Berlin 2018 – scientific programme

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O: Fachverband Oberflächenphysik

O 47: Poster: Graphene - Electronic Properties, Structure, Adsorption, Intercalation and Doping (joint session O/TT)

O 47.4: Poster

Tuesday, March 13, 2018, 18:15–20:30, Poster A

Effect of the carbon 1s core hole on the polarized x-ray spectra of HOPG - theory and experiment — •Dominik Legut¹, Christine Jansing², Hans-Christoph Mertins², Andreas Gaupp², Peter M. Oppeneer³, Heiko Timmers⁴, and Hud Wahab⁴ — ¹IT4Innovations Center, VSB-TU Ostrava, 17.listopadu 15, CZ 70833 Ostrava, Czech Republic — ²FH Münster, Stegerwaldstr. 39, D-48565 Steinfurt, Germany — ³Dept. of Physics and Astronomy, Box 530, S-751 21 Uppsala, Sweden — ⁴Univ. of New South Wales Canberra, Australia

Bandstructure calculations using the WIEN2K code have been performed to study the polarized x-ray reflection spectra of highly oriented pyrolytic graphite (HOPG). Varying the amount of the included 1s core hole we find that the DFT calculations provide good agreement with experimentally obtained x-ray spectra [1]. The change of x-ray polarization upon reflection of linearly polarized synchrotron radiation can be become as huge as a birefringent rotation of polarization plane of up to 140^∘, and the polarization changes from linear to nearly fully circular polarization. The best calculated results are obtained for a partial core hole per excitation. The distinct contributions from the A and B sites of HOPG to the spectra are discussed as well.

Refereces: 1. C. Jansing et al, PRB 94, 045422 (2016).

This work was supported by CSF grant No. 17-27790S and Path to Exascale project No. CZ.02.1.01/0.0/0.0 /16_013/0001791.