The structural, electronic, and optical properties of LiCaF₃ fluoro perovskite were investigated under hydrostatic pressures ranging from 0 to 50 GPa using density functional theory calculations. The lattice constants and unit cell volume displayed monotonic decreases with increasing pressure, agreeing well with previous experimental studies. The material retained its insulating nature across the pressure range, with the direct band gap increasing markedly from 5.764 eV at ambient pressure to 6.983 eV at 50 GPa. This wide tunability of the electronic structure via applied pressure highlights the potential of LiCaF₃ for pressure-dependent optoelectronic applications. Its optical properties, including reflectivity, refractive index, optical conductivity, energy loss function, dielectric function and absorption coefficients all exhibited significant enhancement under pressure. These first-principles results reveal LiCaF₃ as a promising candidate material for high pressure optoelectronics; further experimental studies on its optical properties would be valuable.

使用密度泛函理论计算研究了LiCaF ₃氟钙钛矿在0至50 GPa的静水压力下的结构、电子和光学性质。晶格常数和晶胞体积随着压力的增加而单调减小，这与之前的实验研究非常吻合。该材料在整个压力范围内保持其绝缘性质，直接带隙从环境压力下的 5.764 eV 显着增加到 50 GPa 下的 6.983 eV。_{这种通过施加压力实现电子结构的广泛可调性凸显了LiCaF 3}在压力依赖型光电应用中的潜力。其光学性能，包括反射率、折射率、光导率、能量损失函数、介电函数和吸收系数在压力下均表现出显着的增强。这些第一性原理结果表明LiCaF ₃是一种有前途的高压光电候选材料；对其光学特性的进一步实验研究将是有价值的。