ZHANG Chang-Wen1, LI Hua1, DONG Jian-Min1, WANG Yong-Juan1, PAN Feng-Chun1, GUO Yong-Quan2, LI Wei2
1School of Physics and Microelectronics, Shandong University, Jinan 250100
2Institute of Functional Materials, Central Iron and Steel Research Institute, Beijing 100081
1School of Physics and Microelectronics, Shandong University, Jinan 250100
2Institute of Functional Materials, Central Iron and Steel Research Institute, Beijing 100081
Abstract： Electronic structure of SmCo7-xHfx compound is calculated by using the multi-scattering Xα method. It is shown that a few of electrons can transfer to the Sm 5d orbital due to orbital hybridization between Sm and Co atoms. The 3d-5d coupling is stronger, which is the main reason to result in the long-range ferromagnetic order between Sm and Co atoms in SmCo7-xHfx. According to the Stoner criterion, the result of spin-unpolarized calculation for the Sm5Co32Hf2 cluster could lead to a better understanding of why the ferromagnetic SmCo7-xHfx is a stable phase. For the Sm5Co32Hf2 cluster the Fermi level is situated at the overall maximum of the density of states. Moreover the cluster wavefunctions at EF are antibonding and hence highly localized in real space, which would lead to a large value for the cluster Stoner integral. Thus a rationalization for the magnetic stability of SmCo7-xHfx has been obtained.
ZHANG Guoping;MAO Yongsheng;ZONG Xiangfu;SUN Xin;LU Jicun;Kee Hag Lee;Tae Young Park;FU Rouli;CHU Junhao. Self-Trapping Process of Exciton in C60[J]. 中国物理快报, 1995, 12(11): 665-668.
2005, Vol. 22 
