Ca3(BO3)2晶体的受激Raman散射活性模式研究

量子电子学报

Ca3(BO3)2晶体的受激Raman散射活性模式研究

姚亚楠1,2 张树杰1,2 顾桂新1 万松明1,3

1 中国科学院安徽光学精密机械研究所安徽省光子器件与材料重点实验室，安徽合肥 230031； 2 中国科学技术大学，安徽合肥 230026； 3 上海大学省部共建高品质特殊钢冶金与制备国家重点实验室，上海 200072

出版日期:2019-03-28 发布日期:2019-03-20
通讯作者: smwan@aiofm.ac.cn E-mail:smwan@aiofm.ac.cn
作者简介:姚亚楠（1992 -），男，安徽阜阳人，研究生，从事新型激光晶体生长与性能研究。E-mail：yaopu808@mail.ustc.edu.cn
基金资助:
Supported by National Natural Science Foundation of China (国家自然科学基金，51372246) and Open Project of State Key Laboratory of Advanced Special Steel, Shanghai University (上海大学省部共建高品质特殊钢冶金与制备国家重点实验室开放课题)

Studies on the stimulated Raman scattering active mode of the Ca3(BO3)2 crystal

YAO Yanan1,2,ZHANG Shujie1,2,GU Guixin1,WAN Songming1,3

1 Anhui Institute of Optics and Fine Mechanics, Anhui Key Laboratory for Photonic Devices and Materials, Chinese Academy of Sciences, Hefei 230031, China; 2 University of Science and Technology of China, Hefei 230026, China; 3 State Key Laboratory of Advanced Special Steel, Shanghai University, Shanghai 200072, China

Published:2019-03-28 Online:2019-03-20

摘要/Abstract

摘要： Ca3(BO3)2是一种可应用于紫外波段的新型受激Raman散射（SRS）晶体，但对其SRS活性模式的研究还未深入开展。本文采用密度泛函理论（DFT）计算方法研究了Ca3(BO3)2晶体的Raman光谱，对晶体的所有Raman活性振动模式进行了指认，确认了晶体的SRS活性模式起源于BO33–基团的全对称伸缩振动。CaCO3和Ca(NO3)2晶体的SRS活性模式也起源于平面三角基团（CO32–和NO3–）的全对称伸缩振动，但它们的强度远大于Ca3(BO3)2。电子云密度分析的结果显示：Ca3(BO3)2、CaCO3、Ca(NO3)2三种晶体的SRS活性模式的强度与BO33–、CO32–、NO3–三种基团的电子共轭效应正相关。DFT计算研究的结果表明：硼原子的同位素效应不影响Ca3(BO3)2晶体SRS活性模式的线宽。泵浦激光沿晶轴aH或cH传播时晶体的Raman散射截面大致相等。

关键词: 材料, Raman光谱, 受激Raman散射晶体, 电子结构, 密度泛函理论计算

Abstract: Ca3(BO3)2 crystal is a new stimulated Raman scattering (SRS) crystal applied in the UV region. However, its SRS-active mode has not been deeply studied. In this paper, the Raman spectrum of the crystal was studied by the density functional theory (DFT) calculation. All of the Raman-active modes were assigned, and the SRS-active mode was confirmed to be attributed to the fully symmetric vibration of the BO33–group. The SRS-active modes of the CaCO3 and Ca(NO3)2 crystals also arise from the fully symmetric vibrations of planar triangular groups (CO32– and NO3–), but their intensities are much higher than that of Ca3(BO3)2. Electron density analyses showed that the intensities of the SRS-active modes of the Ca3(BO3)2, CaCO3 and Ca(NO3)2 crystals are positively correlated with the electronic conjugation effects of the BO33–, CO32–, and NO3– groups. The DFT calculation showed that the isotopic effect of boron is negligible on the line-width of the Ca3(BO3)2 SRS-active mode. When the pump laser propagates along the crystallographic aH or cH axes, the crystal Raman scattering cross sections are close.

Key words: materials；Raman spectrum, stimulated Raman scattering crystal, electronic structure, density functional theory calculation

姚亚楠1,2 张树杰1,2 顾桂新1 万松明1,3. Ca3(BO3)2晶体的受激Raman散射活性模式研究[J]. 量子电子学报.

YAO Yanan1,2,ZHANG Shujie1,2,GU Guixin1,WAN Songming1,3. Studies on the stimulated Raman scattering active mode of the Ca3(BO3)2 crystal[J]. Chinese Journal of Quantum Electronics.

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