Theoretical analysis of the halide perovskite CsCdCl3, on doping with transition metal Mn, is conducted in this paper. One of the ab initio methods of density functional theory (DFT) is adopted. Structural, electronic, magnetic, and optical properties of the compound CsMnxCd1 – xCl3 were investigated. Hexagonal structure was employed along with the supercell approach which scales the unit cell by integer numbers in all spatial dimensions (x, y, z). In our case, we have scaled it up by (1 × 1 × 1) to give us 16 atoms. The introduction of manganese into the host CsCdCl3 turned it into a ferromagnetic semiconductor regarding both spin directions with certain interesting magnetic moments established in the structure giving results in the optical characteristics that were taken in the area of 0–32 eV like optical conductivity extinction coefficient, refractive index, absorption coefficient, and dielectric constant. The negative value of the real part of the dielectric constant confirms the metallic behavior of the resultant compound. The doped materials showed high UV absorption optical properties and were identified with ultralight weight characteristics that make them suitable candidates for use in optoelectronic devices.
Benziane et al. (Thu,) studied this question.