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

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

Phys. Rev. B 52, R5467(R) – Published 15 August 1995

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.

• Received 15 May 1995

DOI:https://doi.org/10.1103/PhysRevB.52.R5467

©1995 American Physical Society

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