ZnO nanomaterials and nanoparticles are a burgeoning field of research and a rapidly expanding technological sector in a wide variety of application domains.

Herein, the optoelectronic, structural, thermoelectric, and elastic characteristics of M ₂ LiCeF ₆ (M = Rb and Cs) double perovskite compounds were investigated using ab initio modeling in the DFT framework.

This study presents the investigations of structural, elastic, optical, and electronic properties of CaQCl₃ (Q = Li and K) chloroperovskites for the first time using the DFT framework.

To enhance the effectiveness of materials, we are motivated to investigate lithium-based halide perovskites LiRCl₃ (where R = Be and Mg) using first-principles techniques based on density functional theory (DFT), implemented in the WIEN2K code.