Abstract
This work reports the magnetic, thermoelectric and optical behaviors of PbMO3 (M = V, Mn) perovskites analyzed using density functional theory based FP-LAPW method. The electronic structures are computed using mBJ potential. The antiferromagnetic state stability at the ground state is investigated by contrasting released energies in the ferromagnetic, antiferromagnetic and nonmagnetic states. The origin of magnetism is described by comparing the determined crystal field, Jahn-Teller and exchange energies. Thermoelectric response is investigated in terms of important parameters demonstrating that PbVO3 can exhibit higher figure of merit than PbMnO3. Various optical parameters are computed to reveal optical device applications and Penn's model is also verified. The electronic properties elucidate reducing band gap in the semiconducting perovskites when moving from V to Mn cation, due to which, optical absorption edges are shifted to the lower energies suggesting energy harvesting device applications.