Abstract
Density functional theory calculations as employed in Wien2K code are used to investigate the structural, thermodynamic, and optoelectronic behavior of BeTiO3 perovskite at various pressures. The tolerance factor within the range of 0.93-1.04 suggests that the studied perovskite is thermodynamically stable in the cubic phase along with structural and mechanical properties. By inducing the pressure, the dependent specific heat capacity and the electron density are explored from 0 to 1000 K. At 132 GPA, the band gap becomes direct in nature (indirect band gap at 0 GPA), where the optical transitions take place.