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2 计算的In掺杂SmCo5、SmCo7和Sm2Co17前后的晶格参数和晶胞体积

Table 2 The calculated lattice parameters and cell volumes of SmCo5, SmCo7, and Sm2Co17 before and after doping In atom

Number Model a / nm c / nm c / a V / nm3 A1 SmCo5 (9 supercell) 0.4968 0.3943 0.790 0.759 A2 Sm9Co44In (2c) 0.4900 0.3962 0.808 0.772 A3 Sm9Co44In (3g) 0.4928 0.3958 0.803 0.773 B1 SmCo7 0.4863 0.4029 0.828 0.741 B2 Sm7Co48In (2c) 0.4224 0.4054 0.959 0.754 B3 Sm7Co48In (3g) 0.4226 0.4039 0.956 0.754 B4 Sm7Co48In (2e) 0.4233 0.4038 0.954 0.752 C1 Sm2Co17 0.4821 0.4046 0.840 0.731 C2 Sm6Co50In (6c) 0.4195 0.4063 0.968 0.743 C3 Sm6Co50In (9d) 0.4198 0.4062 0.967 0.745 C4 Sm6Co50In (18h) 0.4199 0.4062 0.967 0.745 C5 Sm6Co50In (18j) 0.4196 0.4075 0.971 0.745