中文摘要：

利用第一性原理系统计算了 Sr2 Fe1-Cr MoO 6体系中不同 Cr 含量（＝0,1/3,0．5和1）所对应 Sr2 Fe1- Cr MoO 6晶胞结构的电子结构和磁学性质.计算结果表明,体系的晶格常数、总磁矩及 Fe离子磁矩由于 Cr 掺杂而降低,晶格发生畸变,并发现当 Cr 掺杂含量增加至0．5时自旋向上费米面附近态密度明显增加,超胞呈金属性,但 Sr2 Fe1- Cr MoO 6（＝0,1/3,0．5和1）仍保持半金属性.得出的计算结果与现有的实验和理论值吻合较好,该结果为其材料的进一步实际应用提供了理论依据.

英文摘要：

The electronic structure and magnetic properties of double perovskites Sr2 Fe1- Cr MoO6 system in different Cr content （=0,1/3,0.5 and 1）corresponding to the Sr2 Fe1- Cr MoO6 supper cell structure were caculated by the first principle method .The calculation results showed that：the obtained lattice parameters, total magnetic moments and magnetic moments per Fe ion of Sr2 Fe1- Cr MoO6 decrease ,with the increase of Cr doping （=0.5）,the spin-up electronic density near the Fermi energy increases,the compounds change to be metallic,but Sr2 Fe1- Cr MoO6 （=0,1/3,and 1）still to be half-metalic.The calculation results coincided with the existing experiments and theories well,which offered theoretical data for application in further.