Computing 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 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.
@article{arxiv.1910.14516,
title = {Ab initio electron-defect interactions using Wannier functions},
author = {I-Te Lu and Jinsoo Park and Jin-Jian Zhou and Marco Bernardi},
journal= {arXiv preprint arXiv:1910.14516},
year = {2020}
}