Appealing perspectives of the structural, electronic, elastic and optical properties of LiRCl (R = Be and Mg) halide perovskites: a DFT study.

To enhance the effectiveness of materials, we are motivated to investigate lithium-based halide perovskites LiRCl (where R = Be and Mg) using first-principles techniques based on density functional theory (DFT), implemented in the WIEN2K code. In this study, the research makes use of the WIEN2K simulation code, employing the plane-wave and self-consistent (PWSCF) approach. The cut-off energy, responsible for distinguishing core and valence states, is established at -6.