Physical properties of rare earth perovskites CeMO3 (M = Co, Cu) in the context of density functional theory

This study deals with the density functional theory to investigate the physical properties of rare earth oxides CeMO3 (M = Co, Cu) by addressing the role of metal (Co/Cu) substitution. The optimized lattice parameters are in excellent accordance with experimental findings. The electronic band structure and density of states reveal the metallic nature of CeMO3. There is a considerable change in band structure after substituting Co with Cu. Optical properties show some interesting results suggesting that CeMO3 (M = Co, Cu) is viable for UV detectors, anti-reflection coatings, solar cells, and other optoelectronic devices. The investigation of mechanical properties enumerates the mechanical stability, ductility, and machinability of the studied perovskites. The elastic anisotropy indices show the anisotropic behavior of the materials. Furthermore, CeCuO3 appears to be more promising for thermal barrier coating than that of CeCoO3.