Proceedings of nanoGe Fall Meeting19 (NFM19)
DOI: https://doi.org/10.29363/nanoge.nfm.2019.040
Publication date: 18th July 2019
Perovskite materials typically exhibit soft phonon modes associated with phase transitions and electron-phonon interactions strong enough to lead to the formation of polarons. The presence of polarons and soft modes makes first-principles calculations of charge transport in perovskite materials highly challenging. This talk will discuss new approaches for treating the electron-phonon coupling due to soft phonon modes in perovskites, as well as a cumulant diagram-resummation approach for rigorously computing the carrier mobility in the large polaron regime. We apply these approaches to cubic SrTiO3 perovskite as a paradigmatic case, analyzing in detail soft mode and beyond-quasiparticle polaron contributions to charge transport. These advances lead to the first accurate ab initio prediction of the temperature dependence [1] and absolute value [2] of the mobility in SrTiO3, providing long-sought microscopic details about strong electron-phonon coupling and charge transport in perovskite materials. We discuss application of these concepts to halide perovskites, for which we will show preliminary results if time permits.
[1] J.-J. Zhou, O. Hellman, M. Bernardi, "Electron-Phonon Scattering in the Presence of Soft Modes and Electron Mobility in SrTiO3 Perovskite from First Principles."
Physical Review Letters 121, 226603 (2018)
[2] J.-J. Zhou, M. Bernardi, "Unveiling the Origin of Charge Transport in SrTiO3 Beyond the Quasiparticle Regime." Preprint: arxiv 1905.03414
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