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hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorMATAR, Samir F.
dc.date.issued2002
dc.identifier.issn1293-2558
dc.description.abstractEnThe electronic and magnetic properties of the oxygen deficient manganite CaMnO2.5 are investigated within local spin density functional theory. A magnetization of 4μB corresponding to the expected value form Hund's first rule is computed; it agrees with experimental evidence of a high spin state of MnIII. Relatively small energy differences are found favouring the hypothetical ferromagnetic state characterized by a half-metallic behaviour over a small gap insulating antiferromagnetic ground state. This leads to suggest that both magnetic states are accessible. Spin resolved chemical bonding is proposed whereby the majority spin states are found to be more covalent than minority spin states. Relationship to colossal magnetoresistive compounds is proposed.
dc.language.isoen
dc.publisherElsevier
dc.subject.enManganese oxides
dc.subject.enLSDA
dc.subject.enMagnetic states
dc.subject.enSpin resolved chemical bonding
dc.typeArticle de revue
dc.identifier.doi10.1016/S1293-2558(02)00016-X
dc.subject.halChimie/Matériaux
bordeaux.journalSolid State Sciences
bordeaux.page1265-1271
bordeaux.volume4
bordeaux.issue10
bordeaux.peerReviewedoui
hal.identifierhal-00817136
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-00817136v1
bordeaux.COinSctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Solid%20State%20Sciences&rft.date=2002&rft.volume=4&rft.issue=10&rft.spage=1265-1271&rft.epage=1265-1271&rft.eissn=1293-2558&rft.issn=1293-2558&rft.au=MATAR,%20Samir%20F.&rft.genre=article


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