Asynchronous propagation of atomic force and excited electronic charge in GaAs under proton irradiation

The studies for the interaction of energetic particles with matter have greatly contributed to the exploration of material properties under irradiation conditions, such as nuclear safety, medical physics and aerospace applications. In this work, we theoretically simulate the non-adiabatic process for GaAs upon proton irradiation using time-dependent density functional theory, and find that the radial propagation of force on atoms and the excitation of electron in GaAs are non-synchronous process. We calculated the electronic stopping power on proton with the velocity of 0.1-0.6 a.u., agreement with the previous empirical results. After further analyzing the force on atoms and the population of excited electrons, we find that under proton irradiation, the electrons around the host atoms at different distances from the proton trajectories are excited almost simultaneously, especially those regions with relatively high charge density. However, the distant atoms have a significant hysteresis in force, which occurs after the surrounding electrons are excited. In addition, hysteresis in force and electron excitation behavior at different positions are closely related to the velocity of proton. This non-synchronous propagation reveals the microscopic dynamic mechanism of energy deposition into the target material under ion irradiation.