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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.authorETOURNEAU, Jean
hal.structure.identifierInstitut für Anorganische und Analytische Chemie
dc.contributor.authorPÖTTGEN, Rainer
dc.date.issued2015
dc.identifier.issn1293-2558
dc.description.abstractEnThe intermetallic magnesium compounds LaMgX and CeMgX (X = Ga, In, Tl, Pd, Ag, Pt, Au) crystallize with the hexagonal ZrNiAl type structure, space group , with full Mg–X ordering. From density functional theory calculations carried out exemplarily on four representative compounds: LaMgX and CeMgX with X = Ga, Pd, significant differences were traced out as to the magnetism arising only for the Ce series leading to identify CeMgGa as an antiferromagnet in its ground state, in agreement with experiment. The bulk module magnitudes show the trend of harder transition metal based ternaries and the cohesive energies favor the X = Pd compounds versus X = Ga ones. Such features were clarified by examining the properties of chemical bonding which exhibit more directional bonds thanks to the Pd d states. Rationalizing the trends of charge transfers, negatively charged triel and transition element atoms are observed. The resulting chemical pictures assign these compounds as gallides and palladides. 2
dc.language.isoen
dc.publisherElsevier
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/
dc.subject.enA functional alloys (magnetic electrical biomedical)
dc.subject.enMagnetic properties
dc.subject.enDensity functional theory
dc.subject.enAb initio calculations
dc.title.enLaMgX and CeMgX (X = Ga, In, Tl, Pd, Ag, Pt, Au) with ZrNiAl type structure – A systematic view on electronic structure and chemical bonding
dc.typeArticle de revue
dc.identifier.doi10.1016/j.solidstatesciences.2015.03.017
dc.subject.halChimie/Matériaux
bordeaux.journalSolid State Sciences
bordeaux.page28-34
bordeaux.volume43
bordeaux.peerReviewedoui
hal.identifierhal-01138723
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-01138723v1
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