LAUSR

Abstract Density functional theory (DFT) calculations have been made on cubic perovskite compound, SrMnO3 to investigate electronic, magnetic, optical and thermodynamic properties. The transport properties have also been calculated with BoltzTrap code. The analysis of both density of state (DOS) and band structures show the half metallic behaviour of the compound having a band gap for spin down state only, which suggest its potential applications in spintronic devices. DOS profile shows that major contribution has been received from Mn-3d and O-2p orbitals near Fermi level. Mn-3d orbitals are responsible for the ferromagnetic behavior and total magnetic moment of the compound. Thermoelectronic and optical conductivity predict the metallic nature for the compound. The figure of merit (zT parameter) found to be ∼0.97 at 300 K, predicts as a potential candidate to be used as thermoelectric material for energy devices. Optical responses show a maximum absorption between the low energy range of ∼2.0–4.0 eV (visible and UV). Therefore, it could be utilized for its applications in different optical devices for visible and ultraviolet light.