Structural, Electronic and Optical Properties of BiAl _xGa_1−xO₃ (x=0, 0.25, 0.5 and 0.75)

A first principles study using the full potential linearized augmented plane wave (FP-LAPW) method is applied to study the structural, electronic and optical properties of BiAl_xGa_1−xO₃. The results show that the alloys become markedly hard as the Al concentration increases. The calculated structural parameters are in good agreement with the experimental data. The band structure and density of states are obtained, which indicate that BiAl_xGa_1−xO₃ has an indirect band gap. Moreover, the optical properties are calculated and analyzed in detail. It is proposed that BiAl_xGa_1−xO₃ is a promising dielectric material.