Exploring the impact of hydrostatic pressure on the essential physical properties of BaTiO3 perovskite: A first principles quantum investigation and prospects for optoelectronic and thermoelectric applications

Abstract

This research investigates how externally applied hydrostatic pressure ranging from 0 to 100 GPa impacts the cubic BaTiO3 perovskite compound through computational simulations. The results reveal that the bandgap value increases and shifts in the visible spectrum by applying pressures from 0 to 100 GPa. The absence of negative frequencies in the phonon dispersion confirms the dynamic stability of cubic BaTiO3 compound. The BaTiO3 maintains its cubic phase and exhibits remarkable mechanical stability with ductile behavior when subjected to high pressures. The optical properties of cubic BaTiO3 compound have been meticulously investigated utilizing complex dielectric function, complex refractive index, optical reflectivity, absorption coefficient, optical conductivity, and energy loss function across the energy spectrum up to 50 eV. The study identifies maximum absorption peaks in the UV region. So, cubic BaTiO3 compound under the effect of different pressures is suitable for broadly tunable phosphor material for energy-efficient w-LEDs, optoelectronic and thermoelectric applications.