Electronic Band Structure Effects in the Stopping of Protons in Copper

TL;DR

This study uses advanced computational methods to analyze how the electronic band structure of copper influences proton stopping power across a wide velocity range, revealing complex behaviors at low velocities.

Contribution

It provides the first ab initio analysis of electronic stopping in copper, highlighting the impact of band structure and non-linear effects on proton energy loss.

Findings

Quantitative agreement with experimental data for off-channeling trajectories.

Identification of a superlinear velocity dependence (power ~1.5) in a specific velocity range.

Band-structure effects significantly influence the low-velocity limit of electronic stopping.

Abstract

We present an ab initio study of the electronic stopping power of protons in copper over a wide range of proton velocities $v = 0.02-10~\mathrm{a.u.}$ where we take into account non-linear effects. Time-dependent density functional theory coupled with molecular dynamics is used to study electronic excitations produced by energetic protons. A plane-wave pseudopotential scheme is employed to solve the time-dependent Kohn-Sham equations for a moving ion in a periodic crystal. The electronic excitations and the band structure determine the stopping power of the material and alter the interatomic forces for both channeling and off-channeling trajectories. Our off-channeling results are in quantitative agreement with experiments, and at low velocity they unveil a crossover region of superlinear velocity dependence (with a power of $\sim 1.5$) in the velocity range $v = 0.07-0.3~\mathrm{a.u.}$, which we associate to the copper crystalline electronic band structure. The results are rationalized by simple band models connecting two separate regimes. We find that the limit of electronic stopping $v\to 0$ is not as simple as phenomenological models suggest and it plagued by band-structure effects.