| 钛酸盐非线性光学晶体结构建模与光学性质研究 |
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| 引用本文： | 刘景顺,杨森,史志铭,李明伟,马凡,李康宁.钛酸盐非线性光学晶体结构建模与光学性质研究[J].内蒙古工业大学学报,2009,28(3):199-203. |
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| 作者姓名： | 刘景顺 杨森 史志铭 李明伟 马凡 李康宁 |
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| 作者单位： | [1]内蒙古工业大学材料科学与工程学院,呼和浩特010051 [2]哈尔滨工业大学材料科学与工程学院．哈尔滨150001,呼和浩特010051 |
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| 摘 要： | 采用Materials Studio软件对钛酸钡（BaTiO3）和钛酸锶（SrTiO3）两种非线性光学晶体建立晶体结构模型,基于密度泛函理论（DFT）量子力学第一性原理方法,利用MS软件中CASTEP模块对两种钛酸盐能带结构、态密度和电子密度差异以及光学性质进行了研究.结果表明：SrTiO3晶体具有较大倍频系数,优于BaTiO3晶体;电子密度的差异对两种晶体的物理性质有决定性的影响;在不同频率变化范围,两种晶体光学性质均呈现非线性效应,具有宽的透光范围,对进一步应用其非线性光学性质提供了一定的参考.
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| 关 键 词： | BaTiO3 SrTiO3 非线性光学 结构建模 光学性质 |
RESEARCH ON STRUCTURE MODEL BUILDING FOR TITANATE NON-LINEAR OPTICAL CRYSTALS AND THEIR OPTICAL PROPERTIES |
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| Institution: | LIU Jing-shun,YANG Sen,SHI Zhi-ming,LI Mingwei,MA Fan,LI Kang-ning(1.School of Materials Science and Engineering,Inner Mongolia University of Technology,Hohhot 010051,China;2.School of Materials Science and Engineering,Harbin Institute of Technology,Harbin 150001,China) |
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| Abstract: | The crystal structure model is built for non-linear optical crystals of BaTiO3 and SrTiO3 by means of software ＂Materials Studio＂.Based on the first principle of quantum mechanics of the density functional theory（DFT） and with the use of CASTEP of MS software,properties of BaTiO3 and SrTiO3,such as the band structure,density of states,electron density difference and optical character,are studied.Results show that SrTiO3 has bigger frequency doubling coefficient（FDC） than BaTiO3,and the effect of the electron density difference on physical properties of these two kinds of crystals is critical.Within different ranges of frequency variation,the optical properties of both BaTiO3 and SrTiO3 manifest non-linear effects with wide transmission.This finding proves to be very useful for promoting further applications of the crystals＇ non-linear optical properties. |
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| Keywords: | BaTiO3 SrTiO3 non-linear optics structure model building optical properties |
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