文档介绍：Fully Relativistic Band Structure Calculations
for ic Solids – Formalism and Application
H. Ebert
Institut f¨ur Phys. Chemie, Univ. M¨unchen, Butenandtstr. 5-13, D-81377 M¨unchen
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 ic solids. In addition, these also demonstrate
the tremendous flexibility of band structure schemes based on the Green’s function
formalism.
1 Introduction
Relativistic influences on the electronic properties of solids are known for quite
a long time. One of the most prominent examples for these is the position of the
optical absorption edge of Au. Compared to that of Ag this is higher in energy
giving rise to the characteristic yellow colour of Au [1]. Another example is the
relativistic contraction of s-type electronic shells, that has important consequen-
ces even in chemistry[2]. In the case of Au this leads to the existence of Au −-ions
in pounds CsAu and RbAu, while corresponding pounds are not
found. One of the earlyhints for the importance of spin-orbit coupling for the
electronic band structure of solids stems from X-rayabsorption experiments. Na-
mely, it was ob