A theoretical study to investigate the electronic, optical and structural properties of sodium-based cubic fluoro-perovskite NaXF₃ (where X = Ca, Mg, 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. All of these compounds are found to be in a stable shape with a cubic pm3m structure, according to the findings. The results we discovered are consistent with the data that is already available. Calculations of the electronic band structure show that NaCaF₃, NaMgF₃ and NaSrF₃ have a direct and NaZnF₃ has an indirect band gap. Partial density of states (PDOS) and total density of states (TDOS) confirm the degree of electron localization in various bands. All four compounds' optical transitions were investigated by fitting the dispersion relation for the hypothetical dielectric function scale to the corresponding peaks. NaZnF₃ is semiconductor while the NaCF₃, NaMgF₃ and NaSrF₃ compounds have insulating behavior. The hypothetical part dispersion of the dielectric function reveals its wide range of energy transparency. As a result, it's possible that these materials may be used in optoelectronics to absorb ultraviolet light.

使用基于密度泛函理论 (DFT) 的 CASTEP（剑桥串行总能量包）研究钠基立方氟钙钛矿 NaXF ₃（其中 X = Ca、Mg、Sr、Zn）的电子、光学和结构特性的理论研究) 具有超软伪电位 USP 平面波和广义梯度近似 (GGA) 的 Perdew Burke Ernzerhof (PBE) 交换相关函数的代码。根据研究结果，发现所有这些化合物都具有立方 pm3m 结构的稳定形状。我们发现的结果与已有的数据一致。电子能带结构的计算表明，NaCaF ₃、NaMgF ₃和NaSrF ₃具有直接和NaZnF ₃有一个间接带隙。部分态密度 (PDOS) 和总态密度 (TDOS) 确认了不同能带中的电子局域化程度。通过将假设介电函数标度的色散关系拟合到相应的峰来研究所有四种化合物的光学跃迁。NaZnF ₃是半导体，而NaCF ₃、NaMgF ₃和NaSrF ₃化合物具有绝缘性能。介电函数的假设部分色散揭示了其广泛的能量透明度。因此，这些材料有可能用于光电子学以吸收紫外线。