The influence of boron impurities on the electronic states and magnetic behaviour of BCC iron: self-consistent LMTO recursion calculations

The generalization of the tight-binding linear-muffin-tin-orbital recursion method for impurity electronic-structure calculations, which takes into account the influence of the nearest-neighbour atoms in a self-consistent way, is presented. The calculations for B impurities in bcc Fe have been performed and used for the investigation of magnetic behaviour of Fe atoms in four nearest-neighbour shells. It is shown that the impurity significantly influences the states of first coordination shell atoms, but does not significantly change their magnetic moments. The mechanisms of magnetic interactions between the impurity and the matrix are discussed, based on the calculated results.