of methoxy group orientation on the electronic structure of ubisemiquinone

    Science.gov (United States)

    De Almeida, Wagner B.; O'Malley, Patrick J.

    2018-03-01

    Ubiquinone is the key electron and proton transfer agent in biology. Its mechanism involves the formation of its intermediate one-electron reduced form, the ubisemiquinone radical. This is formed in a protein-bound form which permits the semiquinone to vary its electronic and redox properties. This can be achieved by hydrogen bonding acceptance by one or both oxygen atoms or as we now propose by restricted orientations for the methoxy groups of the headgroup. We show how the orientation of the two methoxy groups of the quinone headgroup affects the electronic structure of the semiquinone form and demonstrate a large dependence of the ubisemiquinone spin density distribution on the orientation each methoxy group takes with respect to the headgroup ring plane. This is shown to significantly modify associated hyperfine couplings which in turn needs to be accounted for in interpreting experimental values in vivo. The study uncovers the key potential role the methoxy group orientation can play in controlling the electronic structure and spin density of ubisemiquinone and provides an electronic-level insight into the variation in electron affinity and redox potential of ubiquinone as a function of the methoxy orientation. Taken together with the already known influence of cofactor conformation on heme and chlorophyll electronic structure, it reveals a more widespread role for cofactor conformational control of electronic structure and associated electron transfer in biology.

  13. Structural and electronic properties of La C[sub 82

    Energy Technology Data Exchange (ETDEWEB)

    Laasonen, K.; Andreoni, W.; Parrinello, M. (Zurich Research Lab., Rueschlikon (Switzerland))

    1992-12-18

    The structural and electronic properties of the La C[sub 82] fullerene have been investigated by means of the Car-Parrinello method, which is based on the local density approximation of the density functional theory. The topological arrangement of the C[sub 82] cage was assumed to be a C[sub 3v] symmetry isomer. Three configurations were considered, one with the lanthanum atom at the center of the cluster, one with it along the threefold axis, and one with it at a low-symmetry, highly coordinated site. The structure was fully relaxed and it was found that the last of these configurations is energetically preferred. In this position, the lanthanum atom is nearly in a La[sup 3+] state and the unpaired electron is somewhat delocalized on the cage, in agreement with available experimental data. This arrangement suggests that the chemical shifts of the 5s and 5p lanthanum states can be used as a structural probe and as a way of further validating this picture. It is argued that this conclusion is not affected by the assumed fullerene structure.

  14. Photophysics of graphene quantum dots: Insights from electronic structure calculations

    Science.gov (United States)

    Schumacher, Stefan

    2011-02-01

    Understanding electronic excitations in graphene nanostructures plays a crucial role in utilizing these recently emerging systems in optoelectronics and photonics. Based on time-dependent density functional theory, we elucidate on optical selection rules in isolated graphene quantum dots (QDs) and their relation to the system symmetry and bring the general results into a broader context with other semiconductor QD systems. The dark nature that we find for the lowest singlet transitions and the degeneracy of the lowest optically bright transition have important consequences for any optical application of graphene QDs.

  15. pH-dependent electron transfer reaction and direct bioelectrocatalysis of the quinohemoprotein pyranose dehydrogenase

    Energy Technology Data Exchange (ETDEWEB)

    Takeda, Kouta [Department of Biotechnology and Life Science, Tokyo University of Agriculture and Technology, Koganei, Tokyo 184-8588 (Japan); Matsumura, Hirotoshi; Ishida, Takuya [Department of Biomaterial Sciences, Graduate School of Agriculture and Life Sciences, The University of Tokyo, Bunkyo-ku, Tokyo 113-8657 (Japan); Yoshida, Makoto [Department of Environmental and Natural Resource Science, Tokyo University of Agriculture and Technology, Fuchu, Tokyo 183-8509 (Japan); Igarashi, Kiyohiko; Samejima, Masahiro [Department of Biomaterial Sciences, Graduate School of Agriculture and Life Sciences, The University of Tokyo, Bunkyo-ku, Tokyo 113-8657 (Japan); Ohno, Hiroyuki [Department of Biotechnology and Life Science, Tokyo University of Agriculture and Technology, Koganei, Tokyo 184-8588 (Japan); Nakamura, Nobuhumi, E-mail: nobu1@cc.tuat.ac.jp [Department of Biotechnology and Life Science, Tokyo University of Agriculture and Technology, Koganei, Tokyo 184-8588 (Japan)

