Halide base perovskite LiCdX₃ (X = F, Cl) is tested by CASTEP (Cambridge Serial Total Energy Package) based on density function theory (DFT). The presented discussion is to explore the structural, electronic, and optical properties of LiCdX₃ (X = F, Cl). The calculated values of the lattice parameter are found to be 3.8 Å and 5.27 Å of LiCdF₃ and LiCdCl₃ respectively. The ideal structure of LiCdX₃ (X = F, Cl) is cubic and dynamically stable. Electronic properties show that materials are semiconductors. The results from band structure are further evaluated by the total and partial density of states. The partial and total density of states confirms the degree of localization of electrons. In optical properties, the highest absorption coefficient is observed in LiCdCl₃. The material is half metallic and has a narrow indirect band gap which may be used in photovoltaic applications.

中文翻译：

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用于光伏应用的卤化镉基无机 LiCdX3 (X = F, Cl) 钙钛矿的结构、电子和光学特性：密度泛函理论研究

卤化物基钙钛矿LiCdX ₃ (X = F, Cl)由CASTEP（剑桥串行总能量包）基于密度函数理论（DFT）进行测试。_{本次讨论旨在探讨 LiCdX 3} (X = F, Cl)的结构、电子和光学特性。计算得出LiCdF ₃和LiCdCl ₃的晶格参数值分别为3.8 Å和5.27 Å。_{LiCdX 3} (X = F, Cl)的理想结构是立方且动态稳定。电子特性表明材料是半导体。能带结构的结果通过总态密度和部分态密度进一步评估。部分和总态密度证实了电子的局域化程度。_{在光学特性方面，LiCdCl 3}的吸收系数最高。该材料是半金属的，具有窄的间接带隙，可用于光伏应用。