Insight into the electronic and elastic properties of Li-rich- antiperovskite Li3OCl under hydrostatic pressures

Ab initio calculations were employed to examine the structural, elastic, and electrical properties of Li3OCl, a cubic antiperovskite compound, under varying pressures. The calculations were performed using first principles density functional theory based on the full potential linearized augmented plane wave (FP-LAPW) method as implemented in a Wien2k package. The Perdew-Burke-Ernzerhof Generalized Gradient Approximation (PBE-GGA) was used as an exchange and correlation potential to investigate equilibrium structural parameters, energy band structure, density of states, and elastic characteristics for the Li3OCl compound. We computed the Young modulus, Poisson ratio, and elastic anisotropy factor for this compound using elastic parameters. It is concluded that the material is mechanically stable according to the Born stability criteria and behaves in a brittle manner, referring to Pugh's index. Our results show that the predicted structural parameter values at 0 GPa are consistent with previous studies. Additionally, it has been found that the material exhibits a transition phase under a pressure of 1 GPa.