Phys. Rev. B 52, R5467–R5470 (1995)Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators
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. © 1995 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.52.R5467
DOI:
10.1103/PhysRevB.52.R5467
PACS:
71.10.+x, 75.10.Lp, 74.72.-h
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