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

Editorial Material

关键词: VERWEY TRANSITION;    MAGNETITE FE3O4;    TEMPERATURE;    NMR;   

DOI  :  10.1103/PhysRevB.74.176402

来源: SCIE

【 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.

【 授权许可】

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