Unified approach to polarons and phonon-induced band structure renormalization

Abstract

Ab initio calculations of the phonon-induced band structure renormalization are currently based on the perturbative Allen-Heine theory and its many-body generalizations. These approaches are unsuitable to describe materials where electrons form localized polarons. Here, we develop a self-consistent, many-body Green's function theory of band structure renormalization that incorporates localization and self-trapping. We show that the present approach reduces to the Allen-Heine theory in the weak-coupling limit, and to total energy calculations of self-trapped polarons in the strong-coupling limit. To demonstrate this methodology, we reproduce the path-integral results of Feynman and diagrammatic Monte Carlo calculations for the Fröhlich model at all couplings, and we calculate the zero point renormalization of the band gap of an ionic insulator including polaronic effects.

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Cited by in corpus (5)

• Excitonic polarons and self-trapped excitons from first-principles exciton-phonon couplings
• Ab initio self-consistent many-body theory of polarons at all couplings
• Theory of excitonic polarons: From models to first-principles calculations
• Effect of spin-orbit coupling on the zero-point renormalization of the electronic band gap in cubic materials: First-principles calculations and generalized Fröhlich model
• Polarons in the Cubic Generalized Fröhlich Model: Spontaneous Symmetry Breaking