    2016-08-26

    A pyranose dehydrogenase from Coprinopsis cinerea (CcPDH) is an extracellular quinohemoeprotein, which consists a b-type cytochrome domain, a pyrroloquinoline-quinone (PQQ) domain, and a family 1-type carbohydrate-binding module. The electron transfer reaction of CcPDH was studied using some electron acceptors and a carbon electrode at various pH levels. Phenazine methosulfate (PMS) reacted directly at the PQQ domain, whereas cytochrome c (cyt c) reacted via the cytochrome domain of intact CcPDH. Thus, electrons are transferred from reduced PQQ in the catalytic domain of CcPDH to heme b in the N-terminal cytochrome domain, which acts as a built-in mediator and transfers electron to a heterogenous electron transfer protein. The optimal pH values of the PMS reduction (pH 6.5) and the cyt c reduction (pH 8.5) differ. The catalytic currents for the oxidation of L-fucose were observed within a range of pH 4.5 to 11. Bioelectrocatalysis of CcPDH based on direct electron transfer demonstrated that the pH profile of the biocatalytic current was similar to the reduction activity of cyt c characters. - Highlights: • pH dependencies of activity were different for the reduction of cyt c and DCPIP. • DET-based bioelectrocatalysis of CcPDH was observed. • The similar pH-dependent profile was found with cyt c and electrode. • The present results suggested that IET reaction of CcPDH shows pH dependence.

  16. Electronic transport on the spatial structure of the protein: Three-dimensional lattice model

    International Nuclear Information System (INIS)

    Sarmento, R.G.; Frazão, N.F.; Macedo-Filho, A.

    2017-01-01

    Highlights: • The electronic transport on the structure of the three-dimensional lattice model of the protein is studied. • The signing of the current–voltage is directly affected by permutations of the weak bonds in the structure. • Semiconductor behave of the proteins suggest a potential application in the development of novel biosensors. - Abstract: We report a numerical analysis of the electronic transport in protein chain consisting of thirty-six standard amino acids. The protein chains studied have three-dimensional structure, which can present itself in three distinct conformations and the difference consist in the presence or absence of thirteen hydrogen-bondings. Our theoretical method uses an electronic tight-binding Hamiltonian model, appropriate to describe the protein segments modeled by the amino acid chain. We note that the presence and the permutations between weak bonds in the structure of proteins are directly related to the signing of the current–voltage. Furthermore, the electronic transport depends on the effect of temperature. In addition, we have found a semiconductor behave in the models investigated and it suggest a potential application in the development of novel biosensors for molecular diagnostics.

  17. Electronic transport on the spatial structure of the protein: Three-dimensional lattice model

    Energy Technology Data Exchange (ETDEWEB)

    Sarmento, R.G. [Departamento de Ciências Biológicas, Universidade Federal do Piauí, 64800-000 Floriano, PI (Brazil); Frazão, N.F. [Centro de Educação e Saúde, Universidade Federal de Campina Grande, 581750-000 Cuité, PB (Brazil); Macedo-Filho, A., E-mail: amfilho@gmail.com [Campus Prof. Antonio Geovanne Alves de Sousa, Universidade Estadual do Piauí, 64260-000 Piripiri, PI (Brazil)

    2017-01-30

    Highlights: • The electronic transport on the structure of the three-dimensional lattice model of the protein is studied. • The signing of the current–voltage is directly affected by permutations of the weak bonds in the structure. • Semiconductor behave of the proteins suggest a potential application in the development of novel biosensors. - Abstract: We report a numerical analysis of the electronic transport in protein chain consisting of thirty-six standard amino acids. The protein chains studied have three-dimensional structure, which can present itself in three distinct conformations and the difference consist in the presence or absence of thirteen hydrogen-bondings. Our theoretical method uses an electronic tight-binding Hamiltonian model, appropriate to describe the protein segments modeled by the amino acid chain. We note that the presence and the permutations between weak bonds in the structure of proteins are directly related to the signing of the current–voltage. Furthermore, the electronic transport depends on the effect of temperature. In addition, we have found a semiconductor behave in the models investigated and it suggest a potential application in the development of novel biosensors for molecular diagnostics.

