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PUBLICATIONS

Debye-Waller Effects in Bethe-Salpeter Calculations

Published

Author(s)

Eric Shirley, Joseph Woicik

Abstract

We present a method to incorporate Debye-Waller effects on core-excitation spectra in methods other than real-space multiple scattering formulations. The method draws ideas from multiple-scattering theory to realize effects of variations in interatomic distances, and the method accomplishes this without benefit of the atom-by-atom nature in which multiple-scattering calculations are formulated. We test the method in four metals and one semiconductor over a range of temperatures and compare all theoretical results to experiment. The method is agnostic regarding the source of interatomic distance information, and it should be applicable to a wide range of systems, including systems without crystalline periodicity.
Citation
Radiation Physics and Chemistry
Volume
220
Pub Type
Journals

Download Paper

https://doi.org/10.1016/j.radphyschem.2024.111709
Local Download

Keywords

Bethe-Salpeter, Debye-Waller, Extended X-ray Absorptio Fine Structure, semiconductor, x-ray
Spectroscopy, Physics and Modeling and computational material science

Citation

Shirley, E. and Woicik, J. (2024), Debye-Waller Effects in Bethe-Salpeter Calculations, Radiation Physics and Chemistry, [online], https://doi.org/10.1016/j.radphyschem.2024.111709, https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=956978 (Accessed October 20, 2025)

Issues

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Created March 3, 2024, Updated October 7, 2024
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