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Large Many-Electron Effects in the Temperature-Dependent Electron-Phonon Renormalization of Semiconductor Band Gaps
Phys. Rev. Lett. 136, 216401 – Published 26 May, 2026
DOI: https://doi.org/10.1103/6m5p-mmg3
Abstract
We investigate from first principles the temperature-dependent electron-phonon (-ph) renormalization of the fundamental band gaps of diamond, silicon, and gallium phosphide, with many-electron self-energy effects included, using the and perturbation theory methods for the band energy and -ph coupling, respectively. Our results show that the -ph renormalization of band gaps is enhanced by at the level compared to results obtained with density functional theory (DFT) and density functional perturbation theory for all three materials. Moreover, the temperature dependence of the band gaps predicted by and perturbation theory shows excellent agreement with experimental measurements, with significant improvements from results at the DFT level. Our analysis reveals nonuniform self-energy corrections, both in the -ph coupling from different phonon modes and in the phonon-induced contributions (the Fan-Migdal and Debye-Waller terms) to the electron self-energy. Our findings emphasize the crucial role of many-electron effects in the temperature-dependent -ph renormalization of band gaps and highlight the necessity of including self-energy effects going beyond standard DFT approaches for accurate descriptions of -ph phenomena.
Physics Subject Headings (PhySH)
synopsis
A More Accurate Prediction of Band-Gap Energies
A computational framework captures the influence of many-body effects on semiconductor band gaps.
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