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Ferromagnétisme et la demi-métallicité dans les métaux de transition

Ferromagnétisme et la demi-métallicité dans les métaux de transition

Yamina Elahmar

92,19 €
IVA incluido
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Editorial:
KS OmniScriptum Publishing
Año de edición:
2025
Materia
Empresa y gestión
ISBN:
9786209112010
92,19 €
IVA incluido
Disponible

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Sobre IBD

Ce travail de recherche est consacré au problème du ferromagnétisme et de la demi-métallicité dans les systèmes contenant un élément de la famille des métaux de transition, le chrome. En fait, le magnétisme basé sur les électrons 3d des métaux de transition a été expérimentalement observés et/ou théoriquement prédit d’exister dans un grand nombre de matériaux.A cet effet, cette étude est une investigation théorique basée sur des calculs ab-initio pour l’exploration de la demi-métallicité dans des matériaux binaires de la famille Cr-X à base des élement du groupe VI (X=S, Se et Te), dans cinq différentes structures cristallines, trois structures cubiques, NaCl, CsCl et zinc-blende (ZB), et deux structures hexagonales, wurtzite (WZ), et NiAs. Ce travail se concentre sur les aspects structuraux, électroniques et magnétiques de cette nouvelle classe de matériaux.Pour nos calculs, on a choisi de travailler dans le cadre de la théorie de la fonctionnelle de la densité (DFT) en utilisant deux types d’approximations, GGA-PBEsol et mBJ GGA-PBEsol.

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