%0 Report
%A Kordt, Pascal
%T Single-site Green-function of the Dirac equation for full-potential electron scattering
%V 34
%I RWTH Aachen
%V Diplom (Univ.)
%C Jülich
%M PreJuSER-21592
%@ 978-3-89336-760-3
%B Schriften des Forschungszentrums Jülich. Schlüsseltechnologien / Key Technologies
%P 138 S.
%D 2011
%Z Record converted from JUWEL: 18.07.2013
%Z RWTH Aachen, Diss., 2011
%X I present an elaborated analytical examination of the Green function of an electron scattered at a single-site potential, for both the Schrödinger and the Dirac equation, followed by an efficient numerical solution, in both cases for potentials of arbitrary shape without an atomic sphere approximation. A numerically stable way to calculate the corresponding regular and irregular wave functions and the Green function is via the angular Lippmann-Schwinger integral equations. These are solved based on an expansion in Chebyshev polynomials and their recursion relations, allowing to rewrite the Lippmann-Schwinger equations into a system of algebraic linear equations. Gonzales et al. developed this method for the Schrödinger equation, where it gives a much higher accuracy compared to previous perturbation methods, with only modest increase in computational effort. In order to apply it to the Dirac equation, I developed relativistic Lippmann-Schwinger equations, based on a decomposition of the potential matrix into spin spherical harmonics, exploiting certain properties of this matrix. The resulting method was embedded into a Korringa-Kohn-Rostoker code for density functional calculations. As an example, the method is applied by calculating phase shifts and the Mott scattering of a tungsten impurity.
%F PUB:(DE-HGF)15
%9 Internal Report
%U https://juser.fz-juelich.de/record/21592