Grid-Free Evaluation of Phonon-Limited Electronic Relaxation Times and Transport Properties
arXiv:2503.19732 · doi:10.1016/j.cpc.2025.109583
Abstract
Present calculations of electrical transport properties of materials require evaluations of electron-phonon coupling constants on dense predefined grids of electron and phonon momenta and performing the sums over these momenta. In this work, we present the methodology for calculation of carrier relaxation times and electrical transport properties without the use of a predefined grid. The relaxation times are evaluated by integrating out the delta function that ensures energy conservation and performing an average over the angular components of phonon momentum. The charge carrier mobility is then evaluated as a sum over appropriately sampled electronic momenta. We illustrate our methodology by applying to the Fr{ö}hlich model and to a real semiconducting material ZnTe. We find that rather accurate results can be obtained with a modest number of electron and phonon momenta, on the order of one hundred each, regardless of the carrier effective mass.
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