First-principles study of structural and electronic properties of multiferroic oxide Mn3TeO6 under high pressure
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arXiv
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| Autori principali: | , , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2024
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| _version_ | 1866911963737489408 |
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| author | Pan, Xiao-Long Wang, Hao Liu, Lei Chen, Xiang-Rong Geng, Hua Y. |
| author_facet | Pan, Xiao-Long Wang, Hao Liu, Lei Chen, Xiang-Rong Geng, Hua Y. |
| contents | Mn3TeO6 (MTO) has been experimentally found to adopt a P21/n structure under high pressure, which exhibits a significantly smaller band gap compared to the atmospheric R-3 phase. In this study, we systematically investigate the magnetism, structural phase transition and electronic properties of MTO under high pressure through first-principles calculations. Both R-3 and P21/n phases of MTO are antiferromagnetic at zero temperature. The R-3 phase transforms to the P21/n phase at 7.58 GPa, accompanied by a considerable volume collapse of about 6.47%. Employing the accurate method that combines DFT+U and G0W0, the calculated band gap of R-3 phase at zero pressure is very close to the experimental values, while that of the P21/n phase is significantly overestimated. The main reason for this difference is that the experimental study incorrectly used the Kubelka-Munk plot for the indirect band gap to obtain the band gap of the P21/n phase instead of the Kubelka-Munk plot for the direct band gap. Furthermore, our study reveals that the transition from the R-3 phase to the P21/n phase is accompanied by a slight reduction in the band gap. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2407_15150 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | First-principles study of structural and electronic properties of multiferroic oxide Mn3TeO6 under high pressure Pan, Xiao-Long Wang, Hao Liu, Lei Chen, Xiang-Rong Geng, Hua Y. Materials Science Other Condensed Matter Applied Physics Computational Physics Mn3TeO6 (MTO) has been experimentally found to adopt a P21/n structure under high pressure, which exhibits a significantly smaller band gap compared to the atmospheric R-3 phase. In this study, we systematically investigate the magnetism, structural phase transition and electronic properties of MTO under high pressure through first-principles calculations. Both R-3 and P21/n phases of MTO are antiferromagnetic at zero temperature. The R-3 phase transforms to the P21/n phase at 7.58 GPa, accompanied by a considerable volume collapse of about 6.47%. Employing the accurate method that combines DFT+U and G0W0, the calculated band gap of R-3 phase at zero pressure is very close to the experimental values, while that of the P21/n phase is significantly overestimated. The main reason for this difference is that the experimental study incorrectly used the Kubelka-Munk plot for the indirect band gap to obtain the band gap of the P21/n phase instead of the Kubelka-Munk plot for the direct band gap. Furthermore, our study reveals that the transition from the R-3 phase to the P21/n phase is accompanied by a slight reduction in the band gap. |
| title | First-principles study of structural and electronic properties of multiferroic oxide Mn3TeO6 under high pressure |
| topic | Materials Science Other Condensed Matter Applied Physics Computational Physics |
| url | https://arxiv.org/abs/2407.15150 |