氯化银光谱中激子的第一性原理研究
First-principles study of excitons in the optical spectra of silver chloride
摘要：
氯化银是一种已经研究和使用了几十年的材料。特别感兴趣的是它的光学性质，但只有很少的基础理论研究存在。我们目前的第一性原理的光学性质的氯化银，得到使用含时密度泛函理论和多体微扰理论。我们表明，光学性质表现出强烈的激子效应，这是正确的捕获，只有从准粒子自洽GW结果开始求解贝特-萨尔彼得方程。数值模拟是可行的，通过使用一个模型筛选的电子-空穴相互作用的方式，避免了静态介电常数的计算。一个彻底的分析使我们能够讨论氯化银的亮激子和暗激子的局域化。
英文摘要：
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. A thorough analysis permits us to discuss localization in bright and dark excitons of silver chloride.
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