Prediction Study of Structural, Elastic, Electronic, Optical and Thermodynamic Properties of Cubic Perovskite Bigao3

Abstract We report computations of all properties cited in title within GGA and LDA for cubic perovskite BiGaO3. Lattice constants, bulk modulus, elastic moduli and band gaps were computed. BiGaO3 is elastically stable at room temperature and equilibrium pressure. We predicted the Debye temperature and longitudinal and transverse waves along [100], [110] ([100], [110], [111]) directions for BiGaO3. Our calculated band gap 1.92 eV predicts the semiconducting nature. The upper valence band is consisted principally of O-2p sites and a little contribution of Ga-4p and Bi-6p states. Hybridization between Ga-4p orbital with O-2p site in the upper valence band traduces that Ga–O bonds have a covalent bonding character. B/G ratio indicates that BiGaO3 is classified as ductile material. We derived mechanical parameters of BiGaO3 using Voigt, Reuss and Hill approximations. The higher absorption value provides a hint that this material is a potential candidate as a photo catalyst in the degradation of chemicals or pollutants.