中文摘要：

采用基于密度泛函理论的平面波赝势方法，研究了双钙钛矿氧化物Ba2-xSrxFeMoO6（X=0，1，2）的电子结构和磁性。为分析该系列氧化物电子结构和磁性随掺杂浓度的变化规律，在广义梯度近似下计算了其能带结构、态密度和磁矩。其计算结果表明，Ba2-xSrxFeMoO6体系的晶格常数和总磁矩由于Sr掺杂有所降低，与实验结果符合较好。

英文摘要：

Electronic structures and magnetism of double perovskites Ba2-xSrxFeMoO6 （x = 0, 1, 2） were investigated by using the plane wave pseudo - potential method based on density functional theory. Within the generalized - gradient approxima-tion GGA- PW91, we calculated the band structures, densities of states and magnetic moments of Ba2-xSrxFeMoO6. The ob-tained lattice parameters and the total magnetic moments of Ba2-xSrxFeMoO6 decreased with the concentration of Sr, which consisted well with experimental results.