Charge order in Fe2OBO3: An LSDA+U study

I. Leonov, A. Yaresko, V. Antonov, J. Attfield, V. Anisimov

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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 β 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.

Original languageEnglish
Article number014407
Number of pages7
JournalPhysical review B
Issue number1
Early online date1 Jul 2005
Publication statusPublished - 2005


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