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hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorMATAR, Samir F.
dc.date.issued2012
dc.identifier.issn0966-9795
dc.description.abstractEnThe electronic structures of the intermediate-valent cerium compounds Ce4RuMg, Ce23Ru7Mg4, CeRu2Mg5, and Ce2Ru4Mg17 were studied ab-initio by DFT calculations. Common structural characteristics are short Ce∼4+-Ru bonds accompanied by intermediate-valent or almost tetravalent cerium. The degree of depletion of the cerium 4f shell is well monitored in the DOS plots, paralleled by strong covalent Ce-Ru bonding. We also derive magnitudes for the electronic contribution to the specific heat of these compounds in order to appreciate their intermediate valence behaviours.
dc.language.isoen
dc.publisherElsevier
dc.subject.enRare-earth intermetallics
dc.subject.enAb-initio calculations
dc.typeArticle de revue
dc.identifier.doi10.1016/j.intermet.2012.06.005
dc.subject.halChimie/Matériaux
bordeaux.journalIntermetallics
bordeaux.page88-93
bordeaux.volume31
bordeaux.peerReviewedoui
hal.identifierhal-00745559
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-00745559v1
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