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.
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Presenters
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Donghwan Kim
University of Texas at Austin
Authors
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Donghwan Kim
University of Texas at Austin
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Jon Lafuente-Bartolome
University of the Basque Country UPV/EHU, University of the Basque Country, University of Texas at Austin
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Chao Lian
University of Texas at Austin
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Sabyasachi Tiwari
UT Austin, University of Texas at Austin
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Feliciano Giustino
University of Texas at Austin