采用基于密度泛函理论(DFT)的第一性原理CASTEP计算程序,研究Al_2O_3的能带结构和光学函数.结果表明,α-Al_2O_3和γ-Al_2O_3的能带结构形状相似,γ-Al_2O_3的高对称性使得费米面向高能级方向移动,进入导带;对于较常见的几种波长激光,α-Al_2O_3的介电函数虚部均为0,实部随着激光波长增大而减小;γ-Al_2O_3的介电函数虚部、实部随着激光波长增大而增大.γ-Al_2O_3的介电函数虚部、实部和反射率均高于α-Al_2O_3,在激光波长为10.6 ìm时反射率最高,达到40.1%,为α-Al_2O_3的7倍.
The band structure and optical functions of Al_2O_3 were studied by the CASTEP software based on the first-principal. The results show that the band structures of α-Al_2O_3 and γ-Al_2O_3 are similar. The better symmetry of γ-Al_2O_3 makes Fermi level move to the high energy band and enter conduction band. For several common kinds of laser, the Im(Epsilon) of dielectric function of α-Al_2O_3 is zero and the Re(Epsilon) decreases with the laser wavelength increasing. γ-Al_2O_3's situation is opposite. The Im(Epsilon), Re(Epsilon) of dielectric function and reflectivity of γ-Al_2O_3 are higher than that of α-Al_2O_3. When the laser wavelength is 10.6 μm, the reflectivity can reach 40.1%, seven times of that of α-Al_2O_3.
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