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

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

Max-Planck-inst. Festkoerperforschung, Stuttgart, D-70506, Germany

Evidence is presented that within the d.-functional theory orbital polarization has to be treated on an equal footing with spin polarization and charge d. 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.

Physical Review B, 52 R5467-R5470, 1995.

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