Layered multiple scattering approach to Hard X-ray photoelectron diffraction: theory and application
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F25%3A00638984" target="_blank" >RIV/68378271:_____/25:00638984 - isvavai.cz</a>
Alternative codes found
RIV/49777513:23640/25:43976387
Result on the web
<a href="https://hdl.handle.net/11104/0369515" target="_blank" >https://hdl.handle.net/11104/0369515</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1038/s41524-025-01653-y" target="_blank" >10.1038/s41524-025-01653-y</a>
Alternative languages
Result language
angličtina
Original language name
Layered multiple scattering approach to Hard X-ray photoelectron diffraction: theory and application
Original language description
Photoelectron diffraction (PED) is a powerful technique for resolving surface structures with subangstrom 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.n
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
npj Computational Materials
ISSN
2057-3960
e-ISSN
2057-3960
Volume of the periodical
11
Issue of the periodical within the volume
1
Country of publishing house
GB - UNITED KINGDOM
Number of pages
15
Pages from-to
159
UT code for WoS article
001498539600006
EID of the result in the Scopus database
2-s2.0-105006789478