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中国物理学会期刊

SrHfO3和SrTiO3光学特性的第一性原理研究

CSTR: 32037.14.aps.53.214

Optical properties of SrTiO3 and SrHfO3 by first principle calculations

CSTR: 32037.14.aps.53.214
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  • 用全电势线性缀加平面波法(FLAPW)计算了SrTiO3和SrHfO3的光学特性,即介电函数虚部ε2(ω)、光学吸收系数I(ω)和反射率R(ω).对它们光学特性进行了对比分析,给出了它们光学特性的差别,并进行了解释.计算的SrTiO3光学谱分别在4.4,7.4,8.3和23.6eV处出现峰值,且其在4.4eV处的峰值比较高而尖.计算结果与实验值符合得很好.

     

    We have calculated the optical properties (the imaginary part of dielectric function ε2(ω), the optical absorption coefficient I(ω), the reflectivity R(ω) of SrTiO3 and SrHfO3 by the full potential linearized augmented plane wave (FLAPW)method. Through comparing their optical properties, we obtained the ifference between SrTiO3 and SrHfO3 and explained such a difference. Our calculated optical spectra have mainly four peaks around 4.4, 7.4, 8.3 and 23.6 eV, and the peak at about 4.4eV is sharp and high. Our calculated results are in good agreement with the experimental data.

     

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