Impurity Effect on Charge and Spin Density in α-Fe - Comparison between Cellular Model, Ab Initio Calculations and Experiment

The influence of the impurity substituted on the regular site in the BCC α-Fe on charge and spin density on the adjacent iron nuclei has been studied by the ab initio method within framework of the full-potential linearized augmented plane-wave formalism applying density functional theorem. Results were correlated with the phenomenological cellular atomic model of Miedema and van der Woude and with the Moessbauer spectroscopy experimental data. (authors)