Abstract
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.
Funder
National Natural Science Foundation
111 Program
National Defense Science Foundation
Xi'an Science and Technology Foundation, the Shaanxi Provincial Science Foundation and NPU Gaofeng
Cited by
34 articles.
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