A fully ab initio approach to inelastic atom-surface scattering

We introduce a fully ab initio theory for inelastic scattering of any atom from any surface exciting single phonons, and apply the theory to helium scattering from Nb(100). The key aspect making our approach general is a direct first-principles evaluation of the scattering atom-electron vertex. By c...

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Bibliographic Details
Published in:arXiv.org 2023-11
Main Authors: Kelley, Michelle M, Ravishankar Sundararaman, Arias, Tomás A
Format: Article
Language:English
Subjects:
Atomic beams
First principles
Helium scatter
Inelastic scattering
Online Access:Get full text
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Summary:We introduce a fully ab initio theory for inelastic scattering of any atom from any surface exciting single phonons, and apply the theory to helium scattering from Nb(100). The key aspect making our approach general is a direct first-principles evaluation of the scattering atom-electron vertex. By correcting misleading results from current state-of-the-art theories, this fully ab initio approach will be critical in guiding and interpreting experiments that adopt next-generation, non-destructive atomic beam scattering.
ISSN:2331-8422