Ab initio electronic conductivity of Fe-bearing post-perovskite
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arXiv
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| Auteurs principaux: | , , , , , , , |
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| Format: | Preprint |
| Publié: |
2026
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| _version_ | 1866910034822168576 |
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| author | Peng, Yihang Zhang, Yupei Zhang, Shuai Luo, Chenxing Zheng, Donghao Naveas, Nelson Wu, Xifan Deng, Jie |
| author_facet | Peng, Yihang Zhang, Yupei Zhang, Shuai Luo, Chenxing Zheng, Donghao Naveas, Nelson Wu, Xifan Deng, Jie |
| contents | The electrical conductivity of high-pressure silicates profoundly influences the interior dynamics of rocky planets. Employing the Kubo-Greenwood formalism, we perform ab initio calculations of electronic conductivity in Fe-bearing post-perovskite under super-Earth mantle conditions, up to 4000 K and 500 GPa. Electronic structures are obtained via many-body perturbation theory, incorporating dynamical screening and correlations among localized Fe-3d orbitals. In contrast to (Fe,Mg)O, for which metallization has been reported at comparable conditions, our results indicate that post-perovskite with Earth-like Fe contents is unlikely to metallize in super-Earth mantles via band-gap closure, yielding negligible low-frequency conductivity. Any substantial conductivity would require non-electronic mechanisms, such as thermally activated small-polaron hopping, which fall beyond the scope of band conduction. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2602_23634 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Ab initio electronic conductivity of Fe-bearing post-perovskite Peng, Yihang Zhang, Yupei Zhang, Shuai Luo, Chenxing Zheng, Donghao Naveas, Nelson Wu, Xifan Deng, Jie Materials Science The electrical conductivity of high-pressure silicates profoundly influences the interior dynamics of rocky planets. Employing the Kubo-Greenwood formalism, we perform ab initio calculations of electronic conductivity in Fe-bearing post-perovskite under super-Earth mantle conditions, up to 4000 K and 500 GPa. Electronic structures are obtained via many-body perturbation theory, incorporating dynamical screening and correlations among localized Fe-3d orbitals. In contrast to (Fe,Mg)O, for which metallization has been reported at comparable conditions, our results indicate that post-perovskite with Earth-like Fe contents is unlikely to metallize in super-Earth mantles via band-gap closure, yielding negligible low-frequency conductivity. Any substantial conductivity would require non-electronic mechanisms, such as thermally activated small-polaron hopping, which fall beyond the scope of band conduction. |
| title | Ab initio electronic conductivity of Fe-bearing post-perovskite |
| topic | Materials Science |
| url | https://arxiv.org/abs/2602.23634 |