  18. Electron kinetics dependence on gas pressure in laser-induced oxygen plasma experiment: Theoretical analysis

    Science.gov (United States)

    Gamal, Yosr E. E.-D.; Abdellatif, Galila

    2017-08-01

    A study is performed to investigate the dependency of threshold intensity on gas pressure observed in the measurements of the breakdown of molecular oxygen that carried out by Phuoc (2000) [1]. In this experiment, the breakdown was induced by 532 nm laser radiation of pulse width 5.5 ns and spot size of 8.5 μm, in oxygen over a wide pressure range (190-3000 Torr). The analysis aimed to explore the electron kinetic reliance on gas pressure for the separate contribution of each of the gain and loss processes encountered in this study. The investigation is based on an electron cascade model applied previously in Gamal and Omar (2001) [2] and Gaabour et al. (2013) [3]. This model solves numerically a differential equation designates the time evolution of the electron energy distribution, and a set of rate equations that describe the change of excited states population. The numerical examination of the electron energy distribution function and its parameters revealed that photo-ionization of the excited molecules plays a significant role in enhancing the electron density growth rate over the whole tested gas pressure range. This process is off set by diffusion of electrons out of the focal volume in the low-pressure regime. At atmospheric pressure electron, collisional processes dominate and act mainly to populate the excited states. Hence photo-ionization becomes efficient and compete with the encountered loss processes (electron diffusion, vibrational excitation of the ground state molecules as well as two body attachments). At high pressures ( 3000 Torr) three body attachments are found to be the primary cause of losses which deplete the electron density and hence results in the slow decrease of the threshold intensity.

  19. Synergy of inelastic and elastic energy loss: Temperature effects and electronic stopping power dependence

    International Nuclear Information System (INIS)

    Zarkadoula, Eva; Xue, Haizhou; Zhang, Yanwen; Weber, William J.

    2016-01-01

    A combination of an inelastic thermal spike model suitable for insulators and molecular dynamics simulations is used to study the effects of temperature and electronic energy loss on ion track formation, size and morphology in SrTiO 3 systems with pre-existing disorder. We find temperature dependence of the ion track size. We also find a threshold in the electronic energy loss for a given pre-existing defect concentration, which indicates a threshold in the synergy between the inelastic and elastic energy loss.

  20. Electronic origin of the structural anomalies of zinc and cadmium

    Energy Technology Data Exchange (ETDEWEB)

    Wedig, Ulrich; Nuss, Hanne; Nuss, Juergen; Jansen, Martin [Max-Planck-Institut fuer Festkoerperforschung, Stuttgart (Germany); Andrae, Dirk; Paulus, Beate [Institut fuer Chemie und Biochemie, Freie Universitaet Berlin (Germany); Kirfel, Armin [Steinmann-Institut fuer Geologie, Mineralogie und Palaeontologie, Rheinische Friedrich-Wilhelms-Universitaet Bonn (Germany); Weyrich, Wolf [Fachbereich Chemie, Universitaet Konstanz (Germany)

    2013-09-15

    The electron distributions in position and in momentum space of the hcp metals magnesium and zinc are investigated experimentally and compared to results of quantum-chemical calculations. Furthermore, a survey is given on recent analyses of the bonding properties of zinc and cadmium, using the method of increments. The experimental deformation densities were obtained by refining multipole models to X-ray diffraction data sets measured at 100 K with either Mo-K{sub α} (Mg) or Ag-K{sub α} (Zn) radiation. The final R{sub F} values (Valray/Jana2006) are 0.0028/0.0034 (Mg) and 0.0068/0.0068 (Zn). The differences to deformation densities obtained from periodic density functional calculations are discussed. The effect of dynamical electron correlation on the electron density was analyzed, using cluster models. Compton profiles were measured with 88.67 keV synchrotron radiation at beamline ID15B at the ESRF in Grenoble. Varied orientations of the samples allowed for probing the projected momentum distribution along the [100], [423] and [001] directions. Fourier transforms of the computed reciprocal form factor B(r) resulted in the corresponding theoretical Compton profiles. It is suggested that the anomalous hcp structure of zinc is favored by a kinetic balancing of the valence electrons, i.e. correlation mediated 4s-3d interactions. (Copyright copyright 2013 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  1. Electronic structure of crystalline uranium nitride: LCAO DFT calculations

    International Nuclear Information System (INIS)

    Ehvarestov, R.A.; Panin, A.I.; Losev, M.V.

