Ab Initio Charge Transport in the Polaron Regime in Transition Metal Oxides

ORAL

Abstract

Strong electron-phonon (e-ph) interactions lead to the formation of polarons, quasiparticles consisting of an electron carrying a phonon cloud. Polaron formation lowers the mobility and greatly affects charge transport in transition metal oxides and other polar compounds. Here, we develop a many-body ab initio approach to compute charge transport including polaron effects. We apply our approach to the two perovskite oxides BaSnO3 and SrTiO3, and analyze in detail how and why polaron formation affects charge transport in these materials. The calculations are connected with our recent work on SrTiO3, where, using the Boltzmann Transport equation with lowest-order e-ph scattering, we accurately predicted the temperature dependence of the mobility in SrTiO3 [1], whose absolute value was however higher than experiment. We show how including polaron effects can correct the lowest-order result, improving agreement with experiment.

[1] J.-J. Zhou, O. Hellman, and M. Bernardi, arXiv:1806.05775 (2018).

*This work was supported by the Joint Center for Artificial Photosynthesis, a DOE Energy Innovation Hub, supported through the Office of Science of the U.S. Department of Energy under Award Number DE-SC0004993.

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Presenters

  • Jin-Jian Zhou

    • Caltech
    • Applied Physics and Materials Science, California Institute of Technology
    • Applied Physics and Materials Science, Caltech

Authors

  • Jin-Jian Zhou

    • Caltech
    • Applied Physics and Materials Science, California Institute of Technology
    • Applied Physics and Materials Science, Caltech

  • Marco Bernardi

    • Applied Physics and Materials Science, Caltech
    • Caltech
    • Department of Applied Physics and Materials Science, Caltech
    • Applied Physics and Materials Science, California Institute of Technology