Band versus localized electron magnetism in CaCrO3

S. V. Streltsov, M. A. Korotin, V. I. Anisimov, D. I. Khomskii

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35 Citations (Scopus)

Abstract

The results of the calculation of the electronic and magnetic properties of the perovskite CaCrO3 in the local spin-density approximation (LSDA) and local spin-density with the account of on-site Coulomb correlations (LSDA+U) approximations are presented. Both approaches provide correct magnetic ground state [C -type antiferromagnet (AFM- C)], but electronic structure is rather different: metallic in LSDA and insulating in LSDA+U. The character of magnetic interactions and the mechanism of stabilization of the AFM- C structure are also qualitatively different: if in LSDA it is a Stoner-like band magnetism with a rather strong next-nearest-neighbor ("diagonal") exchange, in LSDA+U it is due to a superexchange interaction of localized electrons with an orbital ordering thereof. As one can conclude from both theoretical and experimental results, apparently CaCrO3 is in a crossover regime between localized and itinerant electrons.

Original languageEnglish
Article number054425
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume78
Issue number5
DOIs
Publication statusPublished - 19 Aug 2008
Externally publishedYes

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