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hal.structure.identifierModelling and Simulation in Materials Science Laboratory
dc.contributor.authorRIANE, Rabah
hal.structure.identifierApplied Physical Research Laboratory
dc.contributor.authorABDICHE, A.
dc.contributor.authorHAMERELAINE, L.
dc.contributor.authorGUEMMOU, M.
hal.structure.identifierFaculté des Sciences et de Génie Informatique
dc.contributor.authorOUAÏNI, Naïm
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorMATAR, Samir F.
dc.date.issued2013
dc.identifier.issn1293-2558
dc.description.abstractEnFirst principles investigation of the structural, electronic and magnetic properties study of cobalt and the hydrides CoHx (x = 1, 2) show significant volume expansion effect versus Co-H bonding. As hydrogen is incorporated in the cobalt lattice, the density of states undergoes gradual modifications within the valence band and particularly near the Fermi level. A resulting strong reduction of magnetization characterizes the dihydride whereas the monohydride is revealed as a strong ferromagnet, like Co.
dc.language.isoen
dc.publisherElsevier
dc.title.enAb initio investigations of the electronic and magnetic structures of CoH and CoH2
dc.typeArticle de revue
dc.identifier.doi10.1016/j.solidstatesciences.2013.05.010
dc.subject.halChimie/Matériaux
bordeaux.journalSolid State Sciences
bordeaux.page77-81
bordeaux.volume22
bordeaux.peerReviewedoui
hal.identifierhal-00837885
hal.version1
hal.popularnon
hal.audienceInternationale
dc.subject.esCobalt hydrides
dc.subject.esDFT
dc.subject.esGGA
dc.subject.esFP-LAPW
dc.subject.esEOS
dc.subject.esMagnetic properties
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-00837885v1
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