Reply to Comment on 'Charge order in Fe2OBO3: An LSDA+U study'

[摘要] The experimental difficulties of observing Fe2+/Fe3+ charge order in Fe2OBO3 and Fe3O4 are different and are considered separately. Charge order in Fe3O4 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 Fe2OBO3, 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 Fe2OBO3, which shows a charge separation similar to that in Fe3O4, with a large t(2g) subshell occupancy difference that is partially screened by Fe-O covalency.

[发布日期] 2006-11-01

[关键词] VERWEY TRANSITION;MAGNETITE FE3O4;TEMPERATURE;NMR