Investigation of optoelectronic properties of cubic perovskite LaGaO3

The structural, electronic, bonding and optical properties of cubic perovskite LaGaO3 have been calculated using the full-potential linearized augmented plane wave (FP-LAPW) method in the density functional theory (DFT) as embodied in WIEN2k code. The modified Becke-Johnson (mBJ) potential is applied for the calculation of electronic and optical properties. The calculated lattice constant is in good agreement with the experimental result. The predicted band structure shows an indirect (M-X) band gap of 4.22 eV. The bonding in the material is of mixed covalent and ionic nature. Optical properties like dielectric function, refractive index, reflectivity, conductivity and absorption coefficient are presented.