Deformation potential extraction and mobility calculations in Silicon from first principles.

We present a first-principles framework to extract deformation potentials in Silicon based on density-functional theory (DFT) and density-functional perturbation theory (DFPT). We compute the electronic band structures, phonon dispersion relations, and electron-phonon matrix elements to extract deformation potentials for acoustic and optical phonons. The matrix elements clearly show the separation between intra- and inter-valley scattering in the conduction band, and quantify the strength of the scattering events in the heavy, light, and spit-off bands of the valence band.