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First principles study of the electronic and magnetic structures of the tetragonal and orthorhombic phases of Ca3Mn2O7

hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorMATAR, Samir F.
hal.structure.identifierInstitut für Physik
dc.contributor.authorEYERT, Volker
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorVILLESUZANNE, Antoine
hal.structure.identifierDepartment of Chemistry, North Carolina Raleigh
dc.contributor.authorWHANGBO, Myung-Hwan
dc.date.created2006
dc.date.issued2007
dc.identifier.issn1098-0121
dc.description.abstractEnOn the basis of density functional theory electronic band structure calculations using the augmented spherical wave method, the electronic and magnetic properties of the orthorhombic and tetragonal phases of Ca3Mn2O7 were investigated and the spin exchange interactions of the orthorhombic phase were analyzed. Our calculations show that the magnetic insulating states are more stable than the non-magnetic metallic state for both polymorphs of Ca3Mn2O7, the orthorhombic phase is more stable than the tetragonal phase, and the ground state of the orthorhombic phase is antiferromagnetic. The total energies calculated for the three spin states of the orthorhombic phase of Ca3Mn2O7 led to estimates of the spin exchange interactions Jnn = -3.36 meV and Jnnn = -0.06 meV. The accuracy of these estimates were tested by calculating the Curie-Weiss temperature within the mean-field approximation.
dc.language.isoen
dc.publisherAmerican Physical Society
dc.title.enFirst principles study of the electronic and magnetic structures of the tetragonal and orthorhombic phases of Ca3Mn2O7
dc.typeArticle de revue
dc.identifier.doi10.1103/PhysRevB.76.054403
dc.subject.halPhysique [physics]/Matière Condensée [cond-mat]/Science des matériaux [cond-mat.mtrl-sci]
dc.subject.halChimie/Matériaux
dc.identifier.arxivcond-mat/0611150
bordeaux.journalPhysical Review B: Condensed Matter and Materials Physics (1998-2015)
bordeaux.page054403
bordeaux.volume76
bordeaux.issue5
bordeaux.peerReviewedoui
hal.identifierhal-00123652
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-00123652v1
bordeaux.COinSctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Physical%20Review%20B:%20Condensed%20Matter%20and%20Materials%20Physics%20(1998-2015)&rft.date=2007&rft.volume=76&rft.issue=5&rft.spage=054403&rft.epage=054403&rft.eissn=1098-0121&rft.issn=1098-0121&rft.au=MATAR,%20Samir%20F.&EYERT,%20Volker&VILLESUZANNE,%20Antoine&WHANGBO,%20Myung-Hwan&rft.genre=article


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