Mn和In添加对SmCo7结构稳定性及磁矩影响的第一性原理计算

毛斐, 吕皓, 唐法威, 郭凯, 刘东, 宋晓艳

First-Principle Calculation on the Effect of Mn and In on the Structural Stability and Magnetic Moment of SmCo7 Alloys

MAO Fei, LU Hao, TANG Fawei, GUO Kai, LIU Dong, SONG Xiaoyan

表1 SmCo5和SmCo7超胞几何优化前后的晶格参数与实验值[15,29]对比

Table 1 The lattice parameters of SmCo5 and SmCo7 in calculations and experiments[15,29]

Model Lattice parameter / nm c / a a b c SmCo5 0.4978 0.4978 0.3951 0.793 Experiment[29] 0.4987 0.4987 0.3981 0.798 SmCo7 0.4863 0.4863 0.4029 0.828 Experiment[15] 0.4936 0.4936 0.4007 0.812