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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.

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