| 碱式磷酸锌光学性质的理论计算及其实验验证 |
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| 引用本文： | 罗楠楠,曹国炜,郄元元,张然,王春晓,公丕富,李志华,林哲帅.碱式磷酸锌光学性质的理论计算及其实验验证[J].人工晶体学报,2021,50(3):454-460. |
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| 作者姓名： | 罗楠楠 曹国炜 郄元元 张然 王春晓 公丕富 李志华 林哲帅 |
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| 作者单位： | 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 |
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| 摘 要： | Zn2(OH)PO4 (ZPOH)属于正交晶系,其空间群为P21212,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。
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| 关 键 词： | Zn2(OH)PO4 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 |
| 收稿时间： | 2020-11-24 |
Theoretical Calculation of Optical Properties of Zn2(OH)PO4 and Its Experimental Verification |
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| LUO Nannan,CAO Guowei,QIE Yuanyuan,ZHANG Ran,WANG Chunxiao,GONG Pifu,LI Zhihua,LIN Zheshuai.Theoretical Calculation of Optical Properties of Zn2(OH)PO4 and Its Experimental Verification[J].Journal of Synthetic Crystals,2021,50(3):454-460. |
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| Authors: | LUO Nannan CAO Guowei QIE Yuanyuan ZHANG Ran WANG Chunxiao GONG Pifu LI Zhihua LIN Zheshuai |
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| Abstract: | The crystalline structure of Zn2(OH)PO4 (ZPOH) belongs to orthorhombic unit cell structure, space group of P21212, 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 Zn2(OH)PO4 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. |
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| Keywords: | Zn2(OH)PO4 hydrothermal method SHG effect plane-wave pseudopotential ultraviolet (UV) cut-off edge linear refractive index thermal stability |
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