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Transition-metal oxides in the self-interaction–corrected density-functional formalism
Abstract
We present a method for performing fully self-consistent, ab initio, self-interaction--corrected, local-spin-density calculations. We demonstrate that the formalism correctly predicts that MnO, FeO, CoO, NiO, and CuO are antiferromagnetic insulators, and that VO is a nonmagnetic metal. The band gaps and moments are drastically improved compared with the local-spin-density approximation.
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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
Cited by
Density functional theory for transition metals and transition metal chemistry
Cramer, C. J., & Truhlar, D. G. (2009) · Physical Chemistry Chemical Physics · doi:10.1039/b907148b · Cited by 1,648
Lany, S., & Zunger, A. (2008) · Physical Review B · doi:10.1103/physrevb.78.235104 · Cited by 1,257
Bengone, O., Alouani, M., Blöchl, P., & Hugel, J. (2000) · Physical Review B · doi:10.1103/physrevb.62.16392 · Cited by 573
Remarks on the Proper Use of the Broken Symmetry Approach to Magnetic Coupling
Caballol, R., Castell, O., Illas, F., de P. R. Moreira, I., & Malrieu, J. P. (1997) · The Journal of Physical Chemistry A · doi:10.1021/jp9711757 · Cited by 444
Electronic Structure: Basic Theory and Practical Methods
Martin, R. M. (2020) · Cambridge University Press eBooks · doi:10.1017/9781108555586 · Cited by 269
Metadata
- Authors
- Svane, A., & Gunnarsson, O.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 1990-08-27
- Volume
- 65
- Issue
- 9
- Pages
- 1148-1151
- ISSN
- 0031-9007 (ISSN-L)
- OpenAlex
- W2084966942
- Cited by
- 649
- References
- 2
- FWCI
- 15.25
- Type
- journal article
- Language
- en
- Open access
- closed
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- Svane, A., & Gunnarsson, O. (1990). Transition-metal oxides in the self-interaction–corrected density-functional formalism. Physical Review Letters. https://doi.org/10.1103/physrevlett.65.1148
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.