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Optical properties of ideal gamma-Al2O3 and with oxygen point defects: an ab initio study

机译：理想的γ-Al2O3的光学性质和具有氧点缺陷：从头算研究

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The optical properties of pure gamma-Al2O3 and in the presence of oxygen point defects are investigated by the density functional theory approach using the PBE-GGA and TB-mBJ-GGA schemes. The optical properties of the modeled imperfect crystal show closer agreement with the experimental results than the ideal crystal. The defects produce extra sharp bands and sub-bands, in the bandgap region. The TB-mBJ scheme provides better descriptions of the bandgaps and positions of the sub-bands compared to the experiments than the PBE-GGA scheme. The imaginary part of the dielectric function reveals that the sub-bands produced by the oxygen point defects act as trapping centers. The real part of the dielectric function and the index of refraction are also strongly affected by these defects and increase at 0 eV, decrease at 5 eV and remain constant at 80 eV with the defects. The intensities of the optical spectra are calculated by PBE-GGA to be higher than those of TB-mBJ. The higher intensities are mainly ascribed to the matrix elements of the linear momentum operator.
机译：通过使用PBE-GGA和TB-mBJ-GGA方案的密度泛函理论方法研究了纯γ-Al2O3的光学性质以及在存在氧点缺陷的情况下的光学性质。与理想晶体相比，模拟的不完美晶体的光学性能与实验结果显示出更接近的一致性。缺陷在带隙区域中产生额外的尖锐带和子带。与实验相比，TB-mBJ方案比PBE-GGA方案更好地描述了带隙和子带的位置。介电函数的虚部表明，由氧点缺陷产生的子带充当俘获中心。介电函数的实部和折射率也受到这些缺陷的强烈影响，并且随着缺陷的增加，在0 eV处增大，在5 eV处减小，在80 eV处保持恒定。通过PBE-GGA计算出的光谱强度要高于TB-mBJ。较高的强度主要归因于线性动量算符的矩阵元素。

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