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Electronic Structure of NiO in theGWApproximation
Abstract
We present a method for calculating the self-energy in the $\mathrm{GW}$ approximation that can be applied to systems containing $3d$ and $4f$ electrons. The method is applied to NiO and a gap of $\ensuremath{\sim}5.5$ eV is obtained, which is in reasonable agreement with the experimental value of 4.0 eV. The local density O $p$ band is also improved. The high binding energy satellite at 8 eV, however, is not obtained and there is no substantial increase of O $p$ character at the top of he valence band compared to the local density result. Based on our results, we discuss to which extent the $\mathrm{GW}$ approximation is capable of describing highly correlated systems such as NiO.
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Cited by
Electronic excitations: density-functional versus many-body Green’s-function approaches
Onida, G., Reining, L., & Rubio, A. (2002) · Reviews of Modern Physics · doi:10.1103/revmodphys.74.601 · Cited by 4,155
Implementation and performance of the frequency-dependentGWmethod within the PAW framework
Shishkin, M., & Kresse, G. (2006) · Physical Review B · doi:10.1103/physrevb.74.035101 · Cited by 960
Bengone, O., Alouani, M., Blöchl, P., & Hugel, J. (2000) · Physical Review B · doi:10.1103/physrevb.62.16392 · Cited by 573
Quasiparticle self-consistentGWmethod: A basis for the independent-particle approximation
Kotani, T., van Schilfgaarde, M., & Faleev, S. V. (2007) · Physical Review B · doi:10.1103/physrevb.76.165106 · Cited by 469
Fully self-consistentGWself-energy of the electron gas
Holm, B., & von Barth, U. (1998) · Physical Review B · doi:10.1103/physrevb.57.2108 · Cited by 356
Metadata
- Authors
- Aryasetiawan, F., & Gunnarsson, O.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 1995-04-17
- Volume
- 74
- Issue
- 16
- Pages
- 3221-3224
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W2061583169
- Cited by
- 249
- References
- 0
- FWCI
- 12.45
- Type
- journal article
- Language
- en
- Open access
- closed
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