Ab initio Investigations of Fe2+/Fe3+ Bond Dimerization and Ferroelectricity Induced by Intermediate Site/Bond-Centered Charge Ordering in Magnetite
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概要
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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 Fe\text{B2+/Fe\text{B3+ 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 Fe\text{B2+/Fe\text{B3+ 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''.
- 2011-01-15
著者
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Yamauchi Kunihiko
Consiglio Nazionale delle Ricerche---Institute for Superconducting and Innovative Materials and Devices (CNR-SPIN), 67100 L'Aquila, Italy
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Fukushima Tetsuya
Consiglio Nazionale delle Ricerche---Institute for Superconducting and Innovative Materials and Devices (CNR-SPIN), 67100 L'Aquila, Italy
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Picozzi Silvia
Consiglio Nazionale delle Ricerche---Institute for Superconducting and Innovative Materials and Devices (CNR-SPIN), 67100 L'Aquila, Italy
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Picozzi Silvia
Consiglio Nazionale delle Ricerche---Institute for Superconducting and Innovative Materials and Devices (CNR-SPIN), 67100 L'Aquila, Italy
関連論文
- Ab initio Investigations of Fe2+/Fe3+ Bond Dimerization and Ferroelectricity Induced by Intermediate Site/Bond-Centered Charge Ordering in Magnetite
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