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Ab initio investigation of the electronic structure of CeRh2Sb2

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.authorCHEVALIER, Bernard
hal.structure.identifierInstitut für Anorganische und Analytische Chemie
dc.contributor.authorPÖTTGEN, Rainer
dc.date.issued2012
dc.identifier.issn0009-2614
dc.description.abstractEnThe electronicstructure and chemical bonding properties of CeRh2Sb2 are provided based on abinitio DFT calculations of the two model forms. The energy results show a stabilization of simple tetragonal ST versus body centered tetragonal BCT. Chemical bonding indicating the strongest interactions within the Rh-Sb substructure in both forms also shows two types of anti-bonding interactions involving antimony (Sb-Sb and Sb-Rh) in BCT. This could be at the origin of the instability of the Sb substructure which becomes defective as observed experimentally. It is also significant for the destabilization of BCT versus ST which presents more bonding like interactions.
dc.language.isoen
dc.publisherElsevier
dc.title.enAb initio investigation of the electronic structure of CeRh2Sb2
dc.typeArticle de revue
dc.identifier.doi10.1016/j.cplett.2012.04.004
dc.subject.halChimie/Matériaux
bordeaux.journalChemical Physics Letters
bordeaux.page48-52
bordeaux.volume537
bordeaux.peerReviewedoui
hal.identifierhal-00700848
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-00700848v1
bordeaux.COinSctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Chemical%20Physics%20Letters&rft.date=2012&rft.volume=537&rft.spage=48-52&rft.epage=48-52&rft.eissn=0009-2614&rft.issn=0009-2614&rft.au=MATAR,%20Samir%20F.&CHEVALIER,%20Bernard&P%C3%96TTGEN,%20Rainer&rft.genre=article


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