LAUSR

Abstract Throughout this study, we have investigated Sb doping’s effects on the physical metallurgy of perovskite BaSnO3 by employing the first-principles calculations based on density functional theory (DFT). We observed an increasing trend of lattice constants with an increasing doping concentration of Sb on perovskite BaSnO3. The calculated formation enthalpy and elastic constants ensured the structural stability of our system even under varied doping of Sb. Our band structure calculations suggested that it would be possible to tune the band structure of BaSnO3 by partially substituting Sb at the Sn-site which reduced the band gap at low doping levels and transformed the compound from semiconducting to metallic at Sb ≥ 0.125. The mechanical properties exhibited the prominent effects of Sb doping. In addition, the anisotropy of our system was significantly dependent on elastic constant Cij and varied as the doping concentration of Sb is increased. Therefore, our simulation outputs clearly illustrated the importance of taking into account the Sb doping influences on the physical properties of BaSnO3 perovskite material.