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Updated: Jun 9, 2025

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Debye-Waller effects in Bethe-Salpeter calculations: Bridging the gap between XANES and EXAFS
Eric L Shirley1, Joseph C Woicik2
1Sensor Science Division, Physical Measurement Laboratory, NIST, Gaithersburg, MD, 20899, USA.
None:
We present a method to incorporate Debye-Waller effects on core-excitation spectra within frameworks other than real-space, multiple-scattering formulations. The method draws ideas used in 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.
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