Berlin 2015 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 28: Poster Session II

MM 28.4: Poster

Dienstag, 17. März 2015, 18:30–20:30, Poster E

Exact models and numerics for the relativistic single-site scattering problem — •Matthias Geilhufe¹, Steven Achilles², Markus Arthur Koebis³, Martin Arnold³, Ingrid Mertig^{2, 1}, Wolfram Hergert², and Arthur Ernst^4,1 — ¹Max-Planck-Institut für Mikrostrukturphysik, Halle, Germany — ²Institut für Physik, Martin-Luther-Universität Halle-Wittenberg, Halle, Germany — ³Institut für Mathematik, Martin-Luther-Universität Halle-Wittenberg, Halle, Germany — ⁴Wilhelm-Ostwald-Institut für Physikalishe und Theoretishe Chemie, Universität Leipzig, Leipzig, Germany

The Korringa-Kohn-Rostoker Green function method (KKR) based on density functional theory is a powerful tool for electronic structure calculations. For the discussion of spin-orbit coupling driven phenomena e.g. on surfaces a fully-relativistic treatment within the full-potential approximation [1] is necessary. The numerical solution of the fully relativistic single-site scattering will be discussed for the Coulomb and the Mathieu potential. In this context, the solution of the fully-relativistic full-potential single-site scattering problem using integral equations is compared with a direct solution of the differential equations via various methods. The advantages and disadvantages of the used methods will be discussed and proposals for accurate and efficient methods will be given.

[1] T. Huhne et al., PRB 58, 16, 10236 (1998)