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

A. I. Liechtenstein, V. I. Anisimov, J. Zaanen

Research output: Contribution to journalArticlepeer-review

3363 Citations (Scopus)

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 KCuF3.

Original languageEnglish
Pages (from-to)R5467-R5470
JournalPhysical Review B
Volume52
Issue number8
DOIs
Publication statusPublished - 1995
Externally publishedYes

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