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 31, 2024)
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Debye-Waller Effects in Bethe-Salpeter Calculations
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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
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Keywords
Bethe-Salpeter, Debye-Waller, Extended X-ray Absorptio Fine Structure, semiconductor, x-ray
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Created March 3, 2024, Updated October 7, 2024