The DOI matches its Crossref record; 39 of the 39 references it cites were found in a registry or an index.
Understanding band gaps of solids in generalized Kohn–Sham theory
Open accessAbstract
Significance: Semiconductors and insulators have a fundamental energy gap and absorb light at a continuum of photon energies above this gap. They also have a band structure of one-electron energies, and a band gap separating unoccupied from occupied one-electron states. When should these gaps be equal? It is known that they are not equal in the exact Kohn–Sham density-functional theory but are equal in commonly used density-functional approximations, such as the generalized gradient approximation (GGA). We show here that they are also equal (and improved) in higher level approximations, such as the meta-GGA or the hybrid of GGA with exact exchange, when the effective one-electron potential is not constrained to be a multiplication operator.
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Self-citationToward reliable density functional methods without adjustable parameters: The PBE0 model
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Self-citationStrongly Constrained and Appropriately Normed Semilocal Density Functional
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Metadata
- Authors
- Perdew, J. P., Yang, W., Burke, K., Yang, Z., Gross, E. K. U., Scheffler, M., Scuseria, G. E., Henderson, T. M., Zhang, I. Y., Ruzsinszky, A., Peng, H., Sun, J., Trushin, E., & Görling, A.
- Venue
- Proceedings of the National Academy of Sciences
- Published
- 2017-03-06
- Volume
- 114
- Issue
- 11
- Pages
- 2801-2806
- ISSN
- 0027-8424 (ISSN-L)
- 1091-6490
- OpenAlex
- W2507946536
- Cited by
- 616
- References
- 39
- FWCI
- 29.27
- Type
- journal article
- Language
- en
- Open access
- bronze
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- Perdew, J. P., Yang, W., Burke, K., Yang, Z., Gross, E. K. U., Scheffler, M., Scuseria, G. E., Henderson, T. M., Zhang, I. Y., Ruzsinszky, A., Peng, H., Sun, J., Trushin, E., & Görling, A. (2017). Understanding band gaps of solids in generalized Kohn–Sham theory. Proceedings of the National Academy of Sciences. https://doi.org/10.1073/pnas.1621352114
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