A calculation of the electronic structure of an impurity atom of a non-transition element in ferromagnetic iron

The electronic structure of an impurity atom of a non-transition element (Al, Ga, Si, Ge and Sn) in ferromagnetic iron was calculated from first principles. The calculated change in the saturation magnetization due to an impurity atom, Delta m, is in good agreement with experimental data. Detailed discussions are given on the underlying mechanism of some systematic trends in the changes of Delta m with the kind of impurity atoms, and on different behaviour of Delta m in iron-based and nickel-based alloys. A qualitative interpretation is given to the observed Delta m in ferromagnetic binary alloys due to the addition of Al. Brief discussions are also given on the specific heat and on the soft X-ray emission spectra.