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hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorMATAR, Samir F.
hal.structure.identifierInstitut für Anorganische und Analytische Chemie
dc.contributor.authorPÖTTGEN, Rainer
hal.structure.identifierPlateforme de Recherche en Nanomatériaux et Nanosciences [PRN2]
dc.contributor.authorNAKHL, Michel
dc.date.issued2017
dc.identifier.issn0932-0776
dc.description.abstractEnThe cubic LaIrSi type has 23 representatives in aluminides, gallides, silicides, germanides, phosphides, and arsenides, all with a valence electron count of 16 or 17. The striking structural motif is a three-dimensional network of the transition metal (T) and p element (X) atoms with TX3/3 respectively XT3/3 coordination. Alkaline earth or rare earth atoms fill cavities within the polyanionic [TX]δ− networks. The present work presents a detailed theoretical study of chemical bonding in LaIrSi-type representatives, exemplarily for CaPtSi, BaIrP, BaAuGa, LaIrSi, CeRhSi, and CeIrSi. DFT-GGA-based electronic structure calculations show weakly metallic compounds with itinerant small magnitude DOSs at EF except for CeRhSi whose large Ce DOS at EF leads to a finite magnetization on Ce (0.73 μB) and induced small moments of opposite sign on Rh and Si in a ferromagnetic ground state. The chemical bonding analyses show dominant bonding within the [TX]δ− polyanionic networks. Charge transfer magnitudes were found in accordance with the course of the electronegativites of the chemical constituents.
dc.language.isoen
dc.publisherVerlag der Zeitschrift Fuer Naturforschung
dc.subject.encharge transfer
dc.subject.enchemical bonding
dc.subject.enLaIrSi type
dc.title.enElectronic structure and chemical bonding in LaIrSi-type intermetallics
dc.typeArticle de revue
dc.identifier.doi10.1515/znb-2016-0230
dc.subject.halChimie/Matériaux
bordeaux.journalZeitschrift fur Naturforschung B
bordeaux.page207-213
bordeaux.volume72
bordeaux.issue3
bordeaux.peerReviewedoui
hal.identifierhal-01491133
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-01491133v1
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