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Density-functional theory and NiO photoemission spectra
Abstract
The generalization of the local-density-approximation method for the systems with strong Coulomb correlations is proposed, which restores the discontinuity in the one-electron potential as in the exact density functional. The method is based on the model-Hamiltonian approach and allows us to take into account the nonsphericity of the Coulomb and exchange interactions. The calculation scheme could be regarded as a first-principle method due to the absence of adjustable parameters. The method was applied to the calculation of the photoemission (x-ray photoemission spectroscopy) and bremsstrahlung isochromat spectra of NiO.
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Cited by
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Lany, S., & Zunger, A. (2008) · Physical Review B · doi:10.1103/physrevb.78.235104 · Cited by 1,257
First-principles prediction of redox potentials in transition-metal compounds withLDA+U
Zhou, F., Cococcioni, M., Marianetti, C. A., Morgan, D., & Ceder, G. (2004) · Physical Review B · doi:10.1103/physrevb.70.235121 · Cited by 1,085
Janotti, A., Segev, D., & Van de Walle, C. G. (2006) · Physical Review B · doi:10.1103/physrevb.74.045202 · Cited by 353
Computational Screening of Homovalent Lead Substitution in Organic–Inorganic Halide Perovskites
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Metadata
- Authors
- Anisimov, V. I., Solovyev, I. V., Korotin, M. A., Czyżyk, M. T., & Sawatzky, G. A.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1993-12-15
- Volume
- 48
- Issue
- 23
- Pages
- 16929-16934
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W1984017026
- Cited by
- 2,279
- References
- 0
- FWCI
- 6.38
- Type
- journal article
- Language
- en
- Open access
- closed
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- Anisimov, V. I., Solovyev, I. V., Korotin, M. A., Czyżyk, M. T., & Sawatzky, G. A. (1993). Density-functional theory and NiO photoemission spectra. Physical Review B. https://doi.org/10.1103/physrevb.48.16929
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