First-principles study of the structure, electronic, and optical properties of orthorhombic BiInO3

The structural, electronic, and optical properties of orthorhombic BiInO3 were investigated in the framework of the density functional theory. The calculated structural parameters are in agreement with the experimental data. The band structure, density of states, and Mulliken charge population are obtained, which indicates that BiInO3 has an indirect band gap of 2.08 eV. Furthermore, its optical properties are also calculated and analyzed in details. It is shown that BiInO3 is a promising dielectric material. (C) 2007 American Institute of Physics.