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hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorMATAR, Samir F.
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorGAUDIN, Etienne
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorCHEVALIER, Bernard
hal.structure.identifierInstitut für Anorganische und Analytische Chemie
dc.contributor.authorPÖTTGEN, Rainer
dc.date.issued2011
dc.identifier.issn1293-2558
dc.description.abstractEnHydrogenation of CeIrSb, leading to CeIrSbH, induces changes of the electronic structure that we address within the density functional theory. The ab initio positioning of hydrogen within the structure in slightly distorted Ce<sub>3</sub>Ir tetrahedra, allows to reproduce the experimental findings of a Ce valence change from intermediate to trivalent in CeIrSbH with an antiferromagnetic ground state.
dc.language.isoen
dc.publisherElsevier
dc.subject.enHydrogen
dc.subject.enIntermetallics
dc.subject.enChemical effect
dc.subject.enMagnetic materials
dc.subject.enElectronic structures DFT
dc.title.enAb initio study of the hydrogenation effects on the electronic, chemical, and magnetic structures of CeIrSb
dc.typeArticle de revue
dc.identifier.doi10.1016/j.solidstatesciences.2011.02.011
dc.subject.halChimie/Matériaux
bordeaux.journalSolid State Sciences
bordeaux.page948-952
bordeaux.volume13
bordeaux.issue5
bordeaux.peerReviewedoui
hal.identifierhal-00589665
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-00589665v1
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