| SrHfO3和SrTiO3光学特性的第一性原理研究 |
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| 引用本文： | 王渊旭,王春雷,钟维烈,赵明磊,李吉超,薛旭艳. SrHfO3和SrTiO3光学特性的第一性原理研究[J]. 物理学报, 2004, 53(1): 214-217 |
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| 作者姓名： | 王渊旭 王春雷 钟维烈 赵明磊 李吉超 薛旭艳 |
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| 作者单位： | 山东大学物理与微电子学院，济南 250100 |
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| 基金项目： | 国家重点基础研究规划项目(批准号：G1998061408)和山东大学青年自然科学基金(批准号：11160053187005)资助的课题. |
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| 摘 要： | 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.关键词：平面波法计算光学常量和参数铁电体
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| 关 键 词： | 平面波法计算 光学常量和参数 铁电体 |
| 文章编号： | 1000-3290/2004/53(01)/0214-04 |
| 收稿时间： | 2003-02-26 |
| 修稿时间： | 2003-05-04 |
Optical properties of SrTiO3 and SrHfO3 by first principle calculations |
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| Wang Yuan-Xu,Wang Chun-Lei,Zhong Wei-Lie,Zhao Ming-Lei,Li Ji-Chao and Xue Xu-Yan. Optical properties of SrTiO3 and SrHfO3 by first principle calculations[J]. Acta Physica Sinica, 2004, 53(1): 214-217 |
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| Authors: | Wang Yuan-Xu Wang Chun-Lei Zhong Wei-Lie Zhao Ming-Lei Li Ji-Chao Xue Xu-Yan |
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| Abstract: | 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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| Keywords: | plane wave method calculation optical constants and parameter ferroelectrics |
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