Les Matériaux Multiferroïques: Les Orthoferrites de terres rares - Image 1

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ÉDITIONS UNIVERSITAIRES EUROPÉENNES Les Matériaux Multiferroïques: Les Orthoferrites de terres rares

Physical Chemistry

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Description

Dans ce travail, j'ai étudié, à l'aide de calculs ab-initio, les propriétés magnétiques et électroniques des orthoferrites de terres rares. J'ai utilisé la théorie de la fonctionnelle de la densité (DFT) avec l'approximation GGA + U. J'ai analysé la structure cristalline orthorhombique de type GdFeO¿ et montré que le rayon ionique du cation R influence les constantes de maille, les volumes et les distorsions Jahn-Teller. Mes calculs ont révélé que la configuration magnétique G-AFM est l'état fondamental le plus stable. J'ai déterminé que les interactions d'échange Fe-Fe sont les plus fortes, ce qui influence directement la température de Néel. Les températures calculées (¿670-685 K) sont en bon accord avec les mesures expérimentales. Sur le plan électronique, j'ai montré que ces composés sont des semi-conducteurs à bande interdite indirecte. L'hybridation entre les orbitales Fe-3d et O-2p est renforcée par la présence des électrons 4f. Les analyses de densité de charge et de spin ont confirmé le caractère covalent des liaisons R-O et Fe-O.

Product Specifications

Brand: ÉDITIONS UNIVERSITAIRES EUROPÉENNES
Format: paperback
ASIN: 6208979641
Category: Books > Subjects > Science, Nature & Maths > Chemistry > Physical Chemistry
Domain: Amazon UK
Release Date: 28 July 2025
Listed Since: 29 August 2025

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ÉDITIONS UNIVERSITAIRES EUROPÉENNES Les Matériaux Multiferroïques: Les Orthoferrites de terres rares

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