硅酸镓镧晶体的喇曼散射及密度泛函研究

硅酸镓镧晶体的喇曼散射及密度泛函研究

赵朋^1,2,夏海瑞²,孙尚倩²,刘凤芹²,周城¹,张仲¹

1．济南大学理学院，山东济南250022； 2．山东大学物理与微电子学院，山东济南250100

收稿日期:2006-02-10 修回日期:1900-01-01 出版日期:2006-10-24 发布日期:2006-10-24
通讯作者: 赵朋

Raman scattering and DFT investigation of LGS crystal

ZHAO Peng,XIA Hai-rui,SUN Shang-qiang,LIU FEng-qin,ZHOU CHeng,ZHANG ZHong

1．School of Science, Jinan Univ., Jinan 250022, Shandong, China；2．School of Physics and Microelectronics, Shandong Univ., Jinan 250100, Shandong, China

Received:2006-02-10 Revised:1900-01-01 Online:2006-10-24 Published:2006-10-24
Contact: ZHAO Peng

摘要/Abstract

摘要： 根据空间群理论（SPT）计算了硅酸镓镧晶体(La3Ga5SiO14，简称LGS)的喇曼光谱，并测量了LGS的室温喇曼光谱.根据晶体结构，构造了3个团簇（La3Ga4O12, La3Ga3SiO12和La3Ga2Si2O12），利用密度泛函理论(DFT)对喇曼光谱进行了计算和模拟.结果表明理论与实验非常吻合，LGS良好的压电性起源于3个团簇大的极化率各向异性.

关键词: LGS晶体, 喇曼光谱, 密度泛函理论 , 空间群

Abstract: Raman spectra of La3Ga5SiO14 (LGS) crystal were calculated based on the space group theory (SPT) and were measured under room temperature. According to the structure of LGS crystal three clusters (La3Ga4O12, La3Ga3SiO12 and La3Ga2Si2O12) were constructed. The densityfunctional theory (DFT) calculations were made on the three clusters to model the Raman spectra. Excellent agreement has been achieved between Raman spectra calculated by the SPT theory, DFT theory and those observed in experiments. The excellent piezoelectric properties of LGS are mainly attributed to the large polarizability anisotropy of La3Ga4O12, La3Ga3SiO12 and La3Ga2Si2O12 clusters.

Key words: densityfunctional theoryLG , space group, Raman spectra, LGS crystal

赵朋,夏海瑞,孙尚倩,刘凤芹,周城,张仲 . 硅酸镓镧晶体的喇曼散射及密度泛函研究[J]. J4, 2006, 41(5): 112-114 .

ZHAO Peng,XIA Hai-rui,SUN Shang-qiang,LIU FEng-qin,ZHOU CHeng,ZHANG ZHong . Raman scattering and DFT investigation of LGS crystal[J]. J4, 2006, 41(5): 112-114 .

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