Transition metal impurity effect on charge and spin density in iron: Ab initio calculations and comparison with Mössbauer data

Density functional theory was applied to study influence of the isolated impurity located on the regular site of the α-Fe crystal on the charge and spin density (hyperfine interactions) on the iron nucleus. Calculations were performed using both pseudopotential and the full potential methods. The scalar relativistic approximation was applied. Perturbations of the charge and spin density on iron were calculated for all d impurities soluble in iron and additionally for Ga impurity. It was found that impurities have measurable effect on the iron charge and spin density up to the second or third coordination shell depending on the impurity. Hyperfine parameters of iron adjacent to the impurity are affected by two intermixed physical mechanisms, i.e., the volume mismatch due to the impurity and electron band mixing caused by the electronic configuration of the impurity outer shells. Some correlations between ab initio calculations and Mössbauer experimental results are discussed. A table is provided with the parameters allowing calculate Mössbauer spectrum of the binary iron alloy with d impurity or Ga. On the other hand, provided parameters allow extraction from the Mössbauer data information about impurity concentration and eventual order.

► Hyperfine parameters have been calculated on the Fe nucleus in the vicinity of various impurities substituted in the α-Fe. ► Impurities have measurable effect on the Fe charge and spin density up to the second or third coordination shell. ► Table contains data allowing to calculate shape of the Mössbauer spectrum for the majority of the iron binary alloys.