Proton diffusion in crystalline silicon

Abstract

An ab initio molecular dynamics simulation of high-temperature proton diffusion in crystalline silicon is presented. This is the first time dynamical effects have been included explicitly in the simulation of this system. We find that the diffusion proceeds via a jumplike mechanism. Because of dynamical effects the diffusion path is substantially different from that inferred from static total-energy calculations. The calculated diffusion coefficient and its temperature dependencne are in good agreement with the available experimental data. It is suggested that scattering experiments may distinguish between different diffusion paths.