Berlin 2012 – scientific programme

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DF: Fachverband Dielektrische Festkörper

DF 9: Poster I - Biomagnetism, FePt Nanoparticles, Magnetic Particles/Clusters, Magnetic Materials, Magnetic Semiconductors, Half-metals/Oxides, Multiferroics, Topological Insulators, Spin structures/Phase transitions, Electron theory/Computational micromagnetics, Magnetic coupling phenomena/Exchange bias, Spin-dependent transport, Spin injection/spin currents, Magnetization/Demagnetization dynamics, Magnetic measurement techniques

DF 9.49: 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.