Abstract The theoretical study is performed to investigate the structural, elastic, electronic and optical properties of Indium based fluoroperovskites InAF3 (A = Ca, Cd, and Hg) based on the Density Functional Theory (DFT) using the Full-Potential Linearized Augmented Plane Wave (FP-LAPW) method implemented in WIEN2K. Generalized Gradient Approximation (GGA) with Hubbard term (GGA + U) is employed for the incorporation of exchange-correlation energy. The optimized lattice constants are found in the range of 4.51 A to 4.69 A. The calculated values of elastic constants show that compounds satisfy the stability criteria for a cubic system. It has also been observed that all the compounds are ductile and show anisotropic behavior. Calculated bandgaps of InCaF3 and InCdF3 are 3.66 eV and 3.29 eV, respectively, exhibiting direct band nature. The InHgF3 is found to be an indirect bandgap material having the value of 1.59 eV. The significance of states contributed by each element is inferred from the total and partial density of state plots. The optical characteristics are discussed and analyzed in a broad energy range (with specific range shown 0–30 eV) using important parameters such as optical conductivity and reflectivity, refractive index, extinction coefficient, and absorption coefficient. The results are communicated for the first time for understudy Indium based compounds.

中文翻译：

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铟基氟钙钛矿 InAF3 物理性质的第一性原理研究（A = Ca、Cd 和 Hg）

摘要 基于密度泛函理论 (DFT)，使用全电位线性增强平面波研究了铟基氟钙钛矿 InAF3 (A = Ca、Cd 和 Hg) 的结构、弹性、电子和光学性质。 (FP-LAPW) 方法在 WIEN2K 中实现。具有哈伯德项 (GGA + U) 的广义梯度近似 (GGA) 用于合并交换相关能量。优化的晶格常数在 4.51 A 到 4.69 A 的范围内。弹性常数的计算值表明化合物满足立方系统的稳定性标准。还观察到所有化合物都具有延展性并表现出各向异性行为。InCaF3 和 InCdF3 的计算带隙分别为 3.66 eV 和 3.29 eV，表现出直接带的性质。发现 InHgF3 是一种间接带隙材料，其值为 1.59 eV。每个元素贡献的状态的重要性是从状态图的总密度和部分密度推断出来的。使用光导率和反射率、折射率、消光系数和吸收系数等重要参数在宽能量范围内（具体范围显示为 0-30 eV）讨论和分析光学特性。首次公布了研究中的铟基化合物的结果。使用光导率和反射率、折射率、消光系数和吸收系数等重要参数在宽能量范围内（具体范围显示为 0-30 eV）讨论和分析光学特性。首次公布了研究中的铟基化合物的结果。使用光导率和反射率、折射率、消光系数和吸收系数等重要参数在宽能量范围内（具体范围显示为 0-30 eV）讨论和分析光学特性。首次公布了研究中的铟基化合物的结果。