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Excitons consist of electrons and holes held together by their attractiveCoulomb interaction. Although excitons are neutral excitations, spatialfluctuations in their charge density couple with the ions of the crystallattice. This coupling can lower the exciton energy and lead to the formationof a localized excitonic polaron, or even a self-trapped exciton in thepresence of strong exciton-phonon interactions. Here, we develop a theoreticaland computational approach to compute excitonic polarons and self-trappedexcitons from first principles. Our methodology combines the many-bodyBethe-Salpeter approach with density-functional perturbation theory, and doesnot require explicit supercell calculations. As a proof of concept, wedemonstrate our method for a compound of the halide perovskite family.

Excitonic polarons and self-trapped excitons from first-principles exciton-phonon couplings