Meta-GGA dielectric-dependent and range-separated screened hybrid functional for reliable prediction of material properties
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arXiv
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| Autores principales: | , , , , |
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| Formato: | Preprint |
| Publicado: |
2025
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| _version_ | 1866929732275142656 |
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| author | Jana, Subrata Bhattacharjee, Abhishek Mahakal, Suman Smiga, Szymon Samal, Prasanjit |
| author_facet | Jana, Subrata Bhattacharjee, Abhishek Mahakal, Suman Smiga, Szymon Samal, Prasanjit |
| contents | We propose a range-separated hybrid exchange-correlation functional to calculate solid-state material properties. The functional mixes Hartree-Fock exchange with the semilocal exchange of the meta-generalized gradient approximation (meta-GGA) and the fraction of Hartree-Fock exchange is determined from the dielectric function. First-principles calculations and comparison with other meta-GGA approximations show that the functional leads to reasonably good performance for the band gap and optical properties. We also show that the present functional also successfully resolves the well-known ``band gap problem'' of narrow gap Cu-based semiconductors, such as Cu3SbSe4 and Cu3AsSe4, where, in general, a considerably large band inversion energy leads to a ``false'' negative or metallic band gap for all other methods. Furthermore, reasonable accuracy for the occupied d-bands and transition energies is also obtained for bulk solids. Thus, overall, our results demonstrate the predictive power of range-separated meta-GGA hybrid functionals for quantum materials simulations. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2502_18616 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Meta-GGA dielectric-dependent and range-separated screened hybrid functional for reliable prediction of material properties Jana, Subrata Bhattacharjee, Abhishek Mahakal, Suman Smiga, Szymon Samal, Prasanjit Materials Science Computational Physics We propose a range-separated hybrid exchange-correlation functional to calculate solid-state material properties. The functional mixes Hartree-Fock exchange with the semilocal exchange of the meta-generalized gradient approximation (meta-GGA) and the fraction of Hartree-Fock exchange is determined from the dielectric function. First-principles calculations and comparison with other meta-GGA approximations show that the functional leads to reasonably good performance for the band gap and optical properties. We also show that the present functional also successfully resolves the well-known ``band gap problem'' of narrow gap Cu-based semiconductors, such as Cu3SbSe4 and Cu3AsSe4, where, in general, a considerably large band inversion energy leads to a ``false'' negative or metallic band gap for all other methods. Furthermore, reasonable accuracy for the occupied d-bands and transition energies is also obtained for bulk solids. Thus, overall, our results demonstrate the predictive power of range-separated meta-GGA hybrid functionals for quantum materials simulations. |
| title | Meta-GGA dielectric-dependent and range-separated screened hybrid functional for reliable prediction of material properties |
| topic | Materials Science Computational Physics |
| url | https://arxiv.org/abs/2502.18616 |