Ab initio electron-defect interactions using Wannier functions

Abstract

AbstractComputing electron–defect (e–d) interactions from first principles has remained impractical due to computational cost. Here we develop an interpolation scheme based on maximally localized Wannier functions (WFs) to efficiently compute e–d interaction matrix elements. The interpolated matrix elements can accurately reproduce those computed directly without interpolation and the approach can significantly speed up calculations of e–d relaxation times and defect-limited charge transport. We show example calculations of neutral vacancy defects in silicon and copper, for which we compute the e–d relaxation times on fine uniform and random Brillouin zone grids (and for copper, directly on the Fermi surface), as well as the defect-limited resistivity at low temperature. Our interpolation approach opens doors for atomistic calculations of charge carrier dynamics in the presence of defects.