Ab Initio Prediction of a Negative Barkas Coefficient for Slow Protons and Antiprotons in LiF

Abstract

We report the ab initio prediction of a negative Barkas coefficient in lithium fluoride (LiF) insulator at low velocity (v < 0.25 a. u., E_(kin) ∼ 2 keV). The electronic stopping power of protons in LiF has been extensively studied both experimentally and theoretically because of a controversial threshold effect. While our time-dependent density-functional theory simulations confirm the presence of a velocity threshold below which the proton stopping power vanishes, our calculations demonstrate that the antiprotons do not experience such a threshold. The combination of those two contrasting behaviors gives rise to an unprecedented negative Barkas effect: the stopping power of antiprotons is larger than that of protons. We identify that the slow antiproton at close encounter destabilizes a p orbital of the F⁻ anion pointing toward the antiproton. This particular orbital becomes highly polarizable and hence contributes much to the stopping power.