Zhang Changwen, Li Hua, Guo Yongquan, Li Wei, Dong Jia nmin (School of physics and Microelectronics, Shandong University, Jinan 250100, China;Institute of Functional Materials, Central Iron & Steel Research Institute, Beijing 100081, China)
<正> The spin-polarized MS-Xαmethod is employed to study the electronic structure and the magnetic property of the SmCo5 compound. According to the calculated results, the magnetic moment per Sm is 1.29μB in the SmCo5 compound, which agrees with that of experiments. The analyzed result reveals that some negative exchange couplings occurring at six energy levels induce the distinct decrease of Curie temperature and the magnetic moment per Co. The valence electron numbers of 2.48, which are derived from the orbital hybridization from s, p, d and f functions between Sm and Co atoms, are transferred to Sm(5d0) orbital. Therefore, the exchange interactions between 3d-5d electrons lead to the magnetic coupling between Sm and Co, which results in the long-range ferromagnetic-order inside the SmCo5 compound.
electronic structure; atomic magnetic moment; exchange coupling; Curie temperature
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