BaBPO_5晶体晶格振动光谱研究与第一性原理计算  

Vibrational spectra and first principles calculation of BaBPO_5 crystal

作　　者：张季[1,2,3] 王迪[1] 张德明[1] 张庆礼[1] 万松明[1] 孙敦陆[1] 殷绍唐[1] 

机构地区：[1]中国科学院安徽光学精密机械研究所,合肥230031 [2]中国科学院大学,北京100049 [3]安徽新华学院,合肥230088

出　　处：《物理学报》2013年第3期393-400,共8页Acta Physica Sinica

基　　金：国家自然科学重点基金(批准号:50932005;90922003;51172236);国家自然科学青年基金(批准号:51102239)资助~~

摘　　要：通过偏振拉曼光谱和第一性原理计算对非线性光学晶体BaBPO5的晶格振动模式进行了研究.实验得到了不同几何配置下、在100—1600cm(-1)范围内的晶体偏振拉曼光谱与傅里叶变换红外吸收谱,结合因子群分析方法研究了晶体的外振动与内振动模式特征.分析表明拉曼振动主要来自于PO4四面体和BO4四面体的振动,且PO4基团振动具有较强的拉曼与红外活性.此外,根据第一性原理对晶体拉曼振动进行了数值模拟,进一步明确了拉曼峰与晶体中原子振动的对应关系,计算表明拉曼光谱中位于672cm(-1)峰位来自晶体中B—O—P键的伸缩振动,这是晶体中PO4四面体和BO4四面体共顶点连接的特征结构在光谱中的体现.In this paper, the lattice vibrational modes of the nonlinear optical crystal BaBPO5 are studied using polarized Raman spectrum and the first-principles calculation. The polarized Raman spectra are obtained in different configurations and recorded in a range of 100–1600 cm？1. Combining the experimental data of the FT-IR spectrum, the lattice vibrational modes of the internal and external vibrations are analyzed by the factor group analysis method. The results indicate that the primary Raman peaks of the BaBPO5 crystal are ascribed to the internal vibrations of the PO4 and BO4 tetrahedrons, and the vibrations of the PO4 tetrahedron show strong Raman-and IR-activity. On the other hand, the first-principles calculation indicates the correlation of the vibrational modes with the atomic activities. Especially, the Raman peak located at 672 cm？1 is ascribed to the vibration of the B–O–P bond, which is the connector between the PO4 and BO4 tetrahedron. These results obtained in this work are important for understanding the micro-structures of the BaBPO5 crystal, and the further study on the crystal growth mechanism.

关 键 词：BaBPO5晶体 拉曼光谱 第一性原理 振动模式 

分 类 号：O469[理学—凝聚态物理]