Systematic understanding of f ‐electron–based semiconducting actinide perovskites Ba 2 MgMO 6 (M = U, Np) from DFT ab initio calculations

Abstract

For the first time, we computationally investigated the alloys Ba2MgMO6 (M = U, Np) to understand the electronic structure, mechanical stability, magnetic character, and thermoelectric along with the thermal behaviour of actinide perovskite-type oxides by high-throughput tactics. The chemical composition of polar covalent bonding is visualized from charge density plots. The employment of mix of two parametrizations Perdew-Burke-Ernzerhof generalized gradient approximation (PBE-GGA) and sophisticated Hubbard correction (GGA + U) while defining electronic structure claims Ba2MgMO6 (M = U, Np) a semiconducting material. The occurrence of minimum energy is achieved by minimizing Brich Murnaghan's equation of state in different phases, which supports non-magnetic and ferromagnetic behaviours, respectively, which also gets confirmed from their total spin magnetic moments. Strength among various polycrystalline mechanical constants features the ductile and incompressible capability, which leads to promising route towards industrial perspective needs. The analysed value for Seebeck coefficient turns out to be 291.86 and 197.08 μVK−1, respectively, for both the ordered alloys. The pressure and temperature effect on thermodynamic quantities has been keenly explored from Gibbs 2 code to figure out the stability. Hence, the overall description of these alloys may lend its extending stand in semiconductor devices and radioisotope thermoelectric generator applications.