نتایج جستجو برای: band theory
تعداد نتایج: 905784 فیلتر نتایج به سال:
In this study, a full-potential density functional theory was used to investigate the effects of Ti substitution by different cations. In both rutile and anatase, Ti atom was replaced by Ce, Au, Sn, Ag, Mo, Nb, Zr, and Y. Phase stability, electronic structure and formation energy of oxygen vacancy were compared for rutile and anatase. The results indicated that substitution of Ce and Zr increas...
The stable configurations, electronic structure and magnetic properties of B16N16, B8C24, Al and P inserted (BC3)8 was studied by performing density functional theory (DFT) calculations of the NMR parameters. The results indicate that B8C24 has semiconductivity property and be effectively modified by inserti...
The hyperfine interactions at the uranium site in the antiferromagnetic USb2 compound were calculated within the density functional theory (DFT) employing the augmented plane wave plus local orbital (APW+lo) method. We investigated the dependence of the nuclear quadruple interactions on the magnetic structure in USb2 compound. The investigation were performed applying the so called “band corr...
With the aim of exploring the electronic and optical properties of some interesting conductive copolymers in view of potential applications, a regular oligomer systems made of aniline and three reference heterocyclic compounds (pyrrole, thiophene and furan) are studied using density functional theory (DFT) and time dependent density functional theory (TDDFT) calculations at B3LYP/6-31+G(d,p) le...
Wheel-rail interaction has always been one of the issues in the railway industry. In this paper, the effect of Hertzian and non-Hertzian contact theories on the wheel wear due to the rail inclination was investigated. by using the UM software. According to the results, longer contact areas are obtained in non- Hertzian contact theory compared to Hertzian contact theory. In non-Hertzian contact...
abstract the influence of cation?? and anion?? interactions on the strength and nature of n…h hydrogen bond has been investigated by quantum chemical calculations in s-triazine…3hf complex. ab initio calculations were performed at mp2/6-311++g(d,p) level of theory. the natural bond orbital (nbo) analysis and the bader’s quantum theory of atoms in molecules (aim) were also used to elucidate t...
We present a novel model to describe conduction band of GaNxAs1−x (GaNAs). As well known, GaNAs shows exotic behavior such as large band gap bowing. Although there are various models to describe the conduction band of GaNAs, origin of the band gap bowing is still under debate. On the basis of perturbation theory, we show that the behavior of conduction band is mainly arising from intervalley mi...
It is well established that the superconductivity in the recently discovered superconducting compound MgB2 resides in the quasi-two-dimensional band (sigma band) and three-dimensional band (pi band). We demonstrate that, due to such band structure, the anisotropic Ginzburg-Landau theory practically does not have a region of applicability, because gradient expansion in the c direction breaks dow...
Bulk and surface sensitive x-ray spectroscopic techniques are applied in tandem to show that the valence band edge for In2O3 is found significantly closer to the bottom of the conduction band than expected on the basis of the widely quoted bulk band gap of 3.75 eV. First-principles theory shows that the upper valence bands of In2O3 exhibit a small dispersion and the conduction band minimum is p...
Scanning tunneling microscopy and spectroscopy are used to study InGaP/GaAs heterojunctions with InGaAs-like interfaces. Band offsets are probed using conductance spectra, with tip-induced band bending accounted for using 3-dimensional electrostatic potential simulations together with a planar computation of the tunnel current. Curve fitting of theory to experiment is performed. Using an InGaP ...
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