Berlin 2018 – scientific programme

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DS: Fachverband Dünne Schichten

DS 17: Poster Session I

DS 17.37: Poster

Tuesday, March 13, 2018, 18:15–20:15, Poster B

Fully relativistic ab initio calculations based on the layer Korringa-Kohn-Rostoker method — •Andreas Held, Voicu Popescu, Jürgen Braun, and Hubert Ebert — Department Chemie, Ludwig-Maximilians-Universität München

Understanding the physics of systems with reduced dimensions (multilayer, 2d-materials, surfaces) is a crucial factor for the development of new electronic devices. For this purpose, a computationally extremely efficient and formally robust method, the layer Korringa-Kohn-Rostoker (LKKR) method, has been proposed by MacLaren and Pendry [1]. The scheme is hardly used in particular in its relativistic representation in dealing with the calculations for the electronic structure and transport properties. We included the LKKR scheme in our fully relativistic spin-polarized KKR code [2] that allows us to investigate the impact of relativistic effects like spin-orbit coupling onto layered systems. An implementation of the coherent potential approximation (CPA) allows the evaluation of disorder effect in alloys. With the so-called alloy-analogy [3] model finite temperatures can be treated with lattice vibrations and spin fluctuations.

[1] J.M. MacLaren et al., Phys. Rev. B 40, 12164 (1989);  J.M. MacLaren et al., Comp. Phys. Comm. 60, 365 (1990). [2] H. Ebert et al., Rep. Prog. Phys. 74, 096501 (2011). [3] H. Ebert et al., Phys. Rev. B 91, 165132 (2015).