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hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorMATAR, Samir F.
dc.date.issued2008
dc.identifier.issn0932-0776
dc.description.abstractEnThe electronic structures of actual and hypothetical binary borides AB2 (A = Al, Mg, Li, Be, Ca) and of mixed hypothetical phases AMgB4 (A = Al, Li) are obtained and analyzed within the density functional theory using pseudo-potential and all-electron methods (VASP and ASW) in order to address the changes in the electronic structure within the high-temperature superconductor MgB2 by modeling isoelectronic and n/p-doping effects. From the properties of quantum mixing between respective valence states and of chemical bonding we propose an analysis of the high-temperature superconductivity within the two models, the classical one of Bardeen, Cooper and Schrieffer (BCS) and the hole superconductivity model, which is based on experimental and calculated results from the literature.
dc.language.isoen
dc.publisherVerlag der Zeitschrift Fuer Naturforschung
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/
dc.subject.enDensity Functional Theory
dc.subject.enBorides
dc.subject.enVASP
dc.subject.enASW
dc.subject.enBCS and Hole Superconductivity
dc.title.enElectronic structure and chemical bonding within MgB2 and related borides from first principles
dc.typeArticle de revue
dc.identifier.doi10.1515/znb-2008-0613
dc.subject.halChimie/Matériaux
bordeaux.journalZeitschrift fur Naturforschung B
bordeaux.page673-680
bordeaux.volume63
bordeaux.issue6
bordeaux.peerReviewedoui
hal.identifierhal-00301119
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-00301119v1
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