Self-consistent spin-polarized relativistic approach to analysis of electron structure and magnetic properties of substitutional impurities in regular crystals

Within the framework of a relativistic spin-polarized LMTO-PhB method a calculation technique is proposed for electron structure of isolated substitutional impurity. The technique is based on matrix representation of one-centre scattering matrix that makes it possible to express scattering T-matrix in the form suitable for calculation in practice. To illustrate the approach proposed self-consistent calculations were accomplished for electron structure and equilibrium spin and orbital magnetic moments of 3d-metal magnetic impurities in BCC iron. A comparison with nonrelativistic calculations showed a decreased value of orbital moment, but this might be ignored for more heavy impurities. Applicability limits of the technique developed are determined