Optical absorption spectra of metal oxides from time-dependent density functional theory and many-body perturbation theory based on optimally-tuned hybrid functionals
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arXiv
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| Autores principales: | , , , , , , , , |
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| Formato: | Preprint |
| Publicado: |
2023
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| _version_ | 1866909231335079936 |
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| author | Ohad, Guy Gant, Stephen E. Wing, Dahvyd Haber, Jonah B. Camarasa-Gómez, María Sagredo, Francisca Filip, Marina R. Neaton, Jeffrey B. Kronik, Leeor |
| author_facet | Ohad, Guy Gant, Stephen E. Wing, Dahvyd Haber, Jonah B. Camarasa-Gómez, María Sagredo, Francisca Filip, Marina R. Neaton, Jeffrey B. Kronik, Leeor |
| contents | Using both time-dependent density functional theory (TDDFT) and the ``single-shot" $GW$ plus Bethe-Salpeter equation ($GW$-BSE) approach, we compute optical band gaps and optical absorption spectra from first principles for eight common binary and ternary closed-shell metal oxides (MgO, Al$_2$O$_3$, CaO, TiO$_2$, Cu$_2$O, ZnO, BaSnO$_3$, and BiVO$_4$), based on the non-empirical Wannier-localized optimally-tuned screened range-separated hybrid functional. Overall, we find excellent agreement between our TDDFT and $GW$-BSE results and experiment, with a mean absolute error less than 0.4 eV, including for Cu$_2$O and ZnO, traditionally considered to be challenging for both methods. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2309_02117 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Optical absorption spectra of metal oxides from time-dependent density functional theory and many-body perturbation theory based on optimally-tuned hybrid functionals Ohad, Guy Gant, Stephen E. Wing, Dahvyd Haber, Jonah B. Camarasa-Gómez, María Sagredo, Francisca Filip, Marina R. Neaton, Jeffrey B. Kronik, Leeor Materials Science Using both time-dependent density functional theory (TDDFT) and the ``single-shot" $GW$ plus Bethe-Salpeter equation ($GW$-BSE) approach, we compute optical band gaps and optical absorption spectra from first principles for eight common binary and ternary closed-shell metal oxides (MgO, Al$_2$O$_3$, CaO, TiO$_2$, Cu$_2$O, ZnO, BaSnO$_3$, and BiVO$_4$), based on the non-empirical Wannier-localized optimally-tuned screened range-separated hybrid functional. Overall, we find excellent agreement between our TDDFT and $GW$-BSE results and experiment, with a mean absolute error less than 0.4 eV, including for Cu$_2$O and ZnO, traditionally considered to be challenging for both methods. |
| title | Optical absorption spectra of metal oxides from time-dependent density functional theory and many-body perturbation theory based on optimally-tuned hybrid functionals |
| topic | Materials Science |
| url | https://arxiv.org/abs/2309.02117 |