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First-Principles Theory of Quasiparticles: Calculation of Band Gaps in Semiconductors and Insulators
Abstract
We present a first-principles theory for the quasiparticle energies of semiconductors and insulators. The full dielectric matrix is used to evaluate the nonlocal, energy-dependent electron self-energy operator. Both local-field effects and dynamical screening are found to be essential for understanding quasiparticle energies. Results for the band gaps, optical transitions, and band dispersions for silicon and diamond are in excellent agreement with existing experimental data.
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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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Kühne, T. D., Iannuzzi, M., Del Ben, M., Rybkin, V. V., Seewald, P., Stein, F., Laino, T., Khaliullin, R. Z., Schütt, O., Schiffmann, F., et al. (2020) · The Journal of Chemical Physics · doi:10.1063/5.0007045 · Cited by 4,468
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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
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Metadata
- Authors
- Hybertsen, M. S., & Louie, S. G.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 1985-09-23
- Volume
- 55
- Issue
- 13
- Pages
- 1418-1421
- ISSN
- 0031-9007 (ISSN-L)
- OpenAlex
- W2082347469
- Cited by
- 1,389
- References
- 1
- FWCI
- 22.17
- Type
- journal article
- Language
- en
- Open access
- closed
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- Hybertsen, M. S., & Louie, S. G. (1985). First-Principles Theory of Quasiparticles: Calculation of Band Gaps in Semiconductors and Insulators. Physical Review Letters. https://doi.org/10.1103/physrevlett.55.1418
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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