| 尿素晶体线性和非线性光学系数的计算 |
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| 引用本文： | 韩胜元,卢贵武,张军,夏海瑞,王春雷. 尿素晶体线性和非线性光学系数的计算[J]. 人工晶体学报, 2006, 35(6): 1346-1350 |
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| 作者姓名： | 韩胜元 卢贵武 张军 夏海瑞 王春雷 |
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| 作者单位： | 中国石油大学物理科学与技术学院,东营,257061;中国石油大学数理系,北京,102249;山东大学物理与微电子学院,济南,250100 |
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| 基金项目： | 国家自然科学基金(No.10274043)，山东省自然科学基金(No.Y2003A01) |
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| 摘 要： | 本文使用从头计算平面波赝势法计算了尿素晶体的电子能带结构、线性和非线性光学系数,折射率和倍频系数的计算结果与实验结果基本符合.计算发现尿素晶体中C、N和O元素的2p轨道电子态发生了明显杂化,而能量较高的2p轨道电子态的杂化是其非线性光学效应的主要来源.
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| 关 键 词： | 尿素晶体 电子结构 倍频系数 从头计算 |
| 文章编号： | 1000-985X（2006）06-1346-05 |
| 收稿时间： | 2006-07-18 |
| 修稿时间： | 2006-07-18 |
Calculations for the Linear and Nonlinear Optical Coefficients of UREA Crystals |
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| HAN Sheng-yuan,LU Gui-wu,ZHANG Jun,XIA Hai-rui,WANG Chun-lei. Calculations for the Linear and Nonlinear Optical Coefficients of UREA Crystals[J]. Journal of Synthetic Crystals, 2006, 35(6): 1346-1350 |
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| Authors: | HAN Sheng-yuan LU Gui-wu ZHANG Jun XIA Hai-rui WANG Chun-lei |
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| Affiliation: | 1. College of Physics Science and Technology, China University of Petroleum, Dongying 257061, China; 2. Department of Mathematics and Physics, China University of Petroleum, Beijing 102249, China; 3. College of Physics and Micro-electronics, Shandong University, Jinan 250100, China |
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| Abstract: | Based on the first principles plane-wave pseudopotential method,the electronic structure,linear and nonlinear optical(NLO) coefficients of urea(CO(NH_2)_2) crystal have been calculated.The calculated results for the refractive indices and second-harmonic-generation(SHG) coefficients are agree with experimental results.It is found that 2p electron states of C,O,and N atoms of urea are hybridized obviously,and that the primary contribution to the NLO behaviour comes from the hybridization of the 2p electron states with higher energy. |
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| Keywords: | urea crystal electronic structure second-harmonic-generation coefficients first-principles calculations |
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