Journal
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN
Volume 80, Issue 1, Pages -Publisher
PHYSICAL SOC JAPAN
DOI: 10.1143/JPSJ.80.014709
Keywords
magnetite; charge ordering; ferroelectricity; multiferroics
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Funding
- European Research Council under the European Community [203523]
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Based on ab initio density functional calculations, we have investigated the validity of the recently proposed intermediate site/bond-centered charge ordering'' in insulating magnetite, Fe3O4. It is found that, although the FeB2+/FeB3+ bond dimerization along the monoclinic b direction leads to local electric dipole moments, the latter are arranged in an antiferroelectric fashion in the P2/c and Cc crystal structures. Our results, based on the generalized gradient approximation plus Hubbard U (GGA+U) and Berry phase methods, clearly indicate that for the P2/c crystal structure the FeB2+/FeB3+ bond dimerization and the local electric dipole moments are suppressed at large U values. This shows that local electric dipole moments in magnetite with the P2/c symmetry are induced by the intermediate site/bond-centered charge ordering''.
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