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Metal-insulator transition in Kohn-Sham theory and quasiparticle theory
Abstract
We investigate the pressure-induced metal-insulator transition of silicon in the diamond structure. Quasiparticle theory (QPT) calculations are performed within the GW approximation, and Kohn-Sham theory (KST) results are obtained by using an exchange-correlation potential derived from the GW self-energy operator, not using the common local-density approximation (LDA). In both KST and the LDA, metallization occurs at a much larger volume than in QPT. These results suggest that the metallization point and Fermi surface of the Kohn-Sham electrons are not necessarily those of the real system.
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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
Self-interaction correction to density-functional approximations for many-electron systems
Perdew, J. P., & Zunger, A. (1981) · Physical Review B · doi:10.1103/physrevb.23.5048 · Cited by 20,887
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ABINIT: First-principles approach to material and nanosystem properties
Gonze, X., Amadon, B., Anglade, P.-M., Beuken, J.-M., Bottin, F., Boulanger, P., Bruneval, F., Caliste, D., Caracas, R., Côté, M., et al. (2009) · Computer Physics Communications · doi:10.1016/j.cpc.2009.07.007 · Cited by 2,701
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Filip, M. R., Eperon, G. E., Snaith, H. J., & Giustino, F. (2014) · Nature Communications · doi:10.1038/ncomms6757 · Cited by 1,081
Ab Initio Calculation of Excitonic Effects in the Optical Spectra of Semiconductors
Albrecht, S., Reining, L., Del Sole, R., & Onida, G. (1998) · Physical Review Letters · doi:10.1103/physrevlett.80.4510 · Cited by 961
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Hautier, G., Miglio, A., Ceder, G., Rignanese, G.-M., & Gonze, X. (2013) · Nature Communications · doi:10.1038/ncomms3292 · Cited by 640
Metadata
- Authors
- Godby, R. W., & Needs, R. J.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 1989-03-06
- Volume
- 62
- Issue
- 10
- Pages
- 1169-1172
- ISSN
- 0031-9007 (ISSN-L)
- OpenAlex
- W2007791510
- Cited by
- 496
- References
- 2
- FWCI
- 3.87
- Type
- journal article
- Language
- en
- Open access
- closed
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- Godby, R. W., & Needs, R. J. (1989). Metal-insulator transition in Kohn-Sham theory and quasiparticle theory. Physical Review Letters. https://doi.org/10.1103/physrevlett.62.1169
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