%0 Journal Article
%T Vibrational spectra and first principles calculation of BaBPO5 crystal<br>BaBPO5晶体晶格振动光谱研究与第一性原理计算
%A Zhang Ji
%A Wang Di
%A Zhang De-Ming
%A Zhang Qing-Li
%A Wan Song-Ming
%A Sun Dun-Lu
%A Yin Shao-Tang
%A <br>张季
%A 王迪
%A 张德明
%A 张庆礼
%A 万松明
%A 孙敦陆
%A 殷绍唐
%J 物理学报
%D 2013
%I 
%X 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.
%K single crystal BaBPO5
%K Raman spectroscopy
%K first-principles theory
%K vibration mode<br>BaBPO5晶体
%K 拉曼光谱
%K 第一性原理
%K 振动模式
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=29DF2CB55EF687E7EFA80DFD4B978260&aid=96293AEB9294B34D5322AB10F3E3A8EF&yid=FF7AA908D58E97FA&iid=38B194292C032A66&journal_id=1000-3290&journal_name=物理学报&referenced_num=0&reference_num=0