2004/02/13 by I. Leonov, A. N. Yaresko, V. N. Antonov +3 · 4 citations
Chemistry · Energy · Materials Science · Physics and Astronomy · #Advanced Condensed Matter Physics #Charge (physics) #Charge ordering #Chemistry #Condensed matter physics #Coulomb #Crystallography #Electron #Iron oxide chemistry and applications #Magnetic Properties and Synthesis of Ferrites #Monoclinic crystal system #Order (exchange) #Particle physics #Physics #Quantum mechanics #Spin (aerodynamics) #Thermodynamics #cond-mat.mtrl-sci #cond-mat.str-el
paper · pdf · doi:10.1103/physrevlett.93.146404
published as Phys. Rev. Lett. 93, 146404 (2004) · 4 pages, 2 figures
arxiv created 2004/02/13 · openalex publication_date 2004/09/29 · openalex created_date 2016/06/24 · arxiv updated 2016/11/02 · openalex updated_date 2026/08/05
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.