Dresden 2020 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 26: Frontiers in Electronic-Structure Theory - Focus on Electron-Phonon Interactions II (joint session O/CPP/DS/HL)

CPP 26.2: Vortrag

Montag, 16. März 2020, 15:15–15:30, GER 38

The XPS limit within the one-step model of photoemission: temperature and photon energy effects — •Laurent Nicolaï1, Vladimir Strocov2, Juraj Krempaský2, Federico Bisti2, Jürgen Braun3, Hubert Ebert3, Charles Fadley4, Ajith Kaduwela5, Nicholas Pike6,7, Matthieu J. Verstraete7, and Ján Minár11Univiversity of West Bohemia, Plzeň, Czech Rep. — 2Paul Scherrer Institut, Villigen, Suisse — 3Ludwig-Maximilians-Universität, Germany — 4Berkeley, California, USA — 5University of California, USA — 6University of Oslo, Norway — 7Université de Liège & European Theoretical Spectroscopy Facility, Belgium

Angle-Resolved Photoemission Spectroscopy (ARPES) is the method of choice for characterising the electronic structure of a given material. A complete understanding of the experimental spectra requires theoretical analyses as well. However, the development of theoretical tools in order to reproduce experimental conditions remains, to this day, a challenge. Using the one-step model of photoemission[1] as implemented in the SPRKKR package[2], our calculations incorporate temperature- and phonon energy-dependent effects via inclusion of both bulk[3] and surface phonons. We also investigate the photon energy range over which the Angle-Integrated PhotoEmission (AIPES) spectra can be compared to the corresponding Weighed Density of States (WDOS).

[1] Braun, Rep. Prog. Phys. 59, 1267-1338 (1996), [2] H. Ebert, D. Ködderitzsch and J. Minár, Rep. on Prog. in Phys. 74, 096501 (2011), [3] L. Nicolaï and J. Minár, AIP Conf. Proc. 1996, 020033 (2018)

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