Fully Relativistic Band Structure Calculations for Magnetic Solids - Formalism and Application

Abstract

Relativistic effects, in particular the spin-orbit coupling, give rise for ma- gnetic systems to a great number of interesting and technologically important pheno- mena. The formal and technical aspects of corresponding fully relativistic theoretical investigations are reviewed. The properties of the underlying Dirac equation, set up within the framework of density functional theory (DFT) are discussed together with the Breit-interaction and Brooks’ orbital polarization mechanism. As an example for a corresponding band structure method, the Korringa-Kohn-Rostoker (KKR) Green’s function method is adopted. In particular, some technical aspects specific to this tech- nique are discussed. The numerous applications that will be presented are primarily meant to demonstrate the many different facets of relativistic – this means in general – of spin-orbit induced effects in magnetic solids. In addition, these also demonstrate the tremendous flexibility of band structure schemes based on the Green’s function formalism.