Optical absorption spectra of metal oxides from time-dependent density functional theory and many-body perturbation theory based on optimally-tuned hybrid functiona

Journal article

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.

Authors: Ohad, G; Gant, SE; Wing, D; Haber, JB; Camarasa-Gómez, M

• Publication status: Published
• Peer review status: Peer reviewed
• Publisher: American Physical Society
• Journal: Physical Review Materials
• Volume: 7
• Issue: 12
• Article number: 123803
• Publication date: 2023-12-05
• Acceptance date: 2023-11-08
• DOI: 10.1103/PhysRevMaterials.7.123803
• EISSN: 2475-9953
• Language: English