Ab initio Investigations of Fe2+/Fe3+ Bond Dimerization and Ferroelectricity Induced by Intermediate Site/Bond-Centered Charge Ordering in Magnetite (Articolo in rivista)

Type

• Prodotto della ricerca (Classe)
• Articolo in rivista (Classe)

Label

• Ab initio Investigations of Fe2+/Fe3+ Bond Dimerization and Ferroelectricity Induced by Intermediate Site/Bond-Centered Charge Ordering in Magnetite (Articolo in rivista) (literal)

Anno

• 2011-01-01T00:00:00+01:00 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi

• 10.1143/JPSJ.80.014709 (literal)

Alternative label

• Fukushima, Tetsuya; Yamauchi, Kunihiko; Picozzi, Silvia (2011)
  Ab initio Investigations of Fe2+/Fe3+ Bond Dimerization and Ferroelectricity Induced by Intermediate Site/Bond-Centered Charge Ordering in Magnetite
  in Journal of the Physical Society of Japan
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• Fukushima, Tetsuya; Yamauchi, Kunihiko; Picozzi, Silvia (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

• 80 (literal)

Rivista

• Journal of the Physical Society of Japan (Rivista)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali

• 6 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo

• 1 (literal)

Note

• ISI Web of Science (WOS) (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• Consiglio Nazionale delle Ricerche (CNR) (literal)

Titolo

• Ab initio Investigations of Fe2+/Fe3+ Bond Dimerization and Ferroelectricity Induced by Intermediate Site/Bond-Centered Charge Ordering in Magnetite (literal)

Abstract

• 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''. (literal)

Prodotto di

• Proprietà strutturali, elettroniche e vibrazionali di sistemi a forte correlazione elettronica (MD.P04.025.003) (Modulo)

Autore CNR

• TETSUYA FUKUSHIMA (Unità di personale esterno)
• KUNIHIKO YAMAUCHI (Persona)
• SILVIA PICOZZI (Persona)

Insieme di parole chiave

• Keywords of "Ab initio Investigations of Fe2+/Fe3+ Bond Dimerization and Ferroelectricity Induced by Intermediate Site/Bond-Centered Charge Ordering in Magnetite" (Insieme di parole chiave)

Incoming links:

Autore CNR di

• SILVIA PICOZZI (Persona)
• KUNIHIKO YAMAUCHI (Persona)
• TETSUYA FUKUSHIMA (Unità di personale esterno)

Prodotto

• Proprietà strutturali, elettroniche e vibrazionali di sistemi a forte correlazione elettronica (MD.P04.025.003) (Modulo)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi

• Journal of the Physical Society of Japan (Rivista)

Insieme di parole chiave di

• Keywords of "Ab initio Investigations of Fe2+/Fe3+ Bond Dimerization and Ferroelectricity Induced by Intermediate Site/Bond-Centered Charge Ordering in Magnetite" (Insieme di parole chiave)