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Although atomic diffusion on metal surfaces under high electric fields hasbeen studied theoretically and experimentally since the 1970s, its accurate andquantitative theoretical description remains a significant challenge. In ourprevious work, we developed a theoretical framework that describes the atomicdynamics on metal surfaces in the presence of an electric field in terms of thelocal polarization characteristics of the surface at the vicinity of a movingatom. Here, we give a deeper analysis of the physics underlying this framework,introducing and rigorously defining the concept of the effective polarizationcharacteristics (permanent dipole moment $\mu$ and polarizability $\alpha$) ofa moving atom on a metal surface, which are shown to be the relevant atomicquantities determining the dynamics of a moving atom via a compact equation. Weuse density functional theory (DFT) to calculate $\mu$ and $\alpha$ of a Wadatom moving on a W {110} surface, where additional adatoms are present in itsvicinity. We analyze the dependence of $\mu$ and $\alpha$ and hence themigration barriers under electric fields on the local atomic environments (LAE)of an adatom. We find that the LAE significantly affects $\mu$ and $\alpha$ ofa moving atom in the limited cases we studied, which implies that furthersystematic DFT calculations are needed to fully parameterize surface diffusionin terms of energy barriers for long-term large scale simulations, such as ourrecently developed Kinetic Monte Carlo model for surface diffusion underelectric field.

Polarization characteristics of adatoms self-diffusing on metal surfaces under high electric fields