First-principles many-body calculations of polarons in materials

ORAL

Abstract

A polaron is a particle together with the induced polarization of the surrounding lattice. The description of a polaron in first principles started with Sio et. al. [Phys. Rev. B 99, 235139 (2019); Phys. Rev. Lett. 122, 246403 (2019)], and recently Lafuente-Bartolome et. al. developed the theory of first-principles many-body calculations of polarons at all couplings and applied it to LiF [Phys. Rev. B 106, 075119 (2022); Phys. Rev. Lett. 129, 076402 (2022)]. Based on these we can systematically calculate polaronic corrections to phonon-induced band energy renormalization beyond perturbation theory since we can apply the method to various different groups of materials with different strengths of electron-phonon interactions, calculating Fan-Migdal, Debye-Waller, polaron contributions to polaron formation energies. We also identify localized polaron wavefunctions and project them into Bloch wavefunction and normal modes.

* 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).

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Presenters

  • Donghwan Kim

    The University of Texas at Austin

Authors

  • Donghwan Kim

    The University of Texas at Austin

  • Jon Lafuente-Bartolome

    The University of Texas at Austin

  • Feliciano Giustino

    University of Texas at Austin, University of Texas