Ab initio study of structural, electronic and magnetic properties of XSn$_3$ (X = Gd, Cm) and Gd$_x$Cm$_{1-x}$Sn$_3$ compounds

M. Adnane; L. Djoudi; M. Merabet; M. Boucharef; F. Dahmane; S. Benalia; M. Mokhtari; D. Rached

doi:10.5488/CMP.23.33705

paper

Ab initio study of structural, electronic and magnetic properties of XSn $_{3}$ (X = Gd, Cm) and Gd $_{x}$ Cm $_{1 - x}$ Sn $_{3}$ compounds

arXiv:2009.14708 · doi:10.5488/CMP.23.33705

Abstract

In this paper, the structural, electronic and magnetic properties of the GdSn $_{3}$ , CmSn $_{3}$ and Gd $_{x}$ Cm $_{1 - x}$ Sn $_{3}$ compounds ( $x = 0.25$ , $0.5$ and $0.75$ ) were studied using the full-potential linearized augmented plane wave method, within the generalized gradient approximation $+ U$ . The ground-state properties are determined for the bulk materials GdSn $_{3}$ , CmSn $_{3}$ and Gd $_{x}$ Cm $_{1 - x}$ Sn $_{3}$ crystallized in AuCu $_{3}$ -type structure. The calculated structural, electronic and magnetic properties of GdSn $_{3}$ compound are in good agreement with the existing experimental and theoretical data. It is found that the most stable magnetic configurations of both compounds CmSn $_{3}$ and GdSn $_{3}$ are anti-ferromagnetic type A (AFM-A) and have a metallic behavior. The magnetic moment found decreases with increasing the Cm composition in Gd $_{x}$ Cm $_{1 - x}$ Sn $_{3}$ compounds. The results show that the GdSn $_{3}$ , CmSn $_{3}$ and Gd $_{x}$ Cm $_{1 - x}$ Sn $_{3}$ compounds share some properties, and may well be useful for spintronic applications.

10 pages, 9 figures, 2 tables

Ab initio study of structural, electronic and magnetic properties of XSn3​ (X = Gd, Cm) and Gdx​Cm1−x​Sn3​ compounds

Abstract

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Ab initio study of structural, electronic and magnetic properties of XSn $_{3}$ (X = Gd, Cm) and Gd $_{x}$ Cm $_{1 - x}$ Sn $_{3}$ compounds