Electronic structure and chemical bonding in LaIrSi-type intermetallics
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | MATAR, Samir F. | |
| hal.structure.identifier | Institut für Anorganische und Analytische Chemie | |
| dc.contributor.author | PÖTTGEN, Rainer | |
| hal.structure.identifier | Plateforme de Recherche en Nanomatériaux et Nanosciences [PRN2] | |
| dc.contributor.author | NAKHL, Michel | |
| dc.date.issued | 2017 | |
| dc.identifier.issn | 0932-0776 | |
| dc.description.abstractEn | 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. | |
| dc.language.iso | en | |
| dc.publisher | Verlag der Zeitschrift Fuer Naturforschung | |
| dc.subject.en | charge transfer | |
| dc.subject.en | chemical bonding | |
| dc.subject.en | LaIrSi type | |
| dc.title.en | Electronic structure and chemical bonding in LaIrSi-type intermetallics | |
| dc.type | Article de revue | |
| dc.identifier.doi | 10.1515/znb-2016-0230 | |
| dc.subject.hal | Chimie/Matériaux | |
| bordeaux.journal | Zeitschrift fur Naturforschung B | |
| bordeaux.page | 207-213 | |
| bordeaux.volume | 72 | |
| bordeaux.issue | 3 | |
| bordeaux.peerReviewed | oui | |
| hal.identifier | hal-01491133 | |
| hal.version | 1 | |
| hal.popular | non | |
| hal.audience | Internationale | |
| hal.origin.link | https://hal.archives-ouvertes.fr//hal-01491133v1 | |
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