[Sans titre]
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | MATAR, Samir F. | |
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | DEMAZEAU, Gérard | |
| hal.structure.identifier | Faculté des Sciences et de Génie Informatique | |
| dc.contributor.author | OUAÏNI, Naïm | |
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | LARGETEAU, Alain | |
| dc.date.issued | 2010 | |
| dc.identifier.issn | 1293-2558 | |
| dc.description.abstractEn | The equations of state for cubic anti-perovskite (APV) and hypothetic anti post-perovskite (APPV) forms of Fe<sub>4</sub>N obtained within DFT for the spin polarized and non-magnetic configurations, confirm the ferromagnetic ground state of APV-Fe<sub>4</sub>N and a non-magnetic one for APPV. The lower equilibrium volume for the latter favors pressure-enabled transition: APV→APPV. Chemical bonding analysis accounting for Fe differentiation into three sublattices for APPV characterized by edge and corner sharing octahedra, leads to a reinforced Fe–N chemical bonding. This is argued to help triggering the pressure transformation. It is the first case of potential post-anti-perovskite nitride. | |
| dc.language.iso | en | |
| dc.publisher | Elsevier | |
| dc.type | Article de revue | |
| dc.identifier.doi | 10.1016/j.solidstatesciences.2010.04.009 | |
| dc.subject.hal | Chimie/Matériaux | |
| bordeaux.journal | Solid State Sciences | |
| bordeaux.page | 1131-1135 | |
| bordeaux.volume | 12 | |
| bordeaux.issue | 7 | |
| bordeaux.peerReviewed | oui | |
| hal.identifier | hal-00498037 | |
| hal.version | 1 | |
| hal.popular | non | |
| hal.audience | Internationale | |
| hal.origin.link | https://hal.archives-ouvertes.fr//hal-00498037v1 | |
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