2005/02/23 by I. Leonov, A. N. Yaresko, V. N. Antonov +4
Chemistry · Energy · Materials Science · Mathematics · Physics and Astronomy · #Advanced Condensed Matter Physics #Algorithm #Charge (physics) #Chemistry #Condensed matter physics #Crystal structure #Crystallography #Ferrimagnetism #Iron oxide chemistry and applications #Magnetization #Materials science #Mathematics #Monoclinic crystal system #Multiferroics and related materials #Order (exchange) #Physics #Quantum mechanics #Type (biology) #cond-mat.mtrl-sci #cond-mat.str-el
paper · pdf · doi:10.1103/physrevb.72.014407
published as Phys. Rev. B 72, 014407 (2005) · 7 pages, 8 figures
arxiv created 2005/02/23 · openalex publication_date 2005/07/01 · openalex created_date 2016/06/24 · arxiv updated 2016/11/02 · openalex updated_date 2026/08/05
Charge ordering in the low-temperature monoclinic structure of iron oxoborate (Fe2OBO3) is investigated using the local spin density approximation (LSDA)+U method. While the difference between t2g minority occupancies of Fe2+ and Fe3+ cations is large and gives direct evidence for charge ordering, the static ``screening'' is so effective that the total 3d charge separation is rather small. The occupied Fe2+ and Fe3+ cations are ordered alternately within the chain which is infinite along the a direction. The charge order obtained by LSDA+U is consistent with observed enlargement of the \ensuremathβ angle. An analysis of the exchange interaction parameters demonstrates the predominance of the interribbon exchange interactions which determine the whole L-type ferrimagnetic spin structure.