article Open AccessTop 1% cited

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

Physical review. B, Condensed matter · 1995 · Vol. 52(8) · pp. R5467–R5470

A. I. Liechtenstein✉(Max Planck Institute for Solid State Research)В. И. Анисимов(M.N. Mikheev Institute of Metal Physics)Jan Zaanen(Max Planck Institute for Solid State Research)

View via DOI Publisher page

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 ${\mathrm{KCuF}}_{3}$.

Inorganic Fluorides and Related Compounds Physics of Superconductivity and Magnetism Advanced Condensed Matter PhysicsMott insulatorHubbard modelPhysicsDensity functional theoryDynamical mean field theoryCondensed matter physicsStrongly correlated materialPolarization (electrochemistry)Basis setElectron

Citations

4,655

FWCI

10.88

field-weighted impact

References

Percentile

99%

vs. same field & year

Citations per year

Cited by

Reduced and n-Type Doped TiO<sub>2</sub>: Nature of Ti<sup>3+</sup> Species