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:Physical review letters 2024-01, Vol.132 (1), p.016203-016203, Article 016203
Main Authors: Kelley, Michelle M, Sundararaman, Ravishankar, Arias, Tomás A
Format: Article
Language:English
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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, nondestructive atomic beam scattering.
ISSN:0031-9007
1079-7114
DOI:10.1103/PhysRevLett.132.016203