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Density functional calculations are carried out to study the symmetry andsubstitution-driven electronic phase transition in BaPb$_{1-x}$Sn$_x$O$_3$. Twoend members BaSnO$_3$ and BaPbO$_3$, are found to be insulating and metallic,respectively. In the latter case, the metallicity arises with the presence ofan electron pocket, formed by Pb-s dominated conduction band edge, and a holepocket formed O-p dominated valence bands. While electron carriers are found tobe highly mobile, the hole carriers are localized. Our study reveals that aninsulating phase can be realized in the metallic cubic BaPbO$_3$ in three waysin order to explore optoelectronic properties. Firstly, by lowering thesymmetry of the lattice to monoclinic through rotation and tilting of thePbO$_6$ octahedra. Secondly, by hydrostatic pressure, and thirdly by alloyingwith Sn substitution. The presence of soft phonon modes implies theplausibility of symmetry lowering structural transitions. Furthermore, unlikethe earlier reports, we find that Sn substituted BaPbO$_3$ cannot exhibitstopological insulator phase due to absence of the band inversion.

Feeble Metallicity and Robust Semiconducting Regime in Structurally Sensitive Ba(Pb, Sn)O$_3$ Alloys