Influence of antimony on the structural, electronic, mechanical, and anisotropic properties of cubic barium stannate. (March 2021)

• Record Type: Journal Article
• Authors: Hossain, Khandaker Monower; Mitro, S.K.; Hossain, Md. Anwar; Modak, Jibon Krishna; Rasheduzzaman, Md.; Hasan, Md. Zahid
• Is Part Of: Materials today communications. Volume 26(2021)
• Publication Date: 2021-03
• Subjects: BaSnO3 doped perovskite -- DFT calculations -- Electronic band structure -- Mechanical properties -- Anisotropy; Materials science -- Periodicals; 620.11
• DOI: 10.1016/j.mtcomm.2020.101868
• Languages: English
• ISSNs: 2352-4928

Abstract

Graphical abstract: Band structure and DOS profile of BaSn1- x Sb x O3 ( x = 0.4) and anisotropic three-dimensional contour plots of B, G, and ν of BaSn1- x Sb x O3 ( x = 0 and 0.4) compounds . In this study, we have employed the pseudo-potential plane-wave (PP–PW) approach based on the density functional (DFT) theory, within the generalized gradient approximation (GGA) to investigate the influences of antimony on the physical properties of cubic perovskite BaSnO3 . For the first time, the structural, electronic, mechanical, and anisotropic properties of Sb doped perovskite materials have been explored and analyzed the effects of doping to understand this material system precisely. Highlights: Effects of Sb doping at various concentrations on the physical properties of BaSnO3 have been studied. The calculated formation enthalpy confirmed the structural stability of undoped and all the doping systems. The compound switched from semiconducting to metallic nature above Sb ≥ 12.5%. The mechanical properties demonstrated the prominent effects of Sb doping in BaSnO3 . The anisotropic nature shows a customary increasing trend with the increment of Sb doping on BaSnO3 perovskites. 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 the 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 ≥ 12.5%. The mechanical properties exhibited the prominent effects of Sb doping. In addition, the anisotropy of our system was significantly dependent on the elastic constant C ij 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 influence on the physical properties of BaSnO3 perovskite material.