%0 Journal Article
%A Vo, Trung-Phuc
%A Tkach, Olena
%A Tricot, Sylvain
%A Sébilleau, Didier
%A Braun, Jürgen
%A Pulkkinen, Aki
%A Winkelmann, Aimo
%A Fedchenko, Olena
%A Lytvynenko, Yaryna
%A Vasilyev, Dmitry
%A Elmers, Hans-Joachim
%A Schoenhense, Gerd
%A Minár, Ján
%T Layered multiple scattering approach to Hard X-ray photoelectron diffraction: theory and application
%J npj computational materials
%V 11
%N 1
%@ 2057-3960
%C London
%I Nature Publ. Group
%M PUBDB-2025-04478
%P 159
%D 2025
%X Photoelectron diffraction (PED) is a powerful technique for resolving surface structures with sub-angstrom precision. At high photon energies, angle-resolved photoemission spectroscopy (ARPES) reveals PED effects, often challenged by small cross-sections, momentum transfer, and phonon scattering. X-ray PED (XPD) is not only an advantageous approach but also exhibits unexpected effects. We present a PED implementation for the spin-polarized relativistic Korringa-Kohn-Rostoker (SPRKKR) package to disentangle them, employing multiple scattering theory and a one-step photoemission model. Unlike conventional real-space approaches, our method uses a k-space formulation via the layer-KKR method, offering efficient and accurate calculations across a wide energy range (20-8000 eV) without angular momentum or cluster size convergence issues. Additionally, the alloy analogy model enables simulations of finite-temperature XPD and effects in soft/hard X-ray ARPES. Applications include modeling circular dichroism in angular distributions (CDAD) in core-level photoemission of Si(100) 2p and Ge(100) 3p, excited by 6000 eV photons with circular polarization. 
%F PUB:(DE-HGF)16
%9 Journal Article
%R 10.1038/s41524-025-01653-y
%U https://bib-pubdb1.desy.de/record/639384