Ab initio investigation of the nitrofluoride 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 | MATAR, Samir F. | |
| dc.date.issued | 2005 | |
| dc.identifier.issn | 1098-0121 | |
| dc.description.abstractEn | A new chemical system SiNF is proposed as a candidate for potential applications based on calculations within the density functional theory in its local density approximation. Different structural setups were built based on a geomimetism principle. All proposed structures were fully geometry optimized using ultrasoft pseudopotentials. From the cohesive energies used as a selection criterion TiOCl-derived and stishovite-based silicon nitrofluoride are evidenced as most stable varieties. The electronic band structure and chemical bonding properties show insulating behavior with a wide band direct gap and stress the different chemical roles played by nitrogen and fluorine. Theoretical K-edge XANES spectra for Si, N, and F are provided as a signature tool of analysis for potential syntheses. | |
| dc.language.iso | en | |
| dc.publisher | American Physical Society | |
| dc.title.en | Ab initio investigation of the nitrofluoride SiNF | |
| dc.type | Article de revue | |
| dc.identifier.doi | 10.1103/PhysRevB.72.205108 | |
| dc.subject.hal | Chimie/Matériaux | |
| dc.subject.hal | Chimie/Chimie inorganique | |
| dc.subject.hal | Chimie/Chimie théorique et/ou physique | |
| bordeaux.journal | Physical Review B: Condensed Matter and Materials Physics (1998-2015) | |
| bordeaux.page | 205108 | |
| bordeaux.volume | 72 | |
| bordeaux.issue | 20 | |
| bordeaux.peerReviewed | oui | |
| hal.identifier | hal-00124158 | |
| hal.version | 1 | |
| hal.popular | non | |
| hal.audience | Internationale | |
| hal.origin.link | https://hal.archives-ouvertes.fr//hal-00124158v1 | |
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