γ-AlON晶体电子结构和光学性质研究

摘要

Based on the density function theory,the electronic structure,densities of states,and optical properties ofγ-AION are calculated by using the local density approximation and plane-wave pseudoptential method.The complex dielectric functions and the optical properties including refractive index,reflection spectra,absorption spectra ofγ-AION are analyzed in terms of calculated density of state.As shown by the theoretical calculation,the static dielectric function ofγ-AION isε_1（0） = 2.60,and the refractive index is n_0 = 1.61,its absorptions in a range from IR to NUV and a UV range up to 20.23eV all approach to zero,showing the optical transparent behaviors.The calculated results are consistent with relevant experimental values,providing theoretical basis and reference for the application of the optical material to windows and domes.%本研究在基于第一性原理的密度泛函理论（DFT）框架下,采用局域密度近似（LDA）和赝势平面波方法,计算了平衡结构尖晶石型γ-AlON的态密度和光学性质参数.结合表征电子结构的态密度,分析了γ-AlON在0-30 eV范围内的复介电函数以及由其导出的折射率、反射谱、吸收谱等.理论计算得出：γ-A1ON零频介电常数ε_1（0）=2.60,折射率n_0=1.61,在红外到近紫外以及20.23 eV以上的紫外波段,其光吸收趋近于零,表现为光学透明.理论计算结果与相关实验数据相一致,为γ-AlON在光学窗口及头罩材料等方面的应用提供了理论依据和参考.