DFT-based insights into Ca, Mg, and Cr-doped BaNpO₃ perovskites for advanced optoelectronic applications

Density functional theory and the generalized gradient approximation were employed to investigate the structural and optoelectronic properties of Ba 0.875 A 0.125 Np O 3 (A = Ba, Ca, Mg, and Cr) perovskites. The calculated lattice parameters of BaNp O 3 agree with previously calculated results and confirm the acceptability of these calculations. Electronic band structures and density of states analysis indicate a half-metallic nature across all variants. Optical property analysis reveals that Mg and Cr doping significantly enhance absorption in the infrared to ultraviolet regions, as well as reflectivity in low-energy ranges, suggesting their suitability for solar energy and electromagnetic shielding applications. These findings provide valuable insights into the potential of BaNp O 3 -based perovskites for advanced optoelectronic and energy-efficient technologies.