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Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators
Open accessAbstract
Evidence is presented that within the density-functional theory orbital polarization has to be treated on an equal footing with spin polarization and charge density for strongly interacting electron systems. Using a basis-set independent generalization of the LDA+U functional, we show that electronic orbital ordering is a necessary condition to obtain the correct crystal structure and parameters of the exchange interaction for the Mott-Hubbard insulator ${\mathrm{KCuF}}_{3}$.
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Metadata
- Authors
- Liechtenstein, A. I., Anisimov, V. I., & Zaanen, J.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1995-08-15
- Volume
- 52
- Issue
- 8
- Pages
- R5467-R5470
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W2157058142
- Cited by
- 4,803
- References
- 0
- FWCI
- 8.21
- Type
- journal article
- Language
- en
- Open access
- green
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- Liechtenstein, A. I., Anisimov, V. I., & Zaanen, J. (1995). Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators. Physical Review B. https://doi.org/10.1103/physrevb.52.r5467
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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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