Study of Structural, Electronic, Optical, Thermodynamic, and Thermoelectric Properties of Mg-Based Oxide-Perovskite PuMgO3

Density functional theory (DFT) in the WIEN2K computational framework has been used to thoroughly examine the structural, electrical, optical, thermodynamic, and thermoelectric properties of the cubic-phase perovskite oxide PuMgO3. With the lattice parameter precisely calculated to provide accurate property predictions, the structural optimization validates the compound's stability. The generalized gradient approximation (GGA) was used to examine the electronic properties through the total and partial density of states. The results showed that the spin-down channel had an indirect electronic bandgap of 2.26 eV. This finding provides important information about the spin-dependent electronic behavior of PuMgO3 and demonstrates its half-metallic character, where the bandgap forms between the valence band maximum (Gamma point) and the conduction band minimum (X point) in the Brillouin zone, offering critical insights into its spin-dependent electronic behavior. A detailed exploration of the optical properties is conducted, including the dielectric function, absorption coefficient, optical conductivity, and extinction coefficient. These findings reveal the material's potential for optical and optoelectronic applications. Furthermore, thermodynamic and thermoelectric properties are analyzed to assess the compound's performance under varying temperature conditions, providing valuable data for energy-related applications.