Charge and orbital order in Fe3O4

Charge and orbital ordering in the low-temperature monoclinic structure of magnetite (Fe3O4) is investigated using the local spin density approximation with Coulomb interaction correction method. While the difference between t(2g) minority occupancies of Fe(2+)(B) and Fe(3+)(B) cations is large and...

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Published inPhysical review letters Vol. 93; no. 14; p. 146404
Main Authors Leonov, I, Yaresko, A N, Antonov, V N, Korotin, M A, Anisimov, V I
Format Journal Article
LanguageEnglish
Published United States 01.10.2004
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Summary:Charge and orbital ordering in the low-temperature monoclinic structure of magnetite (Fe3O4) is investigated using the local spin density approximation with Coulomb interaction correction method. While the difference between t(2g) minority occupancies of Fe(2+)(B) and Fe(3+)(B) cations is large and gives direct evidence for charge ordering, the screening is so effective that the total 3d charge disproportion is rather small. The charge order has a pronounced [001] modulation, which is incompatible with the Anderson criterion. The orbital order agrees with the Kugel-Khomskii theory.
ISSN:0031-9007
DOI:10.1103/PhysRevLett.93.146404