    2007-01-01

    The results of electronic structure calculations performed for the first time for crystalline uranium nitride and using a LCAO basis are discussed. For calculations we used the density functional method with the PW91 exchange correlation potential and a variety of relativistic core potentials for the uranium atom. The calculated atomization energy of the crystal agrees well with the experimental data and with the results of calculations with the plane wave basis. It is shown that a chemical bond in crystalline uranium nitride is a metal covalent bond. The metal component of the bond is due to the 5f electrons localized on the uranium atom and having energies near the Fermi level and the bottom of the conduction band. The covalent component of the chemical bond results from an overlap between the uranium 6d and 7s valence orbitals and the nitrogen 2p atomic orbitals. Inclusion of the 5f electrons in the core of the uranium atom introduces relatively minor changes in the calculated binding energy and electron density distribution [ru

  2. Disparate Strain Dependent Thermal Conductivity of Two-dimensional Penta-Structures.

    Science.gov (United States)

    Liu, Huake; Qin, Guangzhao; Lin, Yuan; Hu, Ming

    2016-06-08

    Two-dimensional (2D) carbon allotrope called penta-graphene was recently proposed from first-principles calculations and various similar penta-structures emerged. Despite significant effort having been dedicated to electronic structures and mechanical properties, little research has been focused on thermal transport in penta-structures. Motivated by this, we performed a comparative study of thermal transport properties of three representative pentagonal structures, namely penta-graphene, penta-SiC2, and penta-SiN2, by solving the phonon Boltzmann transport equation with interatomic force constants extracted from first-principles calculations. Unexpectedly, the thermal conductivity of the three penta-structures exhibits diverse strain dependence, despite their very similar geometry structures. While the thermal conductivity of penta-graphene exhibits standard monotonic reduction by stretching, penta-SiC2 possesses an unusual nonmonotonic up-and-down behavior. More interestingly, the thermal conductivity of penta-SiN2 has 1 order of magnitude enhancement due to the strain induced buckled to planar structure transition. The mechanism governing the diverse strain dependence is identified as the competition between the change of phonon group velocity and phonon lifetime of acoustic phonon modes with combined effect from the unique structure transition for penta-SiN2. The disparate thermal transport behavior is further correlated to the fundamentally different bonding nature in the atomic structures with solid evidence from the distribution of deformation charge density and more in-depth molecular orbital analysis. The reported giant and robust tunability of thermal conductivity may inspire intensive research on other derivatives of penta-structures as potential materials for emerging nanoelectronic devices. The fundamental physics understood from this study also solidifies the strategy to engineer thermal transport properties of broad 2D materials by simple mechanical

  3. Structural, magnetic, and electronic transport properties of pyrochlore iridate Pr2Ir2O7

    Science.gov (United States)

    Kumar, Harish; Chaurasia, Rachna; Kumari, Pratibha; Paramanik, A. K.

    2018-04-01

    We have studied the structural, magnetic, and electronic transport properties of pyrochlore iridate Pr2Ir2O7. Structural investigation has been done using x-ray powder diffraction and Rietveld analysis. Pr2Ir2O7 crystallize in cubic crystallographic phase with Fd-3m space group. Temperature dependent magnetization data does not show magnetic bifurcation down to 2 K. Electrical resistivity data of Pr2Ir2O7 exhibits metallic behavior throughout temperature range. Below 50 K, a small rise in resistivity data of Pr2Ir2O7 is observed down to 12 K.

  4. Dose-rate-dependent damage of cerium dioxide in the scanning transmission electron microscope.

    Science.gov (United States)

    Johnston-Peck, Aaron C; DuChene, Joseph S; Roberts, Alan D; Wei, Wei David; Herzing, Andrew A

    2016-11-01

    Beam damage caused by energetic electrons in the transmission electron microscope is a fundamental constraint limiting the collection of artifact-free information. Through understanding the influence of the electron beam, experimental routines may be adjusted to improve the data collection process. Investigations of CeO 2 indicate that there is not a critical dose required for the accumulation of electron beam damage. Instead, measurements using annular dark field scanning transmission electron microscopy and electron energy loss spectroscopy demonstrate that the onset of measurable damage occurs when a critical dose rate is exceeded. The mechanism behind this phenomenon is that oxygen vacancies created by exposure to a 300keV electron beam are actively annihilated as the sample re-oxidizes in the microscope environment. As a result, only when the rate of vacancy creation exceeds the recovery rate will beam damage begin to accumulate. This observation suggests that dose-intensive experiments can be accomplished without disrupting the native structure of the sample when executed using dose rates below the appropriate threshold. Furthermore, the presence of an encapsulating carbonaceous layer inhibits processes that cause beam damage, markedly increasing the dose rate threshold for the accumulation of damage. Published by Elsevier B.V.

