论文部分内容阅读
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。
The Raman spectra of Ca3NbGa3S i2O14 crystal (CNGS) were calculated based on space group theory (SPT) and the Raman spectra of CNGS were measured. According to the crystal structure, two clusters (Ca3NbGa2SiO12, Ca3NbGaSi2O12) were constructed and Raman spectra were calculated and simulated by density functional theory (DFT). The results show that the theory and experiment are in good agreement. The good piezoelectricity of CNGS originates from the large polarizability anisotropy of two clusters.