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

Article

关键词: ELECTRON-HOLE EXCITATIONS;    MODEL DIELECTRIC FUNCTION;    AB-INITIO CALCULATION;    KOHN-SHAM THEORY;    BAND-STRUCTURE;    GREENS-FUNCTION;    AGCL;    ABSORPTION;    SEMICONDUCTORS;    EXCHANGE;   

DOI  :  10.1103/PhysRevB.104.235149

来源: SCIE

【 摘 要 】

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.

【 授权许可】

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