A theoretical study to investigate the electronic, optical and structural properties of sodium-based cubic fluoro-perovskite NaXF3 (where X = Sr, Zn), using density functional theory (DFT) based CASTEP (Cambridge Serial Total Energy Package) code with ultra-soft pseudo-potential USP plane wave and Perdew Burke Ernzerhof (PBE) exchange-correlation functional of Generalized Gradient Approximation (GGA), is reported. The findings show that both compounds are in a stable form with a cubic structure. The calculated elastic constants also meet the mechanical stability criteria. NaSrF3 is brittle, while NaZnF3 is ductile, according to Pugh's criteria. The electronic band structure calculations reveal that NaSrF₃ has a direct and NaZnF₃ has an indirect band gap. The finding of band gap is agreed well with the data that is already available. The degree of localized electrons in different bands is confirmed by partial density of states (PDOS) and total density of states (TDOS). By fitting the dispersion relation for the hypothetical dielectric function scale to the corresponding peaks, the optical transitions in both compounds were investigated. Both materials are insulators at 0 K and semiconductor at high temperature. However, the dielectric function's imaginary component dispersion exposes its broad range of energy transparency. As a result, it can be inferred that these materials could be used to capture the ultraviolet region in optoelectronics.

使用基于密度泛函理论 (DFT) 的 CASTEP（剑桥串行总能量包）代码和超软赝势 USP 平面波和广义梯度近似 (GGA) 的 Perdew Burke Ernzerhof (PBE) 交换相关泛函被报道。研究结果表明，这两种化合物都处于具有立方结构的稳定形式。计算出的弹性常数也满足机械稳定性标准。根据 Pugh 标准，NaSrF3 是脆性的，而 NaZnF3 是可延展的。电子能带结构计算表明 NaSrF ₃具有直接和 NaZnF ₃有一个间接带隙。带隙的发现与已有的数据非常吻合。不同能带中局部电子的程度由部分态密度 (PDOS) 和总态密度 (TDOS) 确认。通过将假设介电函数标度的色散关系拟合到相应的峰，研究了两种化合物中的光学跃迁。这两种材料在 0 K 下都是绝缘体，在高温下是半导体。然而，介电函数的虚部色散暴露了其广泛的能量透明度。因此，可以推断这些材料可用于捕获光电子学中的紫外区。