Details

Autor(en) / Beteiligte

• Leonov, I
• Yaresko, A N
• Antonov, V N
• Korotin, M A
• Anisimov, V I

Titel

Charge and orbital order in Fe3O4

Ist Teil von

• Physical review letters, 2004-10, Vol.93 (14), p.146404-146404

Ort / Verlag

United States

Erscheinungsjahr

2004

Link zum Volltext

Quelle

American Physical Society Journals

Beschreibungen/Notizen

• 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.