Dresden 2017 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 34: Poster session II

MM 34.21: Poster

Dienstag, 21. März 2017, 18:30–20:30, P4

AiiDA Workflows with FLEUR for X-ray Photoelectron Spectroscopy — •Jens Bröder1,2, Gregor Michalicek1, Daniel Wortmann1, Rudi Koslowski2, Christian Linsmeier2, and Stefan Blügel11Peter Grünberg Institute (PGI-1) and Institute for Advanced Simulation (IAS-1), Forschungszentrum Jülich GmbH, 52425 Jülich, Germany — 2Institut für Energie- und Klimaforschung - Plasmaphysik, Forschungszentrum Jülich GmbH, 52425 Jülich, Germany

We present the plug-in of the all-electron DFT code FLEUR [1] to AiiDA [2] (Automated interactive Infrastructure and database for material science) and our first established workflows to calculate electron binding energies and core level shifts (CLS) of X-ray photoelectron spectroscopy (XPS) of pure materials for surface science.
One workflow calculates CLS in the initial state approximation of bulk and slab geometries. Another workflow uses super cell core-hole calculations to extract binding energies. Their first application will be on materials relevant for research on plasma wall interaction in fusion. First results of different methods are compared to recent experimental data.

We acknowledge partial support from the EU Centre of Excellence "MaX Materials Design at the Exascale" (Grant No. 676598).

G. Pizzi, et al. Comp. Mat. Sci. 111, 218-230 (2016)

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