Ab initio studies of the electronic structure of the quaternary system LiBC4N4
| 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 | BETRANHANDY, Emmanuel | |
| hal.structure.identifier | Laboratoire de Chimie Physique des Matériaux [LCPM] | |
| dc.contributor.author | NAKHL, M. | |
| dc.date.issued | 2007 | |
| dc.identifier.issn | 0925-8388 | |
| dc.description.abstractEn | Starting from experimental data on the synthesis of solid LiBC4N4, an ab initio study has been carried out within the DFT-LDA framework of its structure and completed by accounting for other potential cubic arrangements... | |
| dc.language.iso | en | |
| dc.publisher | Elsevier | |
| dc.subject.en | Density Functional Theory | |
| dc.subject.en | LDA | |
| dc.subject.en | ELF | |
| dc.subject.en | Electronic structure | |
| dc.subject.en | Ionic crystal | |
| dc.subject.en | Geometry optimization | |
| dc.title.en | Ab initio studies of the electronic structure of the quaternary system LiBC4N4 | |
| dc.type | Article de revue | |
| dc.identifier.doi | 10.1016/j.jallcom.2006.03.033 | |
| dc.subject.hal | Chimie/Matériaux | |
| bordeaux.journal | Journal of Alloys and Compounds | |
| bordeaux.page | 61-66 | |
| bordeaux.volume | 427 | |
| bordeaux.peerReviewed | oui | |
| hal.identifier | hal-00125087 | |
| hal.version | 1 | |
| hal.popular | non | |
| hal.audience | Internationale | |
| hal.origin.link | https://hal.archives-ouvertes.fr//hal-00125087v1 | |
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