The pressure-induced mechanical and optoelectronic behavior of cubic perovskite PbSnO3 via ab-initio investigations

The density functional theory based full-potential linear-augmented-plane-wave plus local-orbital method has been used to study the physical properties of PbSnO3 in hypothetical cubic perovskite. An external pressure up to 40 GPa has been applied on PbSnO3 to realize the variation in its electronic band structure and the subsequent optical properties. The stability of the PbSnO3 has been investigated by the mechanical properties, the enthalpy of formation and Goldschmidt tolerance factor. Moreover, the Born criteria have been adopted to justify the mechanical stability of the PbSnO3 perovskite. We show that the electronic bandgap of PbSnO3 can be tailored from indirect to direct band gap at high symmetry (X-X) direction at an external pressure of magnitude ~ 26 GPa. The effect of pressure on the optical properties has been studied in terms of dielectric function, absorption, refraction, reflection, and optical loss factor. The application of hydrostatic pressure has shifted the maximum absorption toward the visible range, revealing that PbSnO3 can be used for high- pressure optoelectronic applications.