卤化物
电介质
介电响应
密度泛函理论
从头算
铯
材料科学
铅(地质)
功能(生物学)
从头算量子化学方法
介电函数
计算化学
凝聚态物理
化学
光电子学
分子
物理
无机化学
地质学
有机化学
地貌学
生物
进化生物学
作者
Kevin L. Jensen,Andrew Shabaev,Samuel G. Lambrakos
摘要
Cesium lead halide perovskites are characterized by unique dielectric response properties that are significant for potential applications. Modeling the dielectric response of these materials with respect to underlying physical processes is therefore useful. A case study analysis is presented of the dielectric response of cesium lead halide perovskites, using computational experiments and theory, helping to formulate quantitative dielectric response functions. In particular, the electronic structure and the dielectric function can be calculated using computational methods based on density function theory (DFT). Our analysis uses the Vienna Ab-initio Simulation Package (VASP), where the dielectric function is calculated by solving the Bethe-Salpeter equation on top of electronic structure calculations within the GW0 method.
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