The Reliability of Hybrid Functionals for Accurate Fundamental and Optical Gap Prediction of Bulk Solids and Surfaces
Hybrid functionals have been considered insufficiently reliable for the prediction of band gaps in solids and surfaces. We revisit this issue with a new generation of optimally tuned range-separated hybrid functionals, focusing on the reconstructed Si(111)-(2×1) and Ge(111)-(2×1) surfaces. We show that certain hybrid functionals can accurately predict the surface-state and bulk fundamental and optical gaps, as well as projected band structures of these surfaces, by combining ground-state and time-dependent density functional theory.
Authors
- Jeffrey B. Neaton (ORCID: https://orcid.org/0000-0001-7585-6135)
- Francisca Sagredo (ORCID: https://orcid.org/0000-0002-2828-0505)
- Leeor Kronik (ORCID: https://orcid.org/0000-0001-6791-8658)
- María Camarasa‐Gómez (ORCID: https://orcid.org/0000-0001-9310-8448)
- Aurélie Champagne (ORCID: https://orcid.org/0000-0002-6013-2887)
- Francesco Ricci (ORCID: https://orcid.org/0000-0002-2677-7227)
Institutions
- Lawrence Berkeley National Laboratory (US)
- University of California System (US)
- Institut de Chimie de la Matière Condensée de Bordeaux (FR)
- Yukhnovskii Institute for Condensed Matter Physics of the National Academy of Sciences of Ukraine (UA)
- Kavli Energy NanoScience Institute (US)
- Material Physics Center (ES)
- Advanced Engineering (Czechia) (CZ)
- Weizmann Institute of Science (IL)
- UCLouvain (BE)
Publication Details
- Journal
- Journal of Chemical Theory and Computation
- Published
- 2025-05-08
- DOI
- https://doi.org/10.1021/acs.jctc.5c00160
- Citations
- 8
- Primary Topic
- Optical Coatings and Gratings
- Type
- article
- Field-Weighted Citation Impact
- 5.29
Funders
- Weizmann Institute of Science
- Eusko Jaurlaritza
- Euskal Herriko Unibertsitatea
- Israel Science Foundation
- Azrieli Foundation
- Diputación Foral de Gipuzkoa
- Division of Materials Research