First-principles study of structural, elastic, electronic, and optical properties of hexagonal BiAlO3

The structural parameters, elastic, electronic, and optical properties of hexagonal BiAlO3 were investigated by the density functional theory. The calculated structural parameters are in good agreement with previous calculation and experimental data. The structural stability of BiAlO3 has been confirmed by calculation of the elastic constants. The energy band structure, density of states, and Mulliken charge populations were obtained. BiAlO3 presents an indirect band gap of 3.28 eV. Furthermore, the optical properties were calculated and analyzed. It is shown that BiAlO3 is a promising dielectric material.