The reliability of hybrid functionals for accurate fundamental and optical gap prediction of bulk solids and surfaces
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arXiv
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| Format: | Preprint |
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2025
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| author | Sagredo, Francisca Camarasa-Gómez, María Ricci, Francesco Champagne, Aurélie Kronik, Leeor Neaton, Jeffrey B. |
| author_facet | Sagredo, Francisca Camarasa-Gómez, María Ricci, Francesco Champagne, Aurélie Kronik, Leeor Neaton, Jeffrey B. |
| contents | Hybrid functionals have been considered insufficiently reliable for the prediction of band gaps in solids and surfaces. We revisit this issue with a new generation of optimally-tuned range-separated hybrid functionals, focusing on the reconstructed Si(111)-(2x1) and Ge(111)-(2x1) surfaces. We show that certain hybrid functionals can accurately predict the surface-state and bulk fundamental and optical gaps, as well as projected band structures of these surfaces, by combining ground-state and time-dependent density functional theory. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2503_10962 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | The reliability of hybrid functionals for accurate fundamental and optical gap prediction of bulk solids and surfaces Sagredo, Francisca Camarasa-Gómez, María Ricci, Francesco Champagne, Aurélie Kronik, Leeor Neaton, Jeffrey B. Materials Science Chemical Physics Hybrid functionals have been considered insufficiently reliable for the prediction of band gaps in solids and surfaces. We revisit this issue with a new generation of optimally-tuned range-separated hybrid functionals, focusing on the reconstructed Si(111)-(2x1) and Ge(111)-(2x1) surfaces. We show that certain hybrid functionals can accurately predict the surface-state and bulk fundamental and optical gaps, as well as projected band structures of these surfaces, by combining ground-state and time-dependent density functional theory. |
| title | The reliability of hybrid functionals for accurate fundamental and optical gap prediction of bulk solids and surfaces |
| topic | Materials Science Chemical Physics |
| url | https://arxiv.org/abs/2503.10962 |