  5. Modeling electronic structure and spectroscopy in correlated materials and topological insulators

    Science.gov (United States)

    Wang, Yung Jui

    -V-VI 4. I will present the electronic structure, Fermi surface topology and the interlayer coupling strength of the iron-based superconductor Ca 10(Pt3As8)(Fe2As2) 5. In the study of iron-pnictide LaOFeAs and cuprate La2-x SrxCuO4, I will discuss the Fermi surface topology and the related orbital characters near the Fermi energy from the aspect of Compton profiles and electron momentum density. The Compton scattering related study also includes the effect of disorder and chemical bonding in liquid silicon. I will describe the extension of the Lindhard susceptibility calculation to multiple Brillouin zones and illustrate the zone dependent susceptibility of the electron doped cuprate Nd2-xCexCuO 4. I also extend this study to the time-resolved response function of solids in real space.

  6. Sensitive Dependence of Optimal Network Dynamics on Network Structure

    Directory of Open Access Journals (Sweden)

    Takashi Nishikawa

    2017-11-01

    Full Text Available The relation between network structure and dynamics is determinant for the behavior of complex systems in numerous domains. An important long-standing problem concerns the properties of the networks that optimize the dynamics with respect to a given performance measure. Here, we show that such optimization can lead to sensitive dependence of the dynamics on the structure of the network. Specifically, using diffusively coupled systems as examples, we demonstrate that the stability of a dynamical state can exhibit sensitivity to unweighted structural perturbations (i.e., link removals and node additions for undirected optimal networks and to weighted perturbations (i.e., small changes in link weights for directed optimal networks. As mechanisms underlying this sensitivity, we identify discontinuous transitions occurring in the complement of undirected optimal networks and the prevalence of eigenvector degeneracy in directed optimal networks. These findings establish a unified characterization of networks optimized for dynamical stability, which we illustrate using Turing instability in activator-inhibitor systems, synchronization in power-grid networks, network diffusion, and several other network processes. Our results suggest that the network structure of a complex system operating near an optimum can potentially be fine-tuned for a significantly enhanced stability compared to what one might expect from simple extrapolation. On the other hand, they also suggest constraints on how close to the optimum the system can be in practice. Finally, the results have potential implications for biophysical networks, which have evolved under the competing pressures of optimizing fitness while remaining robust against perturbations.

  7. Model for thickness dependence of radiation charging in MOS structures

    Science.gov (United States)

    Viswanathan, C. R.; Maserjian, J.

    1976-01-01

    The model considers charge buildup in MOS structures due to hole trapping in the oxide and the creation of sheet charge at the silicon interface. The contribution of hole trapping causes the flatband voltage to increase with thickness in a manner in which square and cube dependences are limiting cases. Experimental measurements on samples covering a 200 - 1000 A range of oxide thickness are consistent with the model, using independently obtained values of hole-trapping parameters. An important finding of our experimental results is that a negative interface charge contribution due to surface states created during irradiation compensates most of the positive charge in the oxide at flatband. The tendency of the surface states to 'track' the positive charge buildup in the oxide, for all thicknesses, applies both in creation during irradiation and in annihilation during annealing. An explanation is proposed based on the common defect origin of hole traps and potential surface states.

  8. Design and fabrication of a continuous wave electron accelerating structure

    International Nuclear Information System (INIS)

    Takahashi, Jiro

    1997-01-01

    The Physics Institute of Sao Paulo University, SP, Brazil is fabricating a 31 MeV cw racetrack microtron (RTM) designed for nuclear physics research. This is a two-stage microtron that includes a 1.93 MeV injector linac feeding a five-turn microtron booster. After 28 turns, the main microtron delivers a 31 MeV continuous electron beam. The objective of this work is the development and fabrication of an advanced, beta=l, cw accelerating structure for the main microtron. The accelerating structure will be a side-coupled structure (SCS). We have chosen this kind of cavity, because it presents good vacuum properties, allows operation at higher accelerating electric fields and has a shunt impedance better than 81 MQ/m, with a high coupling factor ( 3 - 5%). The engineering design is the Los Alamos one. There will be two tuning plungers placed at both ends of the accelerating structure. They automatically and quickly compensate for the variation in the resonance frequency caused by changes in the structure temperature. Our design represents an advanced accelerating structure with the optimum SCS properties coexisting with the plunger's good tuning properties. (author)

