论文标题
氯化银光谱中激子的第一原理研究
First-principles study of excitons in the optical spectra of silver chloride
论文作者
论文摘要
氯化银是一种已经进行了研究和使用数十年的材料。特别令人感兴趣的是其光学特性，但仅存在基本理论研究。我们介绍了使用时间依赖性密度功能理论和多体扰动理论获得的AGCL光学特性的第一原理结果。我们表明，光学特性表现出强烈的激子效应，仅通过求解从Quasiparticle自洽的GW结果开始的Bethe-Salpeter方程才能正确捕获。通过使用模型筛选电子孔相互作用，以避免计算静态介电常数的方式来使数值模拟可行。彻底的分析使我们可以讨论在氯化银的明亮和深色激子中的定位。
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.
