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arXiv · 2009.08699

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

Arnaud Lorin·Matteo Gatti·Lucia Reining·Francesco Sottile
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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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Arnaud Lorin, Matteo Gatti, Lucia Reining, Francesco Sottile. 2020-09-18. First-principles study of excitons in the optical spectra of silver chloride. https://doi.org/10.1103/physrevb.104.235149

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