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First principles study of the stability of SiNF

hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorBETRANHANDY, Emmanuel
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorDEMAZEAU, Gérard
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorMATAR, Samir F.
dc.date.issued2005
dc.identifier.issn0927-0256
dc.description.abstractEnDue to the simultaneous presence of both strongly ionic and covalent bonds, nitrofluorides are a new class of materials likely to lead to original properties in view of the uprise of nanotechnology in the case of a chemical bond ordering. Different structural setups are proposed for SiNF based on SiO2 polymorphs, on pyrite and fluorite-type structures. For all structures full geometry optimisations were carried out using a pseudo-potential method—VASP—built within the well-established density functional theory leading to propose a stishovite-derived orthorhombic structure as the most stable variety.
dc.language.isoen
dc.publisherElsevier
dc.title.enFirst principles study of the stability of SiNF
dc.typeArticle de revue
dc.identifier.doi10.1016/j.commatsci.2004.09.048
dc.subject.halChimie/Matériaux
bordeaux.journalComputational Materials Science
bordeaux.page22-34
bordeaux.volume34
bordeaux.issue1
bordeaux.peerReviewedoui
hal.identifierhal-00022700
hal.version1
hal.popularnon
hal.audienceNon spécifiée
dc.subject.itSilicon nitrofluorides
dc.subject.itDFT
dc.subject.itLDA
dc.subject.itUltra soft-pseudo-potentials
dc.subject.itASW
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-00022700v1
bordeaux.COinSctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Computational%20Materials%20Science&rft.date=2005&rft.volume=34&rft.issue=1&rft.spage=22-34&rft.epage=22-34&rft.eissn=0927-0256&rft.issn=0927-0256&rft.au=BETRANHANDY,%20Emmanuel&DEMAZEAU,%20G%C3%A9rard&MATAR,%20Samir%20F.&rft.genre=article


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