The fate of atomic spin in atomic scattering off surfaces

TL;DR

This study investigates how atomic spin states evolve during scattering off surfaces using advanced quantum simulations, revealing competing electronic timescales and spin dynamics that depend on surface and atomic properties.

Contribution

It introduces a time-dependent quantum simulation approach to analyze atomic spin dynamics during surface scattering, highlighting the influence of electronic structure and nonadiabatic effects.

Findings

Final spin polarization depends on surface and atomic electronic structure

Competing electronic timescales govern spin dynamics

Nonadiabatic effects significantly influence scattering outcomes

Abstract

We explore model electron dynamics of an atom scattering off a surface within the time-dependent complete active space self consistent field (TD-CASSCF) approximation. We focus especially on the scattering of a hydrogen atom and its resulting spin-dynamics starting from an initially spin-polarized state. Our results reveal competing electronic time-scales that are governed by the electronic structure of the surface as well as the character of the atom. The timescales and nonadiabaticity of the dynamics are reported on by the final spin-polarization of the scattered atom, which may be probed in future experiments.