The implementation of a density functional theory framework, specifically the full potential linearized augmented plane wave method, has been utilized to predict the electronic, structural, magnetic, and optical properties of Cs₂LiCeBr₆, a scintillating bromo-elpasolite material. The optimized lattice parameter “ao” is reported to be in reasonable accordance with the experimental value, and the lowest energy in the spin-polarized approach is observed. As per the Tran and Blaha modified Becke-Johnson potential approximation, the optimized results reveal that the band gap of the material is indirect at the momentum points from Γ-X. The calculated values for the band gap in the spin-up and down channels are 2.77 eV and 3.12 eV, respectively. The verification of ferromagnetic behavior is confirmed by the asymmetric densities of states in both spin schemes. Furthermore, based on the values of the band gap, the substance is classified as a ferromagnetic semiconductor. The optical properties are analyzed within the energy range spanning from 0 eV to 20 eV, and the Perdew-Burke-Ernzerhof generalized gradient approximation and the Tran and Blaha modified Becke-Johnson approximations are compared. The material being investigated demonstrates valuable characteristics, including absorption in the extreme ultraviolet range, reduced reflectivity, and elevated optical conductivity values. These properties make it suitable for various applications, including radiation detection in particle physics, medical instrument construction, security applications, and high-frequency devices that rely on ultraviolet radiation.

密度泛函理论框架的实现，特别是全势线性化增强平面波方法，已被用来预测 Cs ₂ LiCeBr _{6的电子、结构、磁性和光学性质}，一种闪烁溴-钾冰晶石材料。据报道，优化的晶格参数“ao”与实验值合理一致，并且观察到自旋极化方法中的最低能量。根据 Tran 和 Blaha 修正的 Becke-Johnson 势近似，优化结果表明材料的带隙在 Γ-X 的动量点处是间接的。自旋向上和向下通道中的带隙计算值分别为 2.77 eV 和 3.12 eV。两种自旋方案中的不对称态密度证实了铁磁行为的验证。此外，根据带隙的值，该物质被归类为铁磁半导体。在 0 eV 至 20 eV 的能量范围内分析光学特性，并比较了 Perdew-Burke-Ernzerhof 广义梯度近似和 Tran 和 Blaha 改进的 Becke-Johnson 近似。正在研究的材料表现出有价值的特性，包括在极紫外范围内的吸收、降低的反射率和提高的光导率值。这些特性使其适用于各种应用，包括粒子物理学中的辐射检测、医疗仪器构造、安全应用以及依赖紫外线辐射的高频设备。和提高的光导率值。这些特性使其适用于各种应用，包括粒子物理学中的辐射检测、医疗仪器构造、安全应用以及依赖紫外线辐射的高频设备。和提高的光导率值。这些特性使其适用于各种应用，包括粒子物理学中的辐射检测、医疗仪器构造、安全应用以及依赖紫外线辐射的高频设备。