  9. Structural phase transition and electronic properties in samarium chalcogenides

    Energy Technology Data Exchange (ETDEWEB)

    Panwar, Y. S., E-mail: yspanwar2011@gmail.com [Department of Physics, Govt. New Science College Dewas-455001 (India); Aynyas, Mahendra [Department of Physics, C.S.A. Govt. P.G. College, Sehore, 466001 (India); Pataiya, J.; Sanyal, Sankar P. [Department of Physics, Barkatullah University, Bhopal, 462026 (India)

    2016-05-06

    The electronic structure and high pressure properties of samarium monochalcogenides SmS, SmSe and SmTe have been reported by using tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA). The total energy as a function of volume is evaluated. It is found that these monochalcogenides are stable in NaCl-type structure under ambient pressure. We predict a structural phase transition from NaCl-type (B{sub 1}-phase) structure to CsCl-type (B{sub 2}-type) structure for these compounds. Phase transition pressures were found to be 1.7, 4.4 and 6.6 GPa, for SmS, SmSe and SmTe respectively. Apart from this, the lattice parameter (a{sub 0}), bulk modulus (B{sub 0}), band structure (BS) and density of states (DOS) are calculated. From energy band diagram we observed that these compounds exhibit metallic character. The calculated values of equilibrium lattice parameter and phase transition pressure are in general good agreement with available data.

  10. Electronic structure of benzene adsorbed on Ni and Cu surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Weinelt, M.; Nilsson, A.; Wassdahl, N. [Uppsala Univ. (Sweden)] [and others

    1997-04-01

    Benzene has for a long time served as a prototype adsorption system of large molecules. It adsorbs with the molecular plane parallel to the surface. The bonding of benzene to a transition metal is typically viewed to involve the {pi} system. Benzene adsorbs weakly on Cu and strongly on Ni. It is interesting to study how the adsorption strength is reflected in the electronic structure of the adsorbate-substrate complex. The authors have used X-ray Emission (XE) and X-ray Absorption (XA) spectroscopies to selectively study the electronic states localized on the adsorbed benzene molecule. Using XES the occupied states can be studies and with XAS the unoccupied states. The authors have used beamline 8.0 and the Swedish endstation equipped with a grazing incidence x-ray spectrometer and a partial yield absorption detector. The resolution in the XES and XAS were 0.5 eV and 0.05 eV, respectively.

  11. Development and application of advanced methods for electronic structure calculations

    DEFF Research Database (Denmark)

    Schmidt, Per Simmendefeldt

    ground state energies, is used to calculate accurate adsorption energies for a wide range of reactions. The results are in good agreement with experimental values, where available. Additionally, a database consisting of 200 highly accurate adsorption energies is constructed to benchmark the accuracy......This thesis relates to improvements and applications of beyond-DFT methods for electronic structure calculations that are applied in computational material science. The improvements are of both technical and principal character. The well-known GW approximation is optimized for accurate calculations...... of electronic excitations in two-dimensional materials by exploiting exact limits of the screened Coulomb potential. This approach reduces the computational time by an order of magnitude, enabling large scale applications. The GW method is further improved by including so-called vertex corrections. This turns...

  12. Electronic structure of molecules using relativistic effective core potentials

    International Nuclear Information System (INIS)

    Hay, P.J.

    1981-01-01

    Starting with one-component Cowan-Griffin relativistic Hartree-Fock orbitals, which successfully incorporate the mass-velocity and Darwin terms present in more complicated wavefunctions such as Dirac-Hartree-Fock, one can derive relativistic effective core potentials (RECP's) to carry out molecular calculations. These potentials implicitly include the dominant relativistic terms for molecules while allowing one to use the traditional quantum chemical techniques for studying the electronic structure of molecules. The effects of spin-orbit coupling can then be included using orbitals from such calculations using an effective 1-electron, 1-center spin-orbit operator. Applications to molecular systems involving heavy atoms, show good agreement with available spectroscopic data on molecular geometries and excitation energies

