First-principles calculations to investigate structural, electronic, optical, and magnetic properties of a scintillating double perovskite halide (Cs2LiCeCl6)

Abstract

In this study, the investigations of structural, electronic, optical, and magnetic properties of a scintillating double perovskite halide (Cs2LiCeCl6) by using the full-potential linearized augmented plane wave (FP-LAPW) method in the framework of density functional theory (DFT) is reported. The optimized lattice constant (a0) is fully consistent with the experimental results, and the ground state optimized energy confirms the cubic (Fm 3¯ m space group) stability of the compound. The electronic band structures and densities of states are analyzed within approximations of PBE-GGA and TB-mBJ to have precise and accurate results. In the spin-up channel the metallic behavior of the compound is confirmed, while in the spin-down channel there is a band gap of 3.83 eV with an indirect nature from Γ-X, so clarifying its behavior towards semiconductors and thus overall making the compound to be half-metallic, and hence, it is clear that the material exhibit spin polarization. The ferromagnetic behavior is verified by the asymmetric density of states in both spin channels and the optimized energy volume curve in spin-polarized calculations. The optical parameters are computed and it is found that the compound Cs2LiCeCl6 possesses high optical conductivity, absorption coefficient and compared in both approximations and analyzed in the energy range of (0–20) eV and hence predict the applications of this material in high-frequency ultraviolet devices and also for particle detection.

Keywords

• Double perovskite
• Structural properties
• Optical properties
• Magnetic properties
• WIEN2K
• PBE-GGA