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Efficient Ab Initio Calculations of Electron-Defect Scattering and Defect-Limited Carrier Mobility
Electron-defect (-d) interactions govern charge carrier dynamics at low
temperature, where they limit the carrier mobility and give rise to phenomena
of broad relevance in condensed matter physics. Ab initio calculations of -d
interactions are still in their infancy, mainly because they require large
supercells and computationally expensive workflows. Here we develop an
efficient ab initio approach for computing elastic -d interactions, their
associated -d relaxation times (RTs), and the low-temperature defect-limited
carrier mobility. The method is applied to silicon with simple neutral defects,
such as vacancies and interstitials. Contrary to conventional wisdom, the
computed -d RTs depend strongly on carrier energy and defect type, and the
defect-limited mobility is temperature dependent. These results highlight the
shortcomings of widely employed heuristic models of -d interactions in
materials. Our method opens new avenues for studying -d scattering and
low-temperature charge transport from first principles.Comment: 11 pages, 5 figures, submitte
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