  13. Microscopical Studies of Structural and Electronic Properties of Semiconductors

    CERN Multimedia

    2002-01-01

    The electronic and structural properties of point defects in semiconductors, e.g. radiation defects, impurities or passivating defects can excellently be studied by the hyperfine technique of Perturbed Angular Correlation (PAC). The serious limitation of this method, the small number of chemically different radioactive PAC probe atoms can be widely overcome by means of ISOLDE. Providing shortliving isotopes, which represent common dopants as well as suitable PAC probe atoms, the ISOLDE facility enables a much broader application of PAC to problems in semiconductor physics.\\\\ Using the probe atom $^{111m}$ Cd , the whole class of III-V compounds becomes accessible for PAC investigations. First successful experiments in GaAs, InP and GaP have been performed, concerning impurity complex formation and plasma induced defects. In Si and Ge, the electronic properties~-~especially their influence on acceptor-donor interaction~-~could be exemplarily st...

  14. Protonated serotonin: Geometry, electronic structures and photophysical properties

    Science.gov (United States)

    Omidyan, Reza; Amanollahi, Zohreh; Azimi, Gholamhassan

    2017-07-01

    The geometry and electronic structures of protonated serotonin have been investigated by the aim of MP2 and CC2 methods. The relative stabilities, transition energies and geometry of sixteen different protonated isomers of serotonin have been presented. It has been predicted that protonation does not exhibit essential alteration on the S1 ← S0 electronic transition energy of serotonin. Instead, more complicated photophysical nature in respect to its neutral analogue is suggested for protonated system owing to radiative and non-radiative deactivation pathways. In addition to hydrogen detachment (HD), hydrogen/proton transfer (H/PT) processes from ammonium to indole ring along the NH+⋯ π hydrogen bond have been predicted as the most important photophysical consequences of SERH+ at S1 excited state. The PT processes is suggested to be responsible for fluorescence of SERH+ while the HD driving coordinate is proposed for elucidation of its nonradiative deactivation mechanism.

  15. Stability, elastic properties, and electronic structure of germanane nanoribbons

    International Nuclear Information System (INIS)

    Dong, Shan; Chen, Chang-Qing

    2015-01-01

    The stability, elastic properties, and electronic structure of germanane nanoribbons (GeNRs) are studied from first-principles calculations. When using atomic H as the hydrogen source, a germanane monolayer spontaneously breaks into ribbons. GeNRs can be easily stretched due to their small in-plane stiffness, suggesting that it is feasible to modulate their properties by strain. All GeNRs show direct band gaps at the Γ point when external strain is zero, with the gap value decreasing with increasing ribbon width. When axial tensile strain is applied, the band gap decreases, and a direct-to-indirect gap transition occurs. The transition can be attributed to different deformation potentials of different states in the valence band. These results suggest potential applications of GeNRs in the fields of pressure sensors and tunable optical electronics. (paper)

  16. Orientation and strain modulated electronic structures in puckered arsenene nanoribbons

    Directory of Open Access Journals (Sweden)

    Z. Y. Zhang

    2015-06-01

    Full Text Available Orthorhombic arsenene was recently predicted as an indirect bandgap semiconductor. Here, we demonstrate that nanostructuring arsenene into nanoribbons successfully transform the bandgap to be direct. It is found that direct bandgaps hold for narrow armchair but wide zigzag nanoribbons, which is dominated by the competition between the in-plane and out-of-plane bondings. Moreover, straining the nanoribbons also induces a direct bandgap and simultaneously modulates effectively the transport property. The gap energy is largely enhanced by applying tensile strains to the armchair structures. In the zigzag ones, a tensile strain makes the effective mass of holes much higher while a compressive strain cause it much lower than that of electrons. Our results are crucial to understand and engineer the electronic properties of two dimensional materials beyond the planar ones like graphene.

  17. Electronic structure of a perfect BeO crystal

    International Nuclear Information System (INIS)

    Lobach, V.A.; Rubin, I.R.; Kruzhalov, A.V.; Sul'gin, B.V.; Ivanov, V.Yu.

    1987-01-01

    The BeO electronic structure is calculated by the crystal cluster method. The calculated value E g is in good agreement with the experiment. The valence band width is slightly underrated (2.3 eV). The calculated electron density distribution reveals considerable delocalization of oxygen 2p-functions in BeO, that is in good agreemet with the well-known results for cubic rare earth oxides. The calculated partial composition of the valence band ceiling and conduction band bottom suggests that a free and autolocalized exciton states can coexist in BeO. As a consequence, there can be two types of intrinsic luminescence with different Stokes shift

  18. Structural studies of glasses by transmission electron microscopy and electron diffraction

    International Nuclear Information System (INIS)

    Kashchieva, E.P.

