碱式磷酸锌光学性质的理论计算及其实验验证  

Theoretical Calculation of Optical Properties of Zn_(2)(OH)PO_(4) and Its Experimental Verification

作　　者：罗楠楠 曹国炜 郄元元 张然[1] 王春晓[1] 公丕富 李志华[1] 林哲帅[3] LUO Nannan;CAO Guowei;QIE Yuanyuan;ZHANG Ran;WANG Chunxiao;GONG Pifu;LI Zhihua;LIN Zheshuai(College of Chemistry,Chemical Engineering and Materials Science,Collaborative Innovation Center of Functionalized Probe for Chemical Imaging in Universities of Shandong,Key Laboratory of Molecular and Nano Probes,Ministry of Education,Shandong Normal University,Jinan 250014,China;ASTRO-Century Education and Thchnology Co.,Ltd.,Zibo 255039,China;Beijing Center for Crystal Research and Development,Technical Institute of Physics and Chemistry,Chinese Academy of Sciences,Beijing 100190,China)

机构地区：[1]山东师范大学,分子与纳米探针教育部重点实验室,山东省高校化学成像功能探针协同创新中心,化学化工与材料科学学院,济南250014 [2]世纪天鸿教育科技股份有限公司,淄博255039 [3]中国科学院理化技术研究所,人工晶体研究发展中心,北京100190

出　　处：《人工晶体学报》2021年第3期454-460,共7页Journal of Synthetic Crystals

基　　金：Shandong Natural Science Foundation of China(ZR2018MB006)。

摘　　要：Zn_(2)(OH)PO_(4)(ZPOH)属于正交晶系,其空间群为P 21212,该结构没有对称中心。基于赝势平面波方法,计算了ZPOH的电子结构,线性折射率和倍频(SHG)系数,并拟合了色散方程。为了验证计算值,使用水热法合成了ZPOH微晶,实验测得其SHG效应与理论计算相符,同时测试了ZPOH的紫外(UV)吸收边及其热稳定性。The crystalline structure of Zn_(2)(OH)PO_(4)(ZPOH)belongs to orthorhombic unit cell structure,space group of P 21212,which has no center of symmetry.Based on the plane-wave pseudopotential ab initio method,the electronic structure,linear refractive indices and second harmonic generation(SHG)coefficients of Zn 2(OH)PO 4 were calculated and the Sellmeier equations were also fitted.To verify the calculated values,ZPOH was synthesized using hydrothermal method,and the measured SHG effect is in accordance with the theoretical calculation.The ultraviolet(UV)cut-off edge and thermal stability of ZPOH were also reported for the first time.

关 键 词：Zn_(2)(OH)PO_(4) 水热法 倍频效应 赝势平面波 紫外吸收边 线性折射率 热稳定性 

分 类 号：O734[理学—晶体学]