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We have investigated the structural properties and electronic properties of the zircon-type and the scheelite-type YVO 4  using first-principles method and by considering Engel-Vosko exchange correlation energy functional. The calculated lattice parameters and the atomic positions of the zircon-type YVO 4  are in good agreement with the experiment. We also found from this study that YVO 4  is stable in the zircon-type, and the calculated phase transition pressure from the zircon-type structure to the scheelite-type structure is about 5.92 GPa, which compares well with the experimental value of 7.5 GPa. From the density of states and band structures, the linearized augmented plane wave (LAPW) calculations indicate that the minimum band gap of YVO 4  is located at the  Γ  point at the center of the Brillouin zone, for both phases. The calculated band gaps are 3.2 eV and 2.8 eV for the zircon-type phase and the scheelite-type phase, respectively.

The effect of pressure on the structural and electronic properties of yttrium orthovanadate YVO 4 compound: total-energy calculations