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DS: Fachverband Dünne Schichten

DS 19: Poster I: Multiferroics (jointly with MA, DF, KR, TT), Spins in organic materials (jointly with MA), FePt Nanoparticles (jointly with MA, MM)

DS 19.49: Poster

Tuesday, March 27, 2012, 12:15–15:15, Poster A

Green function of the single-site full-potential scattering problem including scalar-relativistic and spin-orbit effects — •David Bauer, Phivos Mavropoulos, Rudolf Zeller, and Stefan Blügel — Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, D-52425 Jülich

We present a method for the solution of the scalar-relativistic equation for a finite-range non-spherical potential and with the option of including spin-orbit coupling. Our scope is to determine the Green function for the single-site scattering problem, which is used in the multiple-scattering Korringa-Kohn-Rostoker Green function method for electronic structure calculations of impurity atoms embedded in a crystalline host.
The Green function can be written in a semi-separable form where the regular and irregular radial solutions of the scalar-relativistic operator are used. Also the right- and left-hand-side solutions are needed, which are not necessarily identical and can differ for example when including spin-orbit coupling as a pertubative term. The radial functions are calculated by a direct solution of a generalized Lippmann-Schwinger (LS) integral equation by employing a Chebyshev expansion. To save computational time, we proceed in a two step approach. First a LS equation is solved for the spherically symmetric case. The result is used to determine the Green function of the spherical problem, which in a second step is used in a new LS equation that includes non-spherical and spin-orbit terms. The latter has a special structure which allows a reduction of the computational time.