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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.
In this study, based on the first-principles density functional theory (DFT) framework, the state density and optical properties of the equilibrium structure spinel-type γ-AlON were calculated by the method of local density approximation (LDA) and pseudopotential plane wave Parameters.The complex dielectric function of γ-AlON in the range of 0-30 eV and its refractive index, reflection spectrum, absorption spectrum and so on were also analyzed in combination with the state density characterizing the electronic structure.The theoretical calculations show that γ-A1ON The zero-frequency permittivity ε_1 (0) = 2.60 and the refractive index n_0 = 1.61. The optical absorption approaches to zero in the UV range from infrared to near-UV and above 20.23 eV, showing optical transparency. The data are consistent and provide a theoretical basis and reference for the application of γ-AlON in optical windows and hood materials.