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

1995/08/15 by A. I. Liechtenstein, V. I. Anisimov, В. И. Анисимов +2 · 230 citations
Chemistry · Physics and Astronomy · #Advanced Condensed Matter Physics #Inorganic Fluorides and Related Compounds #Physics of Superconductivity and Magnetism

paper · doi:10.1103/physrevb.52.r5467

openalex publication_date 1995/08/15 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/01

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.

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