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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.
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 10, 2025)