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

Guy Ohad, Stephen E. Gant, Dahvyd Wing, Jonah B. Haber, María Camarasa-Gómez, Francisca Sagredo, Marina R. Filip, Jeffrey B. Neaton, Leeor Kronik

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)

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 languageEnglish
Article number123803
Number of pages15
JournalPhysical Review Materials
Volume7
Issue number12
DOIs
Publication statusPublished - 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)

Fingerprint

Dive into the research topics of 'Optical absorption spectra of metal oxides from time-dependent density functional theory and many-body perturbation theory based on optimally-tuned hybrid functionals'. Together they form a unique fingerprint.

Cite this