Tuning the physical properties of BaSnO₃ under systematic isotropic pressure: first principle study

Abstract In our present research project, we have computed all the essential parameters such as mechanical, elastic, electrical, structural, optical, thermodynamical, and anisotropic features of BaSnO 3 in the 0 GPa to 700 GPa pressure range. This work is done using the GGA-PBE approach on CASTEP via Material Studio. Calculating the numerous mechanical and elastic qualities including bulk, shear, and Young’s modulus, it has been found to be a material that is mechanically stable, incompressible, and rigid. The flexibility, metal-bonding type, and excessive stress substance’s sustainability have been shown by the Pugh, Frantsevich, Cauchy’s pressure <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" overflow="scroll"> <mml:msub> <mml:mrow> <mml:mo stretchy="false">(</mml:mo> <mml:mi>P</mml:mi> </mml:mrow> <mml:mrow> <mml:mi>C</mml:mi> </mml:mrow> </mml:msub> <mml:mo stretchy="false">)</mml:mo> </mml:math> , Poisson ratio <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" overflow="scroll"> <mml:mo stretchy="false">(</mml:mo> <mml:mi>υ</mml:mi> <mml:mo stretchy="false">)</mml:mo> </mml:math> and Kleinman parameter <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" overflow="scroll"> <mml:mo stretchy="false">(</mml:mo> <mml:mi>ξ</mml:mi> <mml:mo stretchy="false">)</mml:mo> </mml:math> measurements. The structure remains cubic, a phase transition occurs and a drop in the lattice parameter is observed at every pressure. The band gap decreases (4.195 eV–3.190 eV), due to the application of pressure from 0 to 700 GPa which is viable for optoelectronic application. The total density of the states (TDOS), partial density of the states (PDOS), and elemental partial density of states (EPDOS) are all calculated to analyze the electrical band structure (BS). The dielectric functions (real and imaginary), refractive index, extinction coefficient, absorption, loss function, reflectivity, and conductivity (real as well as imaginary) have all been computed to determine the material’s relevance. This material has UV-specific absorption spectra, and its optical properties show that it can be used like a UV filter. It is also an excellent constituent in optoelectronic devices.