The possible crystal structure and band structure of the hexagonal B(C_xN_(1-x))compound were studied by first principles calculations, the B(C_xN_(1-x)) crystalmay show metallicity.
The crystal band structure and cluster's electronic structure of α-NaN3, β-NaN3 and AgN3 have been investigated by using the EHCO and DV-Xα methods, re spectively.
It was discovered from the surface photovoltage spectroscopy that the long-distance ordered crystal structure and the integrated energy band structure are gradually formed in the internal of the particles with the increase of particle diameter.
All aspects of the azides such as their molecular structure, valence bond, ionic polarization, energy band structure, lattice energy and thenmal decompostion were demonstrated and quite clear on their structure characteristics by the theories of structure chemistry, quantum chemistry, hybrid orbital and molecular orbit.
It was discovered from the surface photovoltage spectroscopy that the long-distance ordered crystal structure and the integrated energy band structure are gradually formed in the internal of the particles with the increase of particle diameter.
All aspects of the azides such as their molecular structure, valence bond, ionic polarization, energy band structure, lattice energy and thenmal decompostion were demonstrated and quite clear on their structure characteristics by the theories of structure chemistry, quantum chemistry, hybrid orbital and molecular orbit.
About the analysis of the photonic band structures following works have been carried out. Firstly, the PBG characters of 3D photonic crystals with different structures, including opal, dielectric-colloids composites (DCC), inverse opal(IO), simple diamond(SD) and woodpile, have been analysed by plane wave expansion method.
LiAl is an important anode material for lithium batteries. Based on the plane_wave method and first_principles pseudopotentials, the electronic and geometric properties of LiAl have been studied. The cohesive energies versus volumes of unit cell, energy band structures, electronic density of states and charge density distributions of LiAl under some important structures are presented.
The possible crystal structure and band structure of the hexagonal B(C_xN_(1-x))compound were studied by first principles calculations, the B(C_xN_(1-x)) crystalmay show metallicity.
The crystal band structure and cluster's electronic structure of α-NaN3, β-NaN3 and AgN3 have been investigated by using the EHCO and DV-Xα methods, re spectively.
It was discovered from the surface photovoltage spectroscopy that the long-distance ordered crystal structure and the integrated energy band structure are gradually formed in the internal of the particles with the increase of particle diameter.
All aspects of the azides such as their molecular structure, valence bond, ionic polarization, energy band structure, lattice energy and thenmal decompostion were demonstrated and quite clear on their structure characteristics by the theories of structure chemistry, quantum chemistry, hybrid orbital and molecular orbit.
The principle of operation of a semiconductor gas sensor of resistive type is considered, and main band structure parameters sensitive to the gas phase composition are determined.
Depending on the wave intensity and polarization, such a band structure describes both bound particle-wave states (capture) and states in the continuous spectrum.
The results of experimental investigations and computer modeling of the magneto-oscillations of the capacitance of surface layers with a two-dimensional gas in the narrow-gap semiconductor HgCdTe with direct and inverted band structure are compared.
A model of the energy band structure of iron borate (FeBO3) is proposed that combines a one-electron description of the sp states of boron and oxygen with a many-electron description of the d states of iron.
The electron structure of ZrO2 is experimentally determined using X-ray and UV photoelectron spectroscopy, and the electron energy band structure is theoretically calculated using electron density functional method.
This is explained, first, by special features of the energy band structure and, second, by the form of the energy dependence of the density of states in the conduction band of LiF crystals.
It has been shown that superlattices of the (n, 0) zigzag type with linearly arranged pairs of H atoms have band structures similar to the spectra of (n, 0) carbon nanotubes.
Earlier, we found the energies of formation and the electron band structures of the fullerene molecule C60 and its methylated and hydrogenated chemical derivatives with saturated r6 bonds of the type C60(CH3-r6-H)n with n from 1 to 6.
Stucture of Buckytubes was described by considering them to be formed by rolling up a graphite sheet. Under the tight-binding approximation scheme, the boundary condition is an important factor to determine the electronic properties of various Buckytubes. The empirical linear combination of atomic orbitals (LCAO) method was used to study their band structure and density of states (DOS). Our results show that their properties not only differ from graphite but also vary according to the diameter and the helic...
Abstract In this paper we reported three dimensional EHMO crystal orbital calculations of the bandStructures of crystalline K_2RbC_(60) and KRb_2C_(60). Our calculation results include the variousprojected density of states, net charges for atoms and orbitals, crystal orbital vectors, and overlap populations. Most of these have not yet been reported by other reporters. All these resultscould explain the conductivity and superconductivity of K_2RbC_(60), KRb_2C_(60) and are in goodagreement with experiment r...
The ultrafine LaFeO3 with particle size of 12- 75nm was prepared by sol-gel method. In the process of gel to ultrafine powder, the weight loss reached 90%. The lowest forming temperature of single phase crystalline LaFeO3 ultrafine powder was observed at 600℃. It was found that the diameter of the ultrafine powder increases significantly with increasing firing temperature. It was discovered from the surface photovoltage spectroscopy that the long-distance ordered crystal structure and the integrated energy ...
能带结构
band structure 
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