    1997-01-01

    The purpose of this work is to present information about the applications of transmission electron microscopy (TEM) and electron diffraction (ED) for structural investigations of glasses. TEM investigations have been carried out on some binary and on a large number of ternary borate-telluride systems where glass-forming oxides, oxides of transitional elements and modified oxides of elements from I, II and III groups in the periodic table, are used as third component. The large experimental data given by TEM method allows the fine classification of the micro-heterogeneities. A special case of micro-heterogeneous structure with technological origin occurs near the boundary between the 2 immiscible liquids obtained at macro-phase separation. TEM was also used for the direct observation of the glass structure and we have studied the nano-scale structure of borate glasses obtained at slow and fast cooling of the melts. The ED possesses advantages for analysis of amorphous thin films or micro-pastilles and it is a very useful technique for study in materials containing simultaneously light and heavy elements. A comparison between the possibilities of the 3 diffraction techniques (X-ray diffraction, neutron diffraction and ED) is presented

  19. Quantum Monte Carlo for electronic structure: Recent developments and applications

    International Nuclear Information System (INIS)

    Rodriguez, M.M.S.; Lawrence Berkeley Lab., CA

    1995-04-01

    Quantum Monte Carlo (QMC) methods have been found to give excellent results when applied to chemical systems. The main goal of the present work is to use QMC to perform electronic structure calculations. In QMC, a Monte Carlo simulation is used to solve the Schroedinger equation, taking advantage of its analogy to a classical diffusion process with branching. In the present work the author focuses on how to extend the usefulness of QMC to more meaningful molecular systems. This study is aimed at questions concerning polyatomic and large atomic number systems. The accuracy of the solution obtained is determined by the accuracy of the trial wave function's nodal structure. Efforts in the group have given great emphasis to finding optimized wave functions for the QMC calculations. Little work had been done by systematically looking at a family of systems to see how the best wave functions evolve with system size. In this work the author presents a study of trial wave functions for C, CH, C 2 H and C 2 H 2 . The goal is to study how to build wave functions for larger systems by accumulating knowledge from the wave functions of its fragments as well as gaining some knowledge on the usefulness of multi-reference wave functions. In a MC calculation of a heavy atom, for reasonable time steps most moves for core electrons are rejected. For this reason true equilibration is rarely achieved. A method proposed by Batrouni and Reynolds modifies the way the simulation is performed without altering the final steady-state solution. It introduces an acceleration matrix chosen so that all coordinates (i.e., of core and valence electrons) propagate at comparable speeds. A study of the results obtained using their proposed matrix suggests that it may not be the optimum choice. In this work the author has found that the desired mixing of coordinates between core and valence electrons is not achieved when using this matrix. A bibliography of 175 references is included

  20. Toward a muon-specific electronic structure theory: effective electronic Hartree-Fock equations for muonic molecules.

    Science.gov (United States)

    Rayka, Milad; Goli, Mohammad; Shahbazian, Shant

    2018-02-07

    An effective set of Hartree-Fock (HF) equations are derived for electrons of muonic systems, i.e., molecules containing a positively charged muon, conceiving the muon as a quantum oscillator, which are completely equivalent to the usual two-component HF equations used to derive stationary states of the muonic molecules. In these effective equations, a non-Coulombic potential is added to the orthodox coulomb and exchange potential energy terms, which describes the interaction of the muon and the electrons effectively and is optimized during the self-consistent field cycles. While in the two-component HF equations a muon is treated as a quantum particle, in the effective HF equations it is absorbed into the effective potential and practically transformed into an effective potential field experienced by electrons. The explicit form of the effective potential depends on the nature of muon's vibrations and is derivable from the basis set used to expand the muonic spatial orbital. The resulting effective Hartree-Fock equations are implemented computationally and used successfully, as a proof of concept, in a series of muonic molecules containing all atoms from the second and third rows of the Periodic Table. To solve the algebraic version of the equations muon-specific Gaussian basis sets are designed for both muon and surrounding electrons and it is demonstrated that the optimized exponents are quite distinct from those derived for the hydrogen isotopes. The developed effective HF theory is quite general and in principle can be used for any muonic system while it is the starting point for a general effective electronic structure theory that incorporates various types of quantum correlations into the muonic systems beyond the HF equations.