摘要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 BiAlxGa1−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 BiAlxGa1−xO3 has an indirect band gap. Moreover, the optical properties are calculated and analyzed in detail. It is proposed that BiAlxGa1−xO3 is a promising dielectric material.
Abstract：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 BiAlxGa1−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 BiAlxGa1−xO3 has an indirect band gap. Moreover, the optical properties are calculated and analyzed in detail. It is proposed that BiAlxGa1−xO3 is a promising dielectric material.
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2011, Vol. 28 
