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Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators

A. I. Liechtenstein, Vladimir I. Anisimov, Jan Zaanen

Physical review. B, Condensed matter · 1995 · 4,829 citationsOpen access

doi.org/10.1103/physrevb.52.r5467Free full text

Abstract

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 ${\mathrm{KCuF}}_{3}$.

Cite this paper

Liechtenstein, A. I., Anisimov, V. I., & Zaanen, J. (1995). Density-functional theory and strong interactions: Orbital ordering in mott-hubbard insulators. Physical Review. B, Condensed Matter, 52(8), R5467-R5470. https://doi.org/10.1103/physrevb.52.r5467

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