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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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Contributor : Francesco Sottile Connect in order to contact the contributor
Submitted on : Monday, May 9, 2022 - 2:48:00 PM
Last modification on : Friday, May 20, 2022 - 12:10:54 PM


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  • HAL Id : hal-03215065, version 3
  • ARXIV : 2009.08699


Arnaud Lorin, Matteo Gatti, Lucia Reining, Francesco Sottile. First-principles study of excitons in the optical spectra of silver chloride. Physical Review B, American Physical Society, 2021, 104, pp.235149. ⟨hal-03215065v3⟩



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