Utilizing density functional theory (DFT) approach for predicting the optoelectronic, structural, and magnetic properties of the spin-polarized scintillating bromo-elpasolite Cs₂LiCeBr₆

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.