Topic
Electronic band structure
About: Electronic band structure is a research topic. Over the lifetime, 25997 publications have been published within this topic receiving 669557 citations. The topic is also known as: band structure.
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TL;DR: In this article , the structural properties of Co2FeZ (Z = Al, Si, Ga) (CFZ) alloys were studied using the approximation method GGA-PBE based on the method of plane waves increased by linear waves at full potential using the theory of functional density in both the Hg2CuTi and Cu2MnAl-type structures.
Abstract: To study the structural properties of Co2FeZ (Z = Al, Si, Ga) (CFZ) alloys, we will use the approximation method GGA-PBE based on the method of plane waves increased by linear waves at full potential using the theory of functional density in both the Hg2CuTi and Cu2MnAl-type structures. From the most stable state we determine the other properties such as the magnetic, elastic and thermoelectric properties. The band structure calculation reveals indirect band gap in spin down channel and zero band gap in spin up channel of valence and conduction bands confirming the spin gapless semiconducting nature of these compounds. Calculated Seebeck coefficient in spin up and spin down channel reveals that the CFZ behaves as both n and p type thermoelectric materials with better output efficiency. The transport properties of these materials are discussed on the basis of Seebeck coefficient, electrical conductivity coefficient, thermal conductivity and figure-of-merit coefficient. By analyzing the nature of the bonding between the different atoms that form CFZ that each of them has a strong covalent character.
14 citations
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TL;DR: In this article, the authors used the self-consistent screened Korringa-Kohn-Rostocker method to obtain the electronic structure of the Shockley-type surface states.
Abstract: The electronic structure of the $\mathrm{Cu}(332)$ and $\mathrm{Cu}(221)$ surfaces is obtained by the self-consistent screened Korringa-Kohn-Rostocker method. Angle-resolved photoemission spectroscopy (ARPES) spectra for the Shockley-type surface states at binding energies $\ensuremath{\leqslant}0.5\phantom{\rule{0.3em}{0ex}}\mathrm{eV}$ are calculated within the one-step formalism and found to be in good agreement with experimental data. There is a parabolic band, asymmetrically displaced to the boundary of the surface Brillouin zone. We show that the asymmetry occurs only in the ARPES spectra, whereas the underlying surface band structure is symmetric and explain the asymmetry of the ARPES spectra by analyzing the surface state wave function.
14 citations
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01 Jan 1974TL;DR: In this paper, the fundamental problems of the electronic band structure and the lattice vibration spectrum of particles having only 102 to 104 atoms are still in the beginning theoretical stages and various anomalies should occur if the mean electronic level spacing exceeds thermal or photon or magnetic excitations.
Abstract: Changes in several solid state properties are expected when moving from the bulk crystal to small particles. The fundamental problems of the electronic band structure and the lattice vibration spectrum of particles having only 102 to 104 atoms are still in the beginning theoretical stages. Various anomalies should occur if the mean electronic level spacing exceeds thermal or photon or magnetic excitations. The recent widespread interest on surface excitations (surface phonons and plasmons) in small particles arises from the possibilities of observing the effects with infrared absorption and Raman and neutron scattering.
14 citations
01 Jan 2005
TL;DR: In this paper, the Schrodinger and Poisson equations have been solved to calculate the density-of-state distribution at the surface of a hydrogen terminated diamond with an adsorbate layer in the valence band.
Abstract: Hydrogen-terminated diamond films with Au and Al contacts have been investigated by contact potential difference measurements (CPD), CV-, IVand Hall-effect experiments, and theoretical calculations in which the Schrodinger and Poisson equations have been solved to calculate the density-of-state (DOS) distribution at the surface of a hydrogen terminated diamond. From CPD experiments, we detect the Fermi energy of H-terminated diamond covered with an adsorbate layer in the valence band. The layer shows no contact potential difference to Au. For Al, a CPD of +588 V is detected, which indicates that the work function of Al is about 590 meV smaller than that of Au. Numerical calculations have been performed to elucidate the electronic band structure for hole sheet-carrier densities in the range of 1010 to 1013 cm–2. These calculations reveal a 2D-DOS, with Fermi energies at about 240 to 880 meV below the valence-band maximum. The Schottky contact properties of Al are discussed on the basis of in-plane contact properties. Finally, temperature dependent variations of hole mobilities are discussed, revealing ion-induced scattering as the dominant scattering process at low temperatures; at higher temperatures, phonon scattering limits propagation. Based on the transfer doping model, the ionized impurities are located in the Helmholtz layer of the adsorbate film that covers the H-terminated diamond.
14 citations
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TL;DR: In this paper, a modified tube and higher-dimensional systems for which they calculate the electronic band structure using a simple tight-binding model were constructed. And they elucidate new features of the energy band resulting from such constructions.
Abstract: Nanotubes can be easily modified by introducing pentagons and heptagons into the hexagonal network. We construct a modified tube and higher-dimensional systems, for which we calculate the electronic band structure using a simple tight-binding model. We elucidate new features of the energy band resulting from such constructions.
14 citations