Contribution à l’étude des propriétés structurales, élastiques, thermodynamiques et électroniques des matériaux II-VI et de l'alliage skutterudite UFe4Sb12 par la méthode ab-initio FP-LMTO

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Résumé (Français et/ou Anglais) : Our work is to study the structural and electronic properties of binary compounds ZnS, ZnO and OxS1-xZn alloy, and the structural, elastic, thermodynamic, electronic and magnetic properties of the filled skutterudite UFe4Sb12. In this context the calculations were performed by the FP-LMTO method (Full Potential Linear muffin-tin orbitals) based on the functional theory of density (DFT) with the local density approximation (LDA), the generalized gradient approximation (GGA) and local spin density approximations (LSDA). For the electronic properties of binary show that these materials are semiconductors and have a direct gap. The physical properties of the OxS1-xZn alloy have been calculated by introducing the Zunger approach to determine the bowing parameter. The calculated elastic constant increase linearly under the effect of the pressure. For thermodynamic properties of skutterudite UFe4Sb12 have been studied with the GIBBS program which is based on the quasi-harmonic model of Debye. Finally the electronic and magnetic properties for UFe4Sb12 confirming the metallic and antiferromagnetic character of these. Moreover, many advanced and research must be given particular attention in the study of other properties. Keywords: DFT, FP-LMTO, ZnS, ZnO, ternary alloy, skutterudite UFe4Sb12.
Doctorat en Sciences