论文标题
CSCU $ _2 $ x $ _3 $（X = CL，BR和I）的光学特性：混合时间相关密度功能理论与伯特 - 盐分等方程之间的比较研究
Optical properties of CsCu$_2$X$_3$ (X=Cl, Br and I): A comparative study between hybrid time-dependent density-functional theory and the Bethe-Salpeter equation
论文作者
论文摘要
Cesium Copper Halides CSCU $ _2 $ x $ _3 $（X = Cl，Br和I）是一类全无机钙钛矿类，具有有趣且潜在的光学特性，其特征是具有独特的激子特征。我们使用$ gw $ quasiparticle comparticle compart结构进行了比较，我们介绍了CSCU $ _2 $ x $ _3 $的光吸收光谱（TDDFT）和Bethe-Salpeter方程（BSE）的计算研究，并使用$ GW $ Quasiparticle corm corantures作为输入。 TDDFT计算是使用几种类型的全局混合交换相关函数进行的。发现由介电常数确定的非本地交换的混合产生的光谱与BSE非常吻合。因此，混合型TDDFT是一种有希望的第一原理方法，用于固体中的激子效应。
The cesium copper halides CsCu$_2$X$_3$ (X=Cl, Br and I) are a class of all-inorganic perovskites with interesting and potentially useful optical properties, characterized by distinct excitonic features. We present a computational study of the optical absorption spectra of CsCu$_2$X$_3$, comparing time-dependent density-functional theory (TDDFT) and the Bethe-Salpeter equation (BSE), using $GW$ quasiparticle band structures as input. The TDDFT calculations are carried out using several types of global hybrid exchange-correlation functionals. It is found that an admixture of nonlocal exchange determined by the dielectric constant produces optical spectra in excellent agreement with the BSE. Thus, hybrid TDDFT emerges as a promising first-principles approach for excitonic effects in solids.
