Ab initio study of structural, electronic and magnetic properties of XSn_3 (X = Gd, Cm) and Gd_xCm_{1-x}Sn_3 compounds

Abstract

In this paper, the structural, electronic and magnetic properties of the GdSn_3, CmSn_3 and Gd_xCm_{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_xCm_{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_xCm_{1-x}Sn_3 compounds. The results show that the GdSn_3, CmSn_3 and Gd_xCm_{1-x}Sn_3 compounds share some properties, and may well be useful for spintronic applications.

Keywords

• ab initio study
• intermetallic compounds
• structural properties
• electronic properties
• magnetic properties