A relativistic spin-polarised multiple-scattering theory, with applications to the calculation of the electronic structure of condensed matter

Abstract

A fully relativistic spin-polarised multiple-scattering theory is described for solving the fundamental Kohn--Sham equations of the relativistic spin-density functional theory. Particular attention is paid to calculating the Green functions for the Dirac-like equations occurring in the theory. Practical ways of evaluating the appropriate formulae are discussed and illustrated by explicit calculations of energy bands, density of states, and spin con- tribution to the magnetic moment in ferromagnetic iron. The difference between this fully relativistic theory and previous treatments of relativistic effects in magnetic materials is emphasised. Several physical applications of the method are suggested.