Prediction study of the structural, elastic, electronic, dynamic, optical and thermodynamic properties of cubic perovskite BiGaO3

Some fundamental physical properties of BiGaO3 were investigated under pressure and temperature effect using GGA and LDA. The effect of orientation on Debye temperature and sound wave velocities were estimated from elastic constants. The bulk modulus value of BiGaO3 is a sign of its high hardness, because it is linked to an isotropic deformation. BiGaO3 is a semiconductor and ductile material, with covalent (Ga–O) and ionic Bi-O bonding. The optical transitions were observed when electrons pass from the top of the valence band (O-2p) to the bottom of the conduction band (Ga-4p or Bi-6p). The thermodynamic parameters were determined in temperature and pressure ranging from 0 to 1800 K and 0 to 50 GPa.