MATAR, Samir F.; PÖTTGEN, Rainer; NAKHL, Michel

doi:10.1515/znb-2016-0230

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MATAR, Samir F.
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]

PÖTTGEN, Rainer
Institut für Anorganische und Analytische Chemie

NAKHL, Michel
Plateforme de Recherche en Nanomatériaux et Nanosciences [PRN2]

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Zeitschrift fur Naturforschung B. 2017, vol. 72, n° 3, p. 207-213

Verlag der Zeitschrift Fuer Naturforschung

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The 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.< Réduire

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charge transfer

chemical bonding

LaIrSi type

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Electronic structure and chemical bonding in LaIrSi-type intermetallics

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