Reply to "Comment on 'Charge order in Fe2 OBO3: An LSDA+U study'"

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

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)

Abstract

The experimental difficulties of observing Fe2+ Fe3+ charge order in Fe2 OBO3 and Fe3 O4 are different and are considered separately. Charge order in Fe3 O4 has a complex arrangement but is long-range coherent, as evidenced by a recent structure determination and two resonant x-ray diffraction studies. Long-range charge order has not been observed crystallographically in Fe2 OBO3, although there is substantial indirect evidence for Fe2+ Fe3+ ordering over shorter distances. Further support is provided by LSDA+U calculations on a doubled unit cell of Fe2 OBO3, which shows a charge separation similar to that in Fe3 O4, with a large t2g subshell occupancy difference that is partially screened by Fe-O covalency.

Original languageEnglish
Article number176402
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume74
Issue number17
DOIs
Publication statusPublished - 2006
Externally publishedYes

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