Ab initio many-body theory of polarons at all couplings

ORAL

Abstract

State-of-the-art ab initio theories to describe polarons in materials currently fall into two separate categories: the weak coupling perturbative methods that describe phonon-induced band structure renormalizations, and the strong coupling adiabatic techniques that capture polaron self-trapping effects. The transition region between these regimes remains unclear. In this talk we present a self-consistent many-body theory of polarons that captures both limits and the intermediate regime within a single unified framework. The connection with previous literature on polaron models will be established, and practical first-principles calculations of the zero-point renormalization of band gaps including polaron localization effects will be presented.

*This work was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award DE-SC0020129. Computational resources were provided by the Texas Advanced Computing Center (TACC) at The University of Texas at Austin, the National Energy Research Scientific Computing Center (a DOE Office of Science User Facility supported under Contract No. DE-AC02-05CH11231), and the Argonne Leadership Computing Facility (a DOE Office of Science User Facility supported under Contract DE-AC02-06CH11357).

Publication: Phys. Rev. Lett. 129, 076402 (2022), Phys. Rev. B 106, 075119 (2022)

Presenters

  • Jon Lafuente-Bartolome

    • The University of Texas at Austin
    • University of Texas at Austin

Authors

  • Jon Lafuente-Bartolome

    • The University of Texas at Austin
    • University of Texas at Austin
  • Chao Lian

    • University of Texas at Austin
    • The University of Texas at Austin
  • Weng Hong Sio

    • University of Macau
  • Idoia G Gurtubay

    • University of the Basque Country UPV/EHU
  • Asier Eiguren

    • University of the Basque Country UPV/EHU
  • Feliciano Giustino

    • University of Texas
    • University of Texas at Austin
    • The University of Texas at Austin