Structure de bandes à spin polarisé par la méthode des fonctions localisées : application à MnO et NiO

Abstract : A spin polarized band calculation based on a localized function method has been performed on MnO and NiO in their antiferromagnetic configuration. When the intra-atomic exchange is strong enough like in MnO, a gap appears between the majority and minority d bands which suffices to explain the insulating behaviour of that oxide. Further it has been show that a gap is systematically opened in each majority and minority band due in NiO is responsible for its semiconducting properties. Thus the p-d hybridization which prevents the gap formation in the NaCl structure leads to a satisfactory issue only when the magnetic ordering is taken into account
Mots-clés : Spin Échange de spins
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Mohamed Akli Belkhir. Structure de bandes à spin polarisé par la méthode des fonctions localisées : application à MnO et NiO. Autre [cond-mat.other]. Université Paul Verlaine - Metz, 1988. Français. ⟨NNT : 1988METZ012S⟩. ⟨tel-01775755⟩

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