Investigation of the physical properties and Mulliken charge distribution of the cube perovskite BiGaO3 is calculated by GGA-PBE

Abstract

We systematically studied the structure, electronic, elastic and optical properties of BiGaO3 type perovskite cubes. We also report the calculation of all properties listed in the title of GGA-PBE approximation to BiGaO3.This material has a band gap which can be considered as an indirect band gap. The maximum valence band is represented by the M point (VBM), whereas the conduction band is represented by the X point (CBM)The electronic structure of BiGaO3 shows that it has a semiconductor indirect band gap of 1.37 eV.The elastic constant was determined in equilibrium confirming its accuracy. The bulk, shear, and Young's modulus were all extracted from the data. Poisson's ratio was also found. The confirmed structural parameters were in good agreement with the previously calculated experimental data. Our research suggests that BiGaO3 is a promising piezoelectric, multiferroic, ferroelectric, and photo catalytic material.