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arXiv · 1905.03414

Predicting charge transport in the presence of polarons: The beyond-quasiparticle regime in SrTiO$_{\mathrm{3}}$

Jin-Jian Zhou·Marco Bernardi
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Abstract

In materials with strong electron-phonon ($e$-ph) interactions, the electrons carry a phonon cloud during their motion, forming quasiparticles known as polarons. Predicting charge transport and its temperature dependence in the polaron regime remains an open challenge. Here, we present first-principles calculations of charge transport in a prototypical material with large polarons, SrTiO$_{3}$. Using a cumulant diagram-resummation technique that can capture the strong $e$-ph interactions, our calculations can accurately predict the experimental electron mobility in SrTiO$_{3}$ between 150$-$300 K. They further reveal that for increasing temperature the charge transport mechanism transitions from band-like conduction, in which the scattering of renormalized quasiparticles is dominant, to a beyond-quasiparticle transport regime governed by incoherent contributions due to the interactions between the electrons and their phonon cloud. Our work reveals long-sought microscopic details of charge transport in SrTiO$_{3}$, and provides a broadly applicable method for predicting charge transport in materials with strong $e$-ph interactions and polarons.

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Jin-Jian Zhou, Marco Bernardi. 2019-05-09. Predicting charge transport in the presence of polarons: The beyond-quasiparticle regime in SrTiO$_{\mathrm{3}}$. https://doi.org/10.1103/physrevresearch.1.033138

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