Theoretical investigations of the physical properties of zircon-type YVO4

The crystal structure, electronic properties, elastic properties, hardness and thermodynamic properties of the laser host material zircon-type YVO4 are studied using the pseudopotential plane wave method within the local density approximation (LDA) and generalized gradient approximation (GGA). The calculated ground state values such as lattice parameter, bulk modulus and its pressure derivative, the band structure and densities of states were in favorable agreement with previous works and the existed experimental data. The elastic constants Cij, the aggregate elastic moduli (B, G, E), Poissonʹs ratio and elastic anisotropy have been investigated. In YVO4, V–O bonds with shorter bond length and larger Mulliken population make great contribution to hardness than Y–O bonds. Using quasi-harmonic Debye model considering the phonon effects, bulk modulus, heat capacity and thermal expansion coefficient of YVO4 are calculated within a range of 0–6 GPa and 0–1200 K.