Electronic Structure and Magnetic Properties of SmCo7-xZrx

The electronic structure and magnetism of SmCo_7-xZr_x alloy are investigated using the spin-polarized MS-X. method. The results show that a few of electrons are transferred to the Sm(5d⁰) orbital due to orbital hybridization between Sm and Co atoms. The exchange interactions between 3d and 5d electrons are more important than the polarization effects of the conductive electrons, thus it is the main reason resulting in the long-range ferromagnetic order in SmCo_7-xZr_x. The Curie temperature of SmCo_7-xZr_x is generally lower than that of corresponding pure Co, which may be explained by the weaker average coupling strength between Co lattices due to some negative couplings mainly occurring of 2e site. The calculated results for the Sm₅Co₃₂Zr₂ cluster may lead to a better understanding of why SmCo_7-xZr_x is stable phase. Since the spin-up DOS peak of d electrons at E_F arises and the bonding of electrons at E_F strengthens with increasing Zr concentration, which results in the internal energy of the system decrease, the stable ferromagnetic order forms in SmCo_7-xZr_x.