Charge order in Fe2OBO3: An LSDA+U study

Details Charge order in Fe2OBO3: An LSDA+U study Charge order in Fe2OBO3: An LSDA+U study

2005-02-23

arxiv.org/abs/cond-mat/0502555v1

Physics

Condensed Matter

Strongly Correlated Electrons

7 pages, 8 figures

Scientific paper

10.1103/PhysRevB.72.014407

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 t_{2g} minority occupancies of Fe^{2+} and Fe^{3+} 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 Fe^{2+} and Fe^{3+} 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 \beta 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.

Affiliated with

Also associated with

No associations

Rating

Charge order in Fe2OBO3: An LSDA+U study does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Charge order in Fe2OBO3: An LSDA+U study, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Charge order in Fe2OBO3: An LSDA+U study will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-398836