Electronic stopping power of protons in platinum: Direct valence and inner-shell-electron excitations from first-principles calculations

Abstract

The electronic energy loss of proton in platinum (Pt) is studied through nonadiabatic electron-ion coupling dynamic simulations within time-dependent density functional formalism. We have clarified the counterintuitive deviation from velocity proportionality due to the existence of kink velocity of the $d$ electron excitation for a slow proton moving in metal Pt, whose valence $d$ band indeed extends up above the Fermi energy. We have also quantitatively investigated the involvement of the host core electron excitation in the ion-target interaction, through monitoring the evolution of the bound electron number on a specific orbital of the host atom during the close encounter with the flying incident ion. It is found that the low-lying $5p$, $5s$, and $4f$ configuration excitations play significant roles in determining the profile of the stopping curve around and above the stopping maximum.