Electronic structure of disordered α-FeMn alloys

Abstract

Cluster calculations were performed with the first-principles discrete variational method, in the LSD approximation and spin-polarized case, to investigate the electronic structure of the ferromagnetic disordered α-FeMn alloys. We investigated the effect on the local magnetic properties at iron sites of the introduction of Mn atoms in their first and second neighborhoods. The calculated magnetic moment and hyperfine magnetic field ( H c) for an isolated Mn atom in a bcc iron host were obtained as −3.15 μ B and −230 kG, respectively, in good agreement with experimental results.