First-principles study of excitons in the optical spectra of silver chloride

Abstract

Silver chloride is a material that has been investigated and used for many decades. Of particular interest are its optical properties, but only few fundamental theoretical studies exist. We present first-principles results for the optical properties of AgCl, obtained using time-dependent density functional theory and many-body perturbation theory. We show that optical properties exhibit strong excitonic effects, which are correctly captured only by solving the Bethe-Salpeter equation starting from quasiparticle self-consistent GW results. Numerical simulations are made feasible by using a model screening for the electron-hole interaction in a way that avoids the calculation of the static dielectric constant. A thorough analysis permits us to discuss localization in bright and dark excitons of silver chloride.

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• Pseudopotential Bethe-Salpeter calculations for shallow-core x-ray absorption near-edge structures: excitonic effects in Al2O3