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| Main Authors: | , , , , , , |
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| Format: | Preprint |
| Published: |
2025
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2503.15051 |
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| _version_ | 1866908275076759552 |
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| author | Werwiński, M. Kaczkowski, J. Leśniak, P. Malinowski, W. L. Szajek, A. Szczeszak, A. Lis, S. |
| author_facet | Werwiński, M. Kaczkowski, J. Leśniak, P. Malinowski, W. L. Szajek, A. Szczeszak, A. Lis, S. |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2503_15051 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Ab initio study of pressure-induced phase transition, band gaps and X-ray photoemission valence band spectra of YVO$_4$ Werwiński, M. Kaczkowski, J. Leśniak, P. Malinowski, W. L. Szajek, A. Szczeszak, A. Lis, S. Materials Science Applied Physics Computational Physics 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. |
| title | Ab initio study of pressure-induced phase transition, band gaps and X-ray photoemission valence band spectra of YVO$_4$ |
| topic | Materials Science Applied Physics Computational Physics |
| url | https://arxiv.org/abs/2503.15051 |