SrHfO_3和SrTiO_3光学特性的第一性原理研究  

Optical properties of SrTiO_3 and SrHfO_3 by first principle calculations

作　　者：王渊旭[1] 王春雷[1] 钟维烈[1] 赵明磊[1] 李吉超[1] 薛旭艳[1] 

机构地区：[1]山东大学物理与微电子学院,济南250100

出　　处：《物理学报》2004年第1期214-217,共4页Acta Physica Sinica

基　　金：国家重点基础研究规划项目 (批准号 :G19980 614 0 8);山东大学青年自然科学基金 (批准号 :11160 0 5 3 1870 0 5 )资助的课题~~

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 2 3 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 ε 2(ω) , the optical absorption coefficient I(ω ), the reflectivity R(ω) of SrTiO 3 and SrHfO 3 by the full potential linearized augmented plane wave (FLAPW)method. Through comparing their optical properties, we obtained the ifference between SrTiO 3 and SrHfO 3 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.

关 键 词：平面波法 光学常量 光学参量 铁电体 光学吸收系数 反射率 介电函数 铪酸锶 钛酸锶 电介质材料 

分 类 号：O482[理学—固体物理]