Density Functional Theory Study of Self-Diffusion on the (111) Surfaces of Ni, Pd, Pt, Cu, Ag and Au

The energy barriers for self-diffusion on the (111) surfaces of Ni, Pd, Pt, Cu, Ag, and Au are calculated using density functional theory. Also the effect of strain on the diffusion barriers is studied. Energy barriers calculated within the effective-medium theory are found to agree reasonably with the first principles calculations for the three noble metals. Including non-local corrections to the local density approximation for exchange and correlation is found to lower energy barriers by typically 0.04 eV.