Ab initio study of the structural,electronic, elastic and magnetic properties of Cu2GdIn,Ag2GdIn and Au2GdIn |
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Authors: | Saadi Berri Djamel Maouche Fares Zerarga Youcef Medkour |
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Affiliation: | 1. Department of Physics, Faculty of sciences, University of Setif, Algeria;2. Laboratory for Developing New Materials and their Characterizations, University of Setif, Algeria |
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Abstract: | We preformed first-principle calculations for the structural, electronic, elastic and magnetic properties of Cu2GdIn, Ag2GdIn and Au2GdIn using the full-potential linearized augmented plane wave (FP-LAPW) scheme within the generalized gradient approximation by Wu and Cohen (GGA-WC), GGA+U, the local spin density approximation (LSDA) and LSDA+U. The lattice parameters, the bulk modulus and its pressure derivative and the elastic constants were determined. Also, we present the band structures and the densities of states. The electronic structures of the ferromagnetic configuration for Heusler compounds (X2GdIn) have a metallic character. The magnetic moments were mostly contributed by the rare-earth Gd 4f ion. |
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Keywords: | First-principle calculations Elastic constants Electronic structure Magnetic properties |
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