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ÉDITIONS UNIVERSITAIRES EUROPÉENNES Les Propriétés Physiques des Sulfures des Métaux de Transition

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Description

L’objectif de notre travail consiste à apparier entre l’étude théorique prédictive et l’étude ab initio vérificative pour calculer les propriétés structurales, électroniques et magnétiques des sulfures des métaux de transition NiS, CrS, FeS et CoS. Le calcul est réalisée par le code de calcul wien2K basé sur la théorie de la fonctionnelle de la densité DFT et la méthode des ondes planes augmentées linéarisées LAPW. La fonctionnelle standard PBE et les fonctionnelles hybrides PBE+E et PBE+H ont étés utilisées pour calculer les différentes propriétés. L’étude prédictive nous permis de trouver que les structures MnP, NaCl et ZB sont des structures possibles pour les sulfures utilisés. Les résultats obtenus sont en accord avec les résultats théoriques et expérimentaux existants.

Product Specifications

Format
paperback
Domain
Amazon UK
Release Date
09 April 2019
Listed Since
21 June 2019

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