Ab initio study of pressure-induced phase transition, band gaps and X-ray photoemission valence band spectra of YVO${}_4$

Abstract

High-pressure induced structural transition from zircon-type phase into scheelite-type phase in YVO${}_4$ is studied using ab initio calculations. Several structures with compressed volumes are evaluated, where for every considered volume the c/a ratio and atomic positions are optimised. The transition pressure and transition volume change are calculated. The reports on YVO${}_4$ electronic structure and electronic band gap behaviour are followed by results of X-Ray photoemission spectra XPS calculations. Most of our theoretical predictions are compared with experimental results taken from literature.