Journal
PHYSICAL REVIEW B
Volume 104, Issue 23, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.104.235149
Keywords
-
Funding
- Ile-de-France Region-DIM Materiaux anciens et patrimoniaux
- GENCI [544]
Ask authors/readers for more resources
In this study, first-principles results for the optical properties of silver chloride were presented, showing strong excitonic effects that can only be correctly captured by solving the Bethe-Salpeter equation. Numerical simulations were made feasible by using a model screening for the electron-hole interaction, avoiding the calculation of the static dielectric constant. The localization of bright and dark excitons was also discussed.
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. Finally, the localization of bright and dark excitons is discussed.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available