Physical properties of high-pressure scheelite YVO4 from density functional calculations

The electronic structure, mechanical properties, optical properties and thermodynamic properties of high pressure scheelite-type YVO4 are investigated using the pseudopotential plane wave method within the local density approximation (LDA) and generalized gradient approximation (GGA). The elastic constants Cij, the aggregate elastic moduli (B, G and E), the Poisson’s ratio and elastic anisotropy have been investigated. It is observed that there is a weak optical anisotropy, which results from its special crystal structure and electronic structure. Thermodynamic properties such as heat capacity and thermal expansion coefficient of YVO4 are discussed within 0–16 GPa and 0–1200 K using quasi-harmonic Debye model considering the phonon effects.

• This paper systematically studied physical properties of scheelite YVO4. • Scheelite YVO4 is mechanically stable and it is ductile for B/G > 1.75 and v > 0.26. • The anisotropy index AU for scheelite YVO4 is 0.375, so it is slightly anisotropic.