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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
hal.structure.identifierDepartment of Chemistry and Institute for Basic Science
dc.contributor.authorKOO, H.-J.
dc.date.issued2005
dc.identifier.issn0897-4756
dc.description.abstractEnThe unpaired spin populations and spin-pairing tendencies of the three different vanadium atoms of NaV6O11 above and below its trimerization temperature Tt = 245 K were examined by determining, as a function of the number of unpaired spins per formula unit, N, the total energies of NaV6O11 as well as the 3d orbital populations of the V(1), V(2), and V(3) atoms on the basis of first-principles spin-polarized electronic band structure calculations...
dc.language.isoen
dc.publisherAmerican Chemical Society
dc.subject.enBand structure
dc.subject.enElectron spin
dc.subject.enExchange interaction
dc.subject.enMagnetism
dc.subject.enOxidation
dc.subject.enSpin polarization
dc.subject.enTotal energy
dc.subject.enSodium vanadate
dc.subject.enNaV6O11
dc.subject.enStrontium vanadium oxide
dc.subject.enSrV6O11
dc.subject.enLead vanadium oxide
dc.subject.enPbV6O11
dc.title.enUnpaired spin populations and spin-pairing tendencies of the nonequivalent vanadium sites of the magnetic metal NaV6O11 investigated by electronic band structure calculations and spin dimer analysis
dc.typeArticle de revue
dc.identifier.doi10.1021/cm050666y
dc.subject.halChimie/Matériaux
bordeaux.journalChemistry of Materials
bordeaux.page4344-4349
bordeaux.volume17 (17)
bordeaux.peerReviewedoui
hal.identifierhal-00015542
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-00015542v1
bordeaux.COinSctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Chemistry%20of%20Materials&rft.date=2005&rft.volume=17%20(17)&rft.spage=4344-4349&rft.epage=4344-4349&rft.eissn=0897-4756&rft.issn=0897-4756&rft.au=VILLESUZANNE,%20Antoine&WHANGBO,%20Myung-Hwan&KOO,%20H.-J.&rft.genre=article


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