含时密度泛函理论
材料科学
准粒子
谱线
密度泛函理论
电介质
激子
物理
分析化学(期刊)
凝聚态物理
量子力学
化学
色谱法
光电子学
超导电性
作者
Jiuyu Sun,Carsten A. Ullrich
出处
期刊:Physical Review Materials
[American Physical Society]
日期:2020-09-17
卷期号:4 (9)
被引量:8
标识
DOI:10.1103/physrevmaterials.4.095402
摘要
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.
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