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)
2016
Source PublicationSCIENTIFIC REPORTS
ISSN2045-2322
Volume6Issue:10Pages:1-9
Abstract

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
Indexed BySCI
WOS IDWOS:000385463200001
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Document Type期刊论文
Identifierhttp://ir.xjipc.cas.cn/handle/365002/4632
Collection中国科学院特殊环境功能材料与器件重点试验室
材料物理与化学研究室
Corresponding AuthorYang, ZH (Yang, Zhihua); Pan, SL (Pan, Shilie)
Affiliation1.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
Recommended Citation
GB/T 7714
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):1-9.
APA Bian, Q ,Yang, ZH ,Wang, Y ,Cao, C ,&Pan, SL .(2016).Predicting Global Minimum in Complex Beryllium Borate System for Deep-ultraviolet Functional Optical Applications.SCIENTIFIC REPORTS,6(10),1-9.
MLA Bian, Q ,et al."Predicting Global Minimum in Complex Beryllium Borate System for Deep-ultraviolet Functional Optical Applications".SCIENTIFIC REPORTS 6.10(2016):1-9.
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