Zpět
Layered multiple scattering approach to Hard X-ray photoelectron diffraction: theory and application
| Citace: |
VO, P.; TKACH, O.; TRICOT, S.; SÉBILLEAU, D.; BRAUN, J.; PULKKINEN, AIO.; WINKELMANN, A.; FEDCHENKO, O.; LYTVYNENKO, Y.; VASILYEV, D.; ELMERS, H.; SCHÖNHENSE, G.; MINÁR, J. Layered multiple scattering approach to Hard X-ray photoelectron diffraction: theory and application. npj Computational Materials, 2025, roč. 11, č. 1, s. nestránkováno. ISSN 2057-3960.
|
|---|---|
| Druh: | ČLÁNEK |
| Jazyk publikace: | eng |
| Anglický název: | Layered multiple scattering approach to Hard X-ray photoelectron diffraction: theory and application |
| Rok vydání: | 2025 |
| Autoři: | Phuc Vo MSc , Olena Tkach , Sylvain Tricot , Didier Sébilleau , Jürgen Braun , Aki Ismo Olavi Pulkkinen D.Sc. , Aimo Winkelmann , Olena Fedchenko , Yaryna Lytvynenko , Dmitry Vasilyev , Hans-Joachim Elmers , Gerd Schönhense , prof. Dr. Jan Minár |
| Abstrakt EN: | 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. |
| Klíčová slova |
Zpět