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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/2507.14514 |
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| _version_ | 1866915400810233856 |
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| author | Gong, Yan Tang, HuiMin Yang, Yong Kawazoe, Yoshiyuki |
| author_facet | Gong, Yan Tang, HuiMin Yang, Yong Kawazoe, Yoshiyuki |
| contents | A potential orthorhombic phase of Ta$_2$O$_5$, designated as Y-Ta$_2$O$_5$, is predicted under high-pressure conditions through density functional theory (DFT) calculations combined with structural search algorithms. This phase, consisting of four formula units per unit cell ($Z = 4$), exhibits the highest known Ta-O coordination numbers. Y-Ta$_2$O$_5$ is found to be the most energetically favorable form of Ta$_2$O$_5$ in the pressure range of approximately 70 GPa to at least 200 GPa. Both standard DFT-GGA and higher-accuracy GW calculations reveal that Y-Ta$_2$O$_5$ is a wide bandgap semiconductor with a direct bandgap. Additionally, nuclear quantum effects (NQEs) introduce nontrivial corrections to external pressure at fixed volumes, underscoring their significance in high-pressure phase stability analyses. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2507_14514 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Possible Orthorhombic Phase of Ta$_2$O$_5$ under High Pressures Gong, Yan Tang, HuiMin Yang, Yong Kawazoe, Yoshiyuki Materials Science A potential orthorhombic phase of Ta$_2$O$_5$, designated as Y-Ta$_2$O$_5$, is predicted under high-pressure conditions through density functional theory (DFT) calculations combined with structural search algorithms. This phase, consisting of four formula units per unit cell ($Z = 4$), exhibits the highest known Ta-O coordination numbers. Y-Ta$_2$O$_5$ is found to be the most energetically favorable form of Ta$_2$O$_5$ in the pressure range of approximately 70 GPa to at least 200 GPa. Both standard DFT-GGA and higher-accuracy GW calculations reveal that Y-Ta$_2$O$_5$ is a wide bandgap semiconductor with a direct bandgap. Additionally, nuclear quantum effects (NQEs) introduce nontrivial corrections to external pressure at fixed volumes, underscoring their significance in high-pressure phase stability analyses. |
| title | Possible Orthorhombic Phase of Ta$_2$O$_5$ under High Pressures |
| topic | Materials Science |
| url | https://arxiv.org/abs/2507.14514 |