Improved self-energy correction method for accurate and efficient band structure calculation
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arXiv
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| Autori principali: | , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2017
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| _version_ | 1866910604623609856 |
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| author | Xue, Kan-Hao Yuan, Jun-Hui Fonseca, Leonardo R. C. Miao, Xiang-Shui |
| author_facet | Xue, Kan-Hao Yuan, Jun-Hui Fonseca, Leonardo R. C. Miao, Xiang-Shui |
| contents | The LDA-1/2 method for self-energy correction is a powerful tool for calculating accurate band structures of semiconductors, while keeping the computational load as low as standard LDA. Nevertheless, controversies remain regarding the arbitrariness of choice between (1/2)e and (1/4)e charge stripping from the atoms in group IV semiconductors, the incorrect direct band gap predicted for Ge, and inaccurate band structures for III-V semiconductors. Here we propose an improved method named shell-LDA-1/2 (shLDA-1/2 for short), which is based on a shell-like trimming function for the self-energy potential. With the new approach, we obtained accurate band structures for group IV, and for III-V and II-VI compound semiconductors. In particular, we reproduced the complete band structure of Ge in good agreement with experimental data. Moreover, we have defined clear rules for choosing when (1/2)e or (1/4)e charge ought to be stripped in covalent semiconductors, and for identifying materials for which shLDA-1/2 is expected to fail. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_1701_02650 |
| institution | arXiv |
| publishDate | 2017 |
| record_format | arxiv |
| spellingShingle | Improved self-energy correction method for accurate and efficient band structure calculation Xue, Kan-Hao Yuan, Jun-Hui Fonseca, Leonardo R. C. Miao, Xiang-Shui Computational Physics Materials Science The LDA-1/2 method for self-energy correction is a powerful tool for calculating accurate band structures of semiconductors, while keeping the computational load as low as standard LDA. Nevertheless, controversies remain regarding the arbitrariness of choice between (1/2)e and (1/4)e charge stripping from the atoms in group IV semiconductors, the incorrect direct band gap predicted for Ge, and inaccurate band structures for III-V semiconductors. Here we propose an improved method named shell-LDA-1/2 (shLDA-1/2 for short), which is based on a shell-like trimming function for the self-energy potential. With the new approach, we obtained accurate band structures for group IV, and for III-V and II-VI compound semiconductors. In particular, we reproduced the complete band structure of Ge in good agreement with experimental data. Moreover, we have defined clear rules for choosing when (1/2)e or (1/4)e charge ought to be stripped in covalent semiconductors, and for identifying materials for which shLDA-1/2 is expected to fail. |
| title | Improved self-energy correction method for accurate and efficient band structure calculation |
| topic | Computational Physics Materials Science |
| url | https://arxiv.org/abs/1701.02650 |