Abstract
Using the self-consistent tight-binding-linear-muffin-tin-orbital (TB-LMTO) recursion method, we have investigated the rearrangement of electronic structures with the addition of both s, p-element (Al, Si, and P) and 3d-element impurities in bcc ferromagnetic Fe. We have obtained local density of states (LDOS), charge transfers, and magnetic moments. In the case of s, p-element impurities, we have found that the s-level LDOS at the impurity site has a dip in the vicinity of the bare d-level of the host, which is related to the Fano anti-resonance. We have also found that the simple dilution model for the impurity works well for Al, Si, and P impurity in Fe. As for transition metal (TM) impurities, we have found that early TM impurities (Ti-Cr) favor antiferromagnetic arrangements with respect to the host Fe spins, while late TM impurities (Mn-Ni) favor ferromagnetic arrangements.
