Dresden 2020 – scientific programme
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O: Fachverband Oberflächenphysik
O 71: Electronic Structure of Surfaces I
O 71.2: Talk
Wednesday, March 18, 2020, 15:30–15:45, REC C 213
Computation of photoelectron matrix elements for angle-resolved photoemission spectroscopy from first principles — •Ji Hoon Ryoo1,2,3 and Cheol-Hwan Park1,2,3 — 1Department of Physics and Astronomy, Seoul National University, Seoul 08826, Korea — 2Center for Correlated Electron Systems, Institute for Basic Science, Seoul 08826, Korea — 3Center for Theoretical Physics, Seoul National University, Seoul 08826, Korea
Despite the ever-growing role of photoemission spectroscopy in investigating electronic structure of molecules, bulk crystals and their surfaces, calculation of photoemission intensities is, although possible, considered far more difficult than conventional calculations of electronic structures near the Fermi energy. The main reason for the difficulty lies in obtaining electronic structure at energies far higher than the vacuum level, and thus photoelectron states are often approximated as plane-wave-like states [1]. However, several calculations using the KKR method or the embedding method (e.g., Ref. 2 and 3, respectively) have shown that in many cases a more realistic description of photoelectron states beyond the plane-wave approximation is necessary for interpreting the results of spin- and angle-resolved photoemission experiments. We discuss a different method of computing photoemission matrix elements that incorporates final-state effects from first principles.
[1] Z.-H. Zhu et al., Phys. Rev. Lett. 110, 216401 (2013).
[2] J. Sánchez-Barriga et al., Phys. Rev. X 4, 011046 (2014).
[3] H. Bentmann et al., Phys. Rev. Lett. 119, 106401 (2017).