Bulletin of the American Physical Society
APS March Meeting 2020
Volume 65, Number 1
Monday–Friday, March 2–6, 2020; Denver, Colorado
Session F64: Transport, Superconductivity in SrTiO3, and Related Thin Films and Heterostructures
8:00 AM–11:00 AM,
Tuesday, March 3, 2020
Room: Mile High Ballroom 4E
Sponsoring
Unit:
DMP
Chair: Michele Kotiuga, Rutgers University, New Brunswick
Abstract: F64.00001 : Advances in computing charge carrier dynamics in oxides from first principles*
View Presentation Abstract
Presenter:
Jin-Jian Zhou
(Department of Applied Physics and Materials Science, California Institute of Technology)
Authors:
Jin-Jian Zhou
(Department of Applied Physics and Materials Science, California Institute of Technology)
Marco Bernardi
(Department of Applied Physics and Materials Science, California Institute of Technology)
This talk will discuss new approaches for treating electron-phonon coupling due to soft phonon modes, 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 and analyze in detail soft mode and polaron contributions to charge transport.
Our advances allow us to accurately predict the temperature dependence [1] and absolute value [2] of the mobility in SrTiO3, while providing long-sought microscopic details about the scattering mechanisms, bandstructure renormalization and beyond-quasiparticle features in the spectral function due to the strong electron-phonon coupling. Efforts to extend these calculations to a range of oxides and future application of these approaches to interfaces and heterostructures will be discussed
[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.” Phys. Rev. Lett. 121, 226603 (2018)
[2] J.-J. Zhou, M. Bernardi. "Predicting Charge Transport in the Presence of Polarons: The Beyond-Quasiparticle Regime in SrTiO3." Preprint: Arxiv 1905.03414.
*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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