The electronic structures and magnetic properties of SmCo7-xMx （M=Ti, Si, Zr, Hf, Cu, B, Ag, Ga, Mn） compounds are investigated by using a spin-polarized MS-Xα method. The results show that the long-range ferromagn...The electronic structures and magnetic properties of SmCo7-xMx （M=Ti, Si, Zr, Hf, Cu, B, Ag, Ga, Mn） compounds are investigated by using a spin-polarized MS-Xα method. The results show that the long-range ferromagnetic order is determined by a stronger 3d-5d interaction, rather than the traditional RKKY interaction, and the effects of doping element M on 3d-5d coupling are negligible in Sm-Co-based compounds. The nonmagnetic dopant Si atoms have a larger effect on the moments of 2e site although they preferably occupy the Co 3g sites, which results in the stronger uniaxial anisotropy of this compound. Analysis of the formation energies indicates that 5d-element doped compounds are more stable than other dopants, and furthermore, they have a higher Curie temperature above room temperature, which will be in favor of their potential application as high-temperature permanent magnets.展开更多
基金Project supported by the National Natural Science Foundation of China (Grant Nos 10847134 and 60471042)the Natural Science Foundation of Shandong Province, China (Grant No Y2005A05)
文摘The electronic structures and magnetic properties of SmCo7-xMx （M=Ti, Si, Zr, Hf, Cu, B, Ag, Ga, Mn） compounds are investigated by using a spin-polarized MS-Xα method. The results show that the long-range ferromagnetic order is determined by a stronger 3d-5d interaction, rather than the traditional RKKY interaction, and the effects of doping element M on 3d-5d coupling are negligible in Sm-Co-based compounds. The nonmagnetic dopant Si atoms have a larger effect on the moments of 2e site although they preferably occupy the Co 3g sites, which results in the stronger uniaxial anisotropy of this compound. Analysis of the formation energies indicates that 5d-element doped compounds are more stable than other dopants, and furthermore, they have a higher Curie temperature above room temperature, which will be in favor of their potential application as high-temperature permanent magnets.
