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 effic...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 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.展开更多
基金This work was supported by the Air Force Office of Scientific Research through the Young Investigator Program,grant FA9550-18-1-0280J.-J.Z.was supported by the National Science Foundation under grant number ACI-1642443+1 种基金which provided for code development,and CAREER-1750613which provided for part of the theory development.J.P.acknowledges support by the Korea Foundation for Advanced Studies。
文摘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 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.
