材料科学
光导率
密度泛函理论
晶格常数
凝聚态物理
带隙
钙钛矿(结构)
直接和间接带隙
铁磁性
电子能带结构
自旋极化
电子结构
光电子学
光学
计算化学
结晶学
物理
衍射
化学
量子力学
电子
作者
Sadia Khawar,Momina Afzal,Mudasser Husain,Nourreddine Sfina,Hind Albalawi,Muhammad Azhar Naeem,Nasir Rahman,Mongi Amami,Rajwali Khan,Mohammad Sohail,Aurangzeb Khan
标识
DOI:10.1016/j.jmrt.2022.11.088
摘要
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.
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