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hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorFRAYRET, Christine
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorVILLESUZANNE, Antoine
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorPOUCHARD, Michel
dc.date.issued2005
dc.identifier.issn0897-4756
dc.description.abstractEnThe uptake of oxygen ions into the La2NiO4 host matrix was investigated by electronic structure calcns. within d. functional theory (DFT)...
dc.language.isoen
dc.publisherAmerican Chemical Society
dc.subject.enTotal-energy calculations
dc.subject.enAugmented wave method
dc.subject.enNeutron diffraction
dc.subject.enLA2NIO4.25
dc.subject.enLA8NI4O17
dc.subject.enTransport properties
dc.subject.enSingle crystals
dc.subject.enIntercalation
dc.subject.enDFT
dc.subject.enDiffusion
dc.subject.enMicroscopy
dc.title.enApplication of density functional theory to the modeling of the mixed ionic and electronic conductor La2NiO4+d: lattice relaxation, oxygen mobility, and energetics of Frenkel defects
dc.typeArticle de revue
dc.identifier.doi10.1021/cm050195f
dc.subject.halChimie/Matériaux
bordeaux.journalChemistry of Materials
bordeaux.page6538-6544
bordeaux.volume17 (26)
bordeaux.peerReviewedoui
hal.identifierhal-00018809
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-00018809v1
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(26)&rft.spage=6538-6544&rft.epage=6538-6544&rft.eissn=0897-4756&rft.issn=0897-4756&rft.au=FRAYRET,%20Christine&VILLESUZANNE,%20Antoine&POUCHARD,%20Michel&rft.genre=article


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