Dresden 2017 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 79: Electronic Structure of Surfaces: Spectroscopy, Surface States I
O 79.12: Vortrag
Mittwoch, 22. März 2017, 18:00–18:15, WIL C307
AiiDA Workflows with FLEUR for X-ray photoemission Spectroscopy — •Jens Bröder1,2, Gregor Michalicek1, Daniel Wortmann1, Rudi Koslowski2, Christian Linsmeier2, and Stefan Blügel1 — 1Peter 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 plugin 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 photoemission (XPS) spectra of pure materials for surface science.
One workflow calculates CLS in the initial state approximation of bulk and slab geometries. An other workflow uses super cell core-hole calculations to extract binding energies. Their first application will be the simulation of materials relevant for research on plasma wall interaction (PWI) in fusion. First results of different methods are compared to recent experimental data.
We acknowledge financial support in part from MAX (Materials design at the eXascale) Horizon 2020 EINFRA-5.
[1] www.flapw.de [2] G. Pizzi, et al. Comp. Mat. Sci. 111, 218-230 (2016)