Electronic structures and magnetic properties of 3d and 4d transition-metal impurities in ferromagnetic Fe

Abstract

Employing the self-consistent local approach, the tight-binding linear-muffin-tin orbital recursion method. we have investigated the electronic structures and the magnetic properties of 3d and Id transition-metal (TM) impurities in ferromagnetic bce Fe. In both 3d and id TM impurities, virtual bound states appear and are characterized by a high density of states in the energy spectrum. The characters of the stales are studied by calculating the bond order between interacting orbitals. For early TM impurities, the states at the impurity sites have more antibonding characters, while the states at neighboring Fe sites have more bonding characters. For late TSI impurities, the situation is reversed. Late TM impurities of both the 3d and the 4d TM series hale the same magnetic ordering as the host Fe atoms whereas early TM impurities have magnetic moments antiparallel to that uf the host. As for the Mn impurity, an inward relaxation of neighboring Fe atoms stabilizes the antiferromagnetic ordering with respect to the host. In the case of the 4d TM impurities, we must consider a hybridization of longer range interaction to determine the magnetic moments and the charge redistributions. in contrast to the case of 3d TM impurities.