First principles study of the stability of SiNF
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | BETRANHANDY, Emmanuel | |
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | DEMAZEAU, Gérard | |
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | MATAR, Samir F. | |
| dc.date.issued | 2005 | |
| dc.identifier.issn | 0927-0256 | |
| dc.description.abstractEn | Due 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.iso | en | |
| dc.publisher | Elsevier | |
| dc.title.en | First principles study of the stability of SiNF | |
| dc.type | Article de revue | |
| dc.identifier.doi | 10.1016/j.commatsci.2004.09.048 | |
| dc.subject.hal | Chimie/Matériaux | |
| bordeaux.journal | Computational Materials Science | |
| bordeaux.page | 22-34 | |
| bordeaux.volume | 34 | |
| bordeaux.issue | 1 | |
| bordeaux.peerReviewed | oui | |
| hal.identifier | hal-00022700 | |
| hal.version | 1 | |
| hal.popular | non | |
| hal.audience | Non spécifiée | |
| dc.subject.it | Silicon nitrofluorides | |
| dc.subject.it | DFT | |
| dc.subject.it | LDA | |
| dc.subject.it | Ultra soft-pseudo-potentials | |
| dc.subject.it | ASW | |
| hal.origin.link | https://hal.archives-ouvertes.fr//hal-00022700v1 | |
| bordeaux.COinS | ctx_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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