论文标题
XSN $ _3 $（X = GD，CM）和GD $ _X $ CM $ _ {1-x} $ SN $ _3 $ _3 $化合物的结构，电子和磁性的摘要研究
Ab initio study of structural, electronic and magnetic properties of XSn$_3$ (X = Gd, Cm) and Gd$_x$Cm$_{1-x}$Sn$_3$ compounds
论文作者
论文摘要
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$+U$.确定散装材料GDSN $ _3 $，CMSN $ _3 $和GD $ _X $ _X $ CM $ _ {1-X} $ SN $ _3 $在AUCU $ _3 $ -TYPE结构中结晶的gd $ _x $ _3 $ _3 $ _3 $ _3 $ _x $ _3 $ _x $ _x $ _3 $ _x $ _3 $ _x $ _x $ _3 $ _x $ _x $ _3 $ _3 $ _3 $ _3 $ _3 $ _3 $ _3 $ _3 $ _3 $ _3 $ _3 $ _3 $ _3 $ _3 $。 GDSN $ _3 $化合物的计算出的结构，电子和磁性与现有的实验和理论数据非常吻合。发现两种化合物CMSN $ _3 $和GDSN $ _3 $的最稳定的磁性构型是反铁磁性A（AFM-A），并且具有金属性。发现的磁矩随着GD $ _x $ _x $ cm $ _ {1-x} $ sn $ _3 $化合物中的CM组成增加而减少。结果表明，GDSN $ _3 $，CMSN $ _3 $和GD $ _X $ _X $ CM $ _ {1-X} $ SN $ _3 $化合物共享某些属性，并且很可能对SpinTronic应用程序有用。
In this paper, the structural, electronic and magnetic properties of the GdSn$_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.
