First-principles many-body calculations of polarons in alkali halides and alkaline-earth oxides: Band gap renormalization

ORAL

Abstract

We investigate band gap renormalization in alkali halides and alkaline-earth oxides using the first-principles many-body theory of polarons by Lafuente-Bartolome et. al [Phys. Rev. B 106, 075119 (2022); Phys. Rev. Lett. 129, 076402 (2022)]. This method correctly captures the band gap changes induced by electron-phonon interactions by accounting for not only the standard many-body perturbation theory contributions (Fan-Migdal and Debye-Waller self-energies), but also polaronic effects. We will also discuss the trends in various physical quantities, including energy renormalization and effective mass, across different materials within the alkali halides and alkaline-earth oxides groups.

*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

    • University of Texas at Austin

Authors

  • Donghwan Kim

    • University of Texas at Austin

  • Jon Lafuente-Bartolome

    • University of the Basque Country UPV/EHU
    • University of the Basque Country
    • University of Texas at Austin

  • Chao Lian

    • University of Texas at Austin

  • Sabyasachi Tiwari

    • UT Austin
    • University of Texas at Austin

  • Feliciano Giustino

    • University of Texas at Austin