Density functional theory study of structural, elastic, electronic and optical properties of biino3 cubicperovskite material

The structure, elastic, electronic and optical properties of cubic perovskite Bismuth Indium Oxide(BiInO3) were calculated using full-potential linearized augmented plane wave method (FP-LAPW) in the density functional theory (DFT) using WIEN2k software. The calculated crystal structure of BiInO3 revealed that this compound possesses cubic crystal structure with Fd-3m space group. The calculated band structure for BiInO3 with generalized gradient approximations modified Becke-Johnson (GGA-mBJ) revealed the semiconducting behavior with an indirect band gap of 1.16 eV. It was also found that there exists a strong ionic bonding between Bi and O and a mixture of ionic and covalent bonding between In and O. The calculated elastic constants for BiInO3 with generalized gradient approximations-Wu and Cohen (GGA-WC) method indicated that BiInO3 is mechanically stable at ambient condition. To investigate the optical properties of BiInO3 compound, the real and imaginary parts of the dielectric functions, refractive index, reflectivity spectra, extinction coefficient, optical absorption coefficient, electron energy loss function, and optical conductivity were also calculated with GGA-mBJ method in the photon energy range of 0 to 30 eV.