Pressure-induced phase transition for ScVO4: A first-principles study

We theoretically investigated the structural stability and electronic properties of ScVO4 by the first-principles pseudopotential method. The tetragonal zircon-type and scheelite-type structures, LaTaO4-type structure of ScVO4 have been considered. The calculations indicate that the LaTaO4-type phase is not stable in the pressure 0-100 GPa, and the structural phase transformation from zircon to scheelite-type structure occurs at 5.4 GPa. The band structure shows that zircon-type structure at zero pressure and scheelite-type structure at transition pressure have direct gaps of 2.58 eV and 2.35 eV, respectively. The detailed volume changes during the phase transition were analyzed.