Ab initio electron-defect interactions using Wannier functions

Abstract

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.

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Cited by in corpus (4)

• Structural, electronic, elastic, power and transport properties of $\beta$-Ga${}_2$O${}_3$ from first-principles
• Assessing the quality of relaxation-time approximations with fully-automated computations of phonon-limited mobilities
• Many-body theory of phonon-induced spin relaxation and decoherence
• High-field charge transport and noise in p-Si from first principles