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.
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, La3Ca3SiO12, and La3 Ga2Si2O12 ） 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.
出处
《山东大学学报（理学版）》
CAS
CSCD
北大核心
2006年第5期112-114,共3页
Journal of Shandong University(Natural Science)
基金
国家自然科学基金资助项目(10274043)
济南大学校基金资助项目(Y0512)
山东大学物理与微电子学院教改项目
山东大学晶体材料国家实验室开放课题
