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Density-functional theory of the band gap
Abstract
There is a correction to the energy band gap obtained from the eigenvalues of the exact one-electron density-functional equation due to the discontinuity in the exchange-correlation potential in an insulator. This correction is expressed in terms of the electron self-energy. If the local-density approximation is used for the exchange-correlation potential, then an additional correction to the gap is needed. Both terms are evaluated for a two-plane-wave model with exchange only. Empirical evidence is also given for the discontinuity.
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Citations
Cites
Self-Consistent Equations Including Exchange and Correlation Effects
Kohn, W., & Sham, L. J. (1965) · Physical Review · doi:10.1103/physrev.140.a1133 · Cited by 64,135
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Cited by
Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies
Hybertsen, M. S., & Louie, S. G. (1986) · Physical Review B · doi:10.1103/physrevb.34.5390 · Cited by 3,963
Borlido, P., Schmidt, J., Huran, A. W., Tran, F., Marques, M. A. L., & Botti, S. (2020) · npj Computational Materials · doi:10.1038/s41524-020-00360-0 · Cited by 341
Rinke, P., Qteish, A., Neugebauer, J., Freysoldt, C., & Scheffler, M. (2005) · New Journal of Physics · doi:10.1088/1367-2630/7/1/126 · Cited by 300
The GW-Method for Quantum Chemistry Applications: Theory and Implementation
van Setten, M. J., Weigend, F., & Evers, F. (2013) · Journal of Chemical Theory and Computation · doi:10.1021/ct300648t · Cited by 284
Electronic Structure: Basic Theory and Practical Methods
Martin, R. M. (2020) · Cambridge University Press eBooks · doi:10.1017/9781108555586 · Cited by 269
Metadata
- Authors
- Sham, L. J., & Schlüter, M.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1985-09-15
- Volume
- 32
- Issue
- 6
- Pages
- 3883-3889
- ISSN
- 0163-1829 (ISSN-L)
- OpenAlex
- W2053492096
- Cited by
- 421
- References
- 1
- FWCI
- 6.44
- Type
- journal article
- Language
- en
- Open access
- closed
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- Sham, L. J., & Schlüter, M. (1985). Density-functional theory of the band gap. Physical Review B. https://doi.org/10.1103/physrevb.32.3883
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