Abstract
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.
Original language | English |
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Article number | 123803 |
Number of pages | 15 |
Journal | Physical Review Materials |
Volume | 7 |
Issue number | 12 |
DOIs | |
Publication status | Published - Dec 2023 |
Funding
This work used the Stampede2 supercomputer at the Texas Advanced Computing Center (TACC) at the University of Texas at Austin through allocation DMR190070 from the Advanced Cyberinfrastructure Coordination Ecosystem: Services & Support (ACCESS) program , which is supported by National Science Foundation Grants No. 2138259, No. 2138286, No. 2138307, No. 2137603, and No. 2138296. The authors also acknowledge TACC for providing high performance computing (Frontera) resources that have contributed to the research results reported within this paper . M.C.-G. was additionally supported by the Azrieli Foundation through the award of an Azrieli International Postdoctoral Fellowship. M.R.F acknowledges support from the UK Engineering and Physical Sciences Research Council (EPSRC), Grant No. EP/V010840/1. L.K. was additionally supported by the Aryeh and Mintzi Katzman Professorial Chair and the Helen and Martin Kimmel Award for Innovative Investigation. Publisher Copyright: © 2023 American Physical Society.
All Science Journal Classification (ASJC) codes
- General Materials Science
- Physics and Astronomy (miscellaneous)