On the breakdown of the Born-Oppenheimer approximation in LiH and LiD
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arXiv
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| Format: | Preprint |
| Published: |
2023
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| _version_ | 1866908880460578816 |
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| author | Härkönen, Ville J. |
| author_facet | Härkönen, Ville J. |
| contents | We compute the ab-initio electron density beyond the strict Born-Oppenheimer approximation in crystalline LiH and LiD with density functional methods. By taking into account the quantum mechanical nature of the nuclei, an aspect absent in the strict Born-Oppenheimer approximation, we find significant corrections to electron density in the vicinity of nuclei equilibrium positions. We compare our results with earlier experimental findings that have suggested a breakdown of the Born-Oppenheimer approximation in these solids and obtain improved agreement between experiment and theory when quantum nuclear effects are included. A notable temperature dependence of electron density is found. The results indicate the existence of beyond strict Born-Oppenheimer effects in solids at normal pressures and suggest that such effects can be significant also in materials containing light elements other than hydrogen. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2312_07411 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | On the breakdown of the Born-Oppenheimer approximation in LiH and LiD Härkönen, Ville J. Materials Science Chemical Physics We compute the ab-initio electron density beyond the strict Born-Oppenheimer approximation in crystalline LiH and LiD with density functional methods. By taking into account the quantum mechanical nature of the nuclei, an aspect absent in the strict Born-Oppenheimer approximation, we find significant corrections to electron density in the vicinity of nuclei equilibrium positions. We compare our results with earlier experimental findings that have suggested a breakdown of the Born-Oppenheimer approximation in these solids and obtain improved agreement between experiment and theory when quantum nuclear effects are included. A notable temperature dependence of electron density is found. The results indicate the existence of beyond strict Born-Oppenheimer effects in solids at normal pressures and suggest that such effects can be significant also in materials containing light elements other than hydrogen. |
| title | On the breakdown of the Born-Oppenheimer approximation in LiH and LiD |
| topic | Materials Science Chemical Physics |
| url | https://arxiv.org/abs/2312.07411 |