Open AccessElectronic structure, elasticity, Debye temperature and anisotropy of cubic WO 3 from first-principles calculation
Author(s) -
Xing Liu,
Honglei Fan
Publication year - 2018
Publication title -
royal society open science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.84
H-Index - 51
ISSN - 2054-5703
DOI - 10.1098/rsos.171921
Subject(s) - debye model , castep , shear modulus , condensed matter physics , materials science , anisotropy , direct and indirect band gaps , band gap , electronic band structure , bulk modulus , electronic structure , poisson's ratio , debye , physics , poisson distribution , optics , composite material , statistics , mathematics
The electron structure, elastic constant, Debye temperature and anisotropy of elastic wave velocity for cubic WO 3 are studied using CASTEP based on density functional theory. The optimized structure is consistent with previous work and the band gap is obtained by computing the electronic structure; the top of the valence band is not at the same point as the bottom of the conduction band, which is an indirect band-gap oxide. Electronic properties are studied from the calculation of band structure, densities of states and charge densities. The bulk and shear moduli, Young's modulus, hardness and Poisson's ratio for WO 3 are studied by the elastic constants. We calculated acoustic wave velocities in different directions and estimated the Debye temperature from the acoustic velocity. The anisotropy of WO 3 was analysed from the point of view of a pure wave and quasi wave.