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| Ca3NbGa3Si2O14晶体的拉曼散射及密度泛函研究 | |
| 引用本文： | 赵朋,夏海瑞,冉栋刚,凌宗成,周城,王培吉,张仲,石绪忠,袁多荣.Ca3NbGa3Si2O14晶体的拉曼散射及密度泛函研究[J].人工晶体学报,2006,35(3):604-607,593. |
| 作者姓名： | 赵朋 夏海瑞 冉栋刚 凌宗成 周城 王培吉 张仲 石绪忠 袁多荣 |
| 作者单位： | 1. 济南大学理学院,济南,250022;山东大学物理与微电子学院,济南,250100 2. 山东大学物理与微电子学院,济南,250100 3. 济南大学理学院,济南,250022 4. 山东大学晶体材料国家重点实验室,济南,250100 |
| 基金项目： | 国家自然科学基金(No.10274043)，济南大学校基金(No.Y0512)，山东大学晶体材料国家实验室开放课题 |
| 摘 要： | 根据空间群理论(SPT)计算了Ca3NbGa3S i2O14晶体(简称CNGS)的拉曼光谱,并测量了CNGS的室温拉曼光谱。根据晶体结构,构造了两个团簇(Ca3NbGa2S iO12,Ca3NbGaS i2O12),利用密度泛函理论(DFT)对拉曼光谱进行了计算和模拟。结果表明理论与实验非常吻合,CNGS良好的压电性起源于两个团簇大的极化率各向异性。 |
| 关 键 词： | CNGS晶体 拉曼光谱 空间群 密度泛函理论 |
| 文章编号： | 1000-985X（2006）03-0604-04 |
| 收稿时间： | 2005-12-12 |
| 修稿时间： | 2005-12-12 |
Raman Scattering and DFT Investigation of CNGS Crystal |
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| ZHAO Peng,XIA Hai-rui,RAN Dong-gang,LING Zong-cheng,ZHOU Cheng,WANG Pei-ji,ZHANG Zhong,SHI Xu-zhong,YUAN Duo-rong.Raman Scattering and DFT Investigation of CNGS Crystal[J].Journal of Synthetic Crystals,2006,35(3):604-607,593. | |
| Authors: | ZHAO Peng XIA Hai-rui RAN Dong-gang LING Zong-cheng ZHOU Cheng WANG Pei-ji ZHANG Zhong SHI Xu-zhong YUAN Duo-rong |
| Institution: | 1. School of Science, Jinan University, Jinan 250022, China; 2. School of Physics and Microelectronics, Shandong University, Jinan 250100, China; 3. State Key Laboratary of Crystal Materials, Shandong University, Jinan 250100, China |
| Abstract: | Raman spectra of Ca_3NbGa_3Si_2O_(14)(CNGS) crystal were calculated based on the space group theory(SPT) and measured under the room temperature.Two clusters(Ca_3NbGa_2SiO_(12) and Ca_3NbGaSi_2O_(12)) were constructed according to the structure of CNGS crystal.The density-functional theory(DFT) calculations were made on the two clusters to model the Raman spectra.An excellent agreement has been achieved between Raman spectra calculated by the SPT theory,DFT theory and those observed in the experiments.The excellent piezoelectric properties of CNGS are mainly attributed to the large polarizability anisotropy of Ca_3NbGa_2SiO_(12)and Ca_3NbGaSi_2O_(12) clusters. |
| Keywords: | CNGS crystal Raman spectra space group density-functional theory |
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