Optical absorption spectra of metal oxides from time-dependent density functional theory and many-body perturbation theory based on optimally-tuned hybrid functiona
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, Al2O3, CaO, TiO2,...
| Main Authors: | , , , , , , , , |
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| Format: | Journal article |
| Language: | English |
| Published: |
American Physical Society
2023
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| _version_ | 1797112124957261824 |
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| author | Ohad, G Gant, SE Wing, D Haber, JB Camarasa-Gómez, M Sagredo, F Filip, MR Neaton, JB Kronik, L |
| author_facet | Ohad, G Gant, SE Wing, D Haber, JB Camarasa-Gómez, M Sagredo, F Filip, MR Neaton, JB Kronik, L |
| author_sort | Ohad, G |
| collection | OXFORD |
| description | 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, Al2O3, CaO, TiO2, Cu2O, ZnO, BaSnO3, and BiVO4), based on the nonempirical Wannier-localization-based, 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 smaller than 0.4 eV, including for Cu2O and ZnO that are traditionally considered to be challenging for both methods. |
| first_indexed | 2024-03-07T08:19:48Z |
| format | Journal article |
| id | oxford-uuid:31607e49-4971-4856-8c45-70bc3b96b3d9 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-07T08:19:48Z |
| publishDate | 2023 |
| publisher | American Physical Society |
| record_format | dspace |
| spelling | oxford-uuid:31607e49-4971-4856-8c45-70bc3b96b3d92024-01-22T17:04:07ZOptical absorption spectra of metal oxides from time-dependent density functional theory and many-body perturbation theory based on optimally-tuned hybrid functionaJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:31607e49-4971-4856-8c45-70bc3b96b3d9EnglishSymplectic ElementsAmerican Physical Society2023Ohad, GGant, SEWing, DHaber, JBCamarasa-Gómez, MSagredo, FFilip, MRNeaton, JBKronik, LUsing 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, Al2O3, CaO, TiO2, Cu2O, ZnO, BaSnO3, and BiVO4), based on the nonempirical Wannier-localization-based, 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 smaller than 0.4 eV, including for Cu2O and ZnO that are traditionally considered to be challenging for both methods. |
| spellingShingle | Ohad, G Gant, SE Wing, D Haber, JB Camarasa-Gómez, M Sagredo, F Filip, MR Neaton, JB Kronik, L Optical absorption spectra of metal oxides from time-dependent density functional theory and many-body perturbation theory based on optimally-tuned hybrid functiona |
| title | Optical absorption spectra of metal oxides from time-dependent density functional theory and many-body perturbation theory based on optimally-tuned hybrid functiona |
| title_full | Optical absorption spectra of metal oxides from time-dependent density functional theory and many-body perturbation theory based on optimally-tuned hybrid functiona |
| title_fullStr | Optical absorption spectra of metal oxides from time-dependent density functional theory and many-body perturbation theory based on optimally-tuned hybrid functiona |
| title_full_unstemmed | Optical absorption spectra of metal oxides from time-dependent density functional theory and many-body perturbation theory based on optimally-tuned hybrid functiona |
| title_short | Optical absorption spectra of metal oxides from time-dependent density functional theory and many-body perturbation theory based on optimally-tuned hybrid functiona |
| title_sort | optical absorption spectra of metal oxides from time dependent density functional theory and many body perturbation theory based on optimally tuned hybrid functiona |
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