Electronic, elastic and optical properties of zircon GdVO4 investigated from experiments and LSDA + U

The electronic structure, mechanical properties and optical properties of zircon-type GdVO4 were investigated by both local-spin density approximation (LSDA) band theory with Hubbard term of U and experiments. The calculated equilibrium parameters are in good agreement with experimental results and other reports. The band gap of GdVO4 calculated is 2.77 eV. The Mulliken analysis shows Gd–O bonds exhibits more ionic than V–O bonds. The elastic constants, the aggregate elastic moduli (B, G, E), and the Poisson’s ratio have been investigated from both calculation and experiment and they are in accordance with each other. The optical properties are also calculated, which shows GdVO4 has high optical isotropy.

► This paper studied electronic, mechanical and optical properties of GdVO4 from experiments and LSDA + U. ► The electronic structure calculated by LSDA + U is analyzed in details. ► Mechanical properties measured from ultrasonic method keep in accord with the theoretical results. ► Zircon GdVO4 has high optical isotropy.