Electronic and Magnetic Structure of B.C.C. FeMn Alloys

The first principle discrete variational method in the local density approximation is employed to calculate the electronic and magnetic properties of 15‐atom clusters representing b.c.c. FeMn alloys. The occupation numbers and local densities of states are found to be unaffected by alloying in the case of paramagnetic clusters. When spin polarization is included the local magnetic moments at Fe sites are found to depend on the number of neighbouring Mn atoms and the FeMn coupling. The local moment components E_g and T_2g at a site show different orientations. This is explained in terms of coupling T_2g moments to nearest neighbours and of E_g moments to next‐nearest neighbours. The average magnetic moment and hyperfine field were calculated and compared with experimental data.