$\textit{Ab initio}$ electron-phonon coupling theory of elastic helium atom scattering

TL;DR

This paper introduces an  initio approach to predict thermal attenuation in elastic helium atom scattering, accurately matching experimental data and revealing detailed contributions of phonon modes and surface properties.

Contribution

It presents a novel  initio method for analyzing helium atom scattering, providing detailed insights into surface phonon contributions and electron-phonon interactions.

Findings

Strong agreement with experimental data on Nb surfaces

Identified contributions of bulk, resonant, and surface phonons

Provided insights into surface dynamics and electron-phonon coupling

Abstract

We propose a fully $ \textit{ab initio} $ approach to predicting thermal attenuation in elastic helium atom scattering amplitudes, validated through strong agreement with experiments on Nb(100) and (3$\times$1)-O/Nb(100) surfaces. Our results reveal the relative contributions from bulk, resonant, and surface phonon modes, as well as from different surface mode polarizations, providing insights into differences between smooth and corrugated surfaces. These findings advance understanding of surface dynamics and electron-phonon coupling, laying groundwork for future studies on surface superconductivity.