Predicting Global Minimum in Complex Beryllium Borate System for Deep-ultraviolet Functional Optical Applications
Bian, Q (Bian, Qiang); Yang, ZH (Yang, Zhihua); Wang, Y (Wang, Ying); Cao, C (Cao, Chao); Pan, SL (Pan, Shilie); Yang, ZH
2016
发表期刊SCIENTIFIC REPORTS
卷号6期号:10
摘要Searching for high performance materials for optical communication and laser industry in deep-ultraviolet (DUV) region has been the subject of considerable interest. Such materials by design from scratching on multi-component complex crystal systems are challenging. Here, we predict, through density function calculations and unbiased structure searching techniques, the formation of quaternary NaBeBO3 compounds at ambient pressure. Among the four low-energy phases, the P6(3)/m structure exhibits a DUV cutoff edge of 20 nm shorter than alpha-BaB2O4 (189 nm) - the best-known DUV birefringent material. While the P-6 structure exhibits one time second-harmonic generation efficiency of KH2PO4 and possesses excellent crystal growth habit without showing any layer habit as observed in the only available DUV nonlinear optical material KBe2BO3F2, whose layer habit limits its wide industrial applications. These NaBeBO3 structures are promising candidates for the next generation of DUV optical materials, and the structure prediction technique will shed light on future optical materials design.
DOI10.1038/srep34839
收录类别SCI
WOS记录号WOS:000385463200001
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被引频次:4[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.xjipc.cas.cn/handle/365002/4632
专题中国科学院特殊环境功能材料与器件重点试验室
通讯作者Yang, ZH
作者单位1.Chinese Acad Sci, Xinjiang Tech Inst Phys & Chem, Key Lab Funct Mat & Devices Special Environm, Xinjiang Key Lab Elect Informat Mat & Devices, 40-1 South Beijing Rd, Urumqi 830011, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
3.Hangzhou Normal Univ, Dept Phys, Hangzhou 310036, Zhejiang, Peoples R China
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Bian, Q ,Yang, ZH ,Wang, Y ,et al. Predicting Global Minimum in Complex Beryllium Borate System for Deep-ultraviolet Functional Optical Applications[J]. SCIENTIFIC REPORTS,2016,6(10).
APA Bian, Q ,Yang, ZH ,Wang, Y ,Cao, C ,Pan, SL ,&Yang, ZH.(2016).Predicting Global Minimum in Complex Beryllium Borate System for Deep-ultraviolet Functional Optical Applications.SCIENTIFIC REPORTS,6(10).
MLA Bian, Q ,et al."Predicting Global Minimum in Complex Beryllium Borate System for Deep-ultraviolet Functional Optical Applications".SCIENTIFIC REPORTS 6.10(2016).
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