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.
Max-Planck Institut für Festkörperforschung; Postfach 80 06 65 D-70506 Stuttgart |