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arXiv · 2503.15051

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

M. Werwiński·J. Kaczkowski·P. Leśniak·W. L. Malinowski·A. Szajek·A. Szczeszak·S. Lis
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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.

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M. Werwiński, J. Kaczkowski, P. Leśniak, W. L. Malinowski, A. Szajek, A. Szczeszak, S. Lis. 2025-03-19. Ab initio study of pressure-induced phase transition, band gaps and X-ray photoemission valence band spectra of YVO$_4$. https://doi.org/10.1016/j.commatsci.2016.01.038

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