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Density functional theory analysis of the interplay between Jahn-Teller instability, uniaxial magnetism, spin arrangement, metal-metal interaction and spin-orbit coupling in Ca3CoMO6 (M = Co, Rh, Ir)

hal.structure.identifierDepartment of Chemistry, North Carolina Raleigh
dc.contributor.authorZHANG, Yuemei
hal.structure.identifierDepartment of Chemistry, North Carolina Raleigh
dc.contributor.authorKAN, Erjun
hal.structure.identifierKey Laboratory of Computational Physical Sciences
dc.contributor.authorXIANG, Hongjun
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.created2011-01-03
dc.date.issued2011
dc.identifier.issn0020-1669
dc.description.abstractEnIn the isostructural oxides Ca3CoMO6 (M = Co, Rh, Ir), the CoMO6 chains made up of face-sharing CoO6 trigonal prisms and MO6 octahedra are separated by Ca atoms. We analyzed the magnetic and electronic properties of these oxides on the basis of density functional theory calculations including on-site repulsion and spin-orbit coupling, and examined the essential one-electron pictures hidden behind results of these calculations. Our analysis reveals an intimate interplay between Jahn-Teller instability, uniaxial magnetism, spin arrangement, metal-metal interaction, and spin-orbit coupling in governing the magnetic and electronic properties of these oxides. These oxides undergo a Jahn-Teller distortion but their distortions are weak, so that their trigonal-prism Con+ (n = 2, 3) ions still give rise to strong easy-axis anisotropy along the chain direction. As for the d-state split pattern of these ions, the electronic and magnetic properties of Ca3CoMO6 (M = Co, Rh, Ir) are consistent with d0 < (d2, d-2) < (d1, d-1), but not with (d2, d-2) < d0 < (d1, d-1). The trigonal-prism Co3+ ion in Ca3Co2O6 has the L = 2 configuration (d0)1(d2, d-2)3(d1, d-1)2 because of the metal-metal interaction between adjacent Co3+ ions in each Co2O6 chain, which is mediated by their z2 orbitals, and the spin-orbit coupling of the trigonal-prism Co3+ ion. The spins in each CoMO6 chain of Ca3CoMO6 prefer the ferromagnetic arrangement for M = Co and Rh, but the antiferromagnetic arrangement for M = Ir. The octahedral M4+ ion of Ca3CoMO6 has the (1a)1(1e)4 configuration for M = Rh but the (1a)2(1e)3 configuration for M = Ir, which arises from the difference in the spin-orbit coupling of the M4+ ions and the Co...M metal-metal interactions.
dc.language.isoen
dc.publisherAmerican Chemical Society
dc.title.enDensity functional theory analysis of the interplay between Jahn-Teller instability, uniaxial magnetism, spin arrangement, metal-metal interaction and spin-orbit coupling in Ca3CoMO6 (M = Co, Rh, Ir)
dc.typeArticle de revue
dc.identifier.doi10.1021/ic1022278
dc.subject.halPhysique [physics]/Matière Condensée [cond-mat]/Autre [cond-mat.other]
dc.identifier.arxiv1101.0644
bordeaux.journalInorganic Chemistry
bordeaux.page1758-1766
bordeaux.volume50
bordeaux.issue5
bordeaux.peerReviewedoui
hal.identifierhal-00572768
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-00572768v1
bordeaux.COinSctx_ver=Z39.88-2004&amp;rft_val_fmt=info:ofi/fmt:kev:mtx:journal&amp;rft.jtitle=Inorganic%20Chemistry&amp;rft.date=2011&amp;rft.volume=50&amp;rft.issue=5&amp;rft.spage=1758-1766&amp;rft.epage=1758-1766&amp;rft.eissn=0020-1669&amp;rft.issn=0020-1669&amp;rft.au=ZHANG,%20Yuemei&amp;KAN,%20Erjun&amp;XIANG,%20Hongjun&amp;VILLESUZANNE,%20Antoine&amp;WHANGBO,%20Myung-Hwan&amp;rft.genre=article


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