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

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.