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. FeMn 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 FeMn coupling. The local moment components Eg and T2g at a site show different orientations. This is explained in terms of coupling T2g moments to nearest neighbours and of Eg moments to next‐nearest neighbours. The average magnetic moment and hyperfine field were calculated and compared with experimental data.
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics