Structural and Electronic Properties of Ta2O5 with One Formula Unit
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arXiv
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| Autores principales: | , , |
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| Formato: | Preprint |
| Publicado: |
2025
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| _version_ | 1866913693290201088 |
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| author | Tong, Yangwu Tang, Huimin Yang, Yong |
| author_facet | Tong, Yangwu Tang, Huimin Yang, Yong |
| contents | Based on particle swarm optimization (PSO) algorithm and density functional theory (DFT) calculations, we identify a stable triclinic crystal structure of Ta2O5 (named as γ1-Ta2O5) at atmospheric pressure whose unit cell contains one formula unit (Z=1). Comparison with the Z=1 Ta2O5 structures from the Materials Project [APL Mater. 1, 011002 (2013)] reveals that γ1-Ta2O5 is energetically the most stable among the Z=1 Ta2O5 phases, and is the second most stable among all the Ta2O5 phases. Characterization of γ1-Ta2O5 is carried out by analyzing the X-ray powder diffraction patterns, the elastic, vibrational, thermal and electronic properties. The electronic structures of γ1-Ta2O5 are calculated using standard DFT as well as many-body perturbation theory within the GW approximation. The results indicate that γ1-Ta2O5 is a wide band gap semiconductor with an indirect gap of ~ 3.361 eV. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2502_11761 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Structural and Electronic Properties of Ta2O5 with One Formula Unit Tong, Yangwu Tang, Huimin Yang, Yong Materials Science Based on particle swarm optimization (PSO) algorithm and density functional theory (DFT) calculations, we identify a stable triclinic crystal structure of Ta2O5 (named as γ1-Ta2O5) at atmospheric pressure whose unit cell contains one formula unit (Z=1). Comparison with the Z=1 Ta2O5 structures from the Materials Project [APL Mater. 1, 011002 (2013)] reveals that γ1-Ta2O5 is energetically the most stable among the Z=1 Ta2O5 phases, and is the second most stable among all the Ta2O5 phases. Characterization of γ1-Ta2O5 is carried out by analyzing the X-ray powder diffraction patterns, the elastic, vibrational, thermal and electronic properties. The electronic structures of γ1-Ta2O5 are calculated using standard DFT as well as many-body perturbation theory within the GW approximation. The results indicate that γ1-Ta2O5 is a wide band gap semiconductor with an indirect gap of ~ 3.361 eV. |
| title | Structural and Electronic Properties of Ta2O5 with One Formula Unit |
| topic | Materials Science |
| url | https://arxiv.org/abs/2502.11761 |