Electron-Surface Scattering from First Principles

Electron-surface scattering is important to many transport phenomena and practical applications. Currently most studies use simplified models, which suffer from limited accuracy and predictive capability, impeding microscopic understanding and effective prediction. Here we present a fully ab initio approach to accurately calculate the electronic transport with surface scattering. As an example, we apply this approach to investigate electronic transport in Cu films, whose poor conductance at thin thicknesses limits the miniaturization of electronic devices. Interestingly, we find that contrary to common belief, the compact surface (111) exhibits stronger scattering than the open surface (001), which can be explained by the structure of Fermi surface. Our method can be extended to study interface scattering