A computational investigation of novel perovskite halides LiCrX 3 (X = Cl, Br) for spintronics and energy conversion applications

The half-metallic (HM) magnetization and thermoelectric characteristics of cubic halides LiCrX 3 (X [Formula: see text] Cl, Br) materials were the focus of this study’s physical analysis. By applying the various potentials, the analysis is carried out utilizing the WIEN2k as well as BoltzTrap codes. The greater energy release during the ferromagnetic (FM) stage, as opposed to the non-magnetic (NM) stage, proves the stability of our material in the FM phase. Stable structures were confirmed by experimental lattice constants, as well as their thermodynamic constancy was proven by formation energy calculations. Curie temperature and spin polarization can be understood through the Heisenberg model as well as the density of electron states (DOS) around the Fermi level. Cl/Br-p states in the band of valence and Cr-3d-states in the band of conductivity both contribute significantly, according to the density of states (DOS) analysis. The overall magnetic field of the studied halide perovskites was found to be 4.0 [Formula: see text]B, which indicates that they may be good options for spintronic materials. Stable structures were confirmed by experimental lattice constants, as well as their thermodynamic constancy was proven by formation energy calculations. The temperatures of Curie and spin polarization can be understood through the Heisenberg model as well as the amount of electron states (DOS) around the Fermi level. Cl/Br-p states in the band of valence and Cr-3d-states in the band of conductivity both contribute significantly, according to a density of states (DOS) analysis. This allows us to examine the influence of the thermoelectric consequence on both thermoelectric efficiency and spin functioning.