Predicting Global Minimum in Complex Beryllium Borate System for Deep-ultraviolet Functional Optical Applications
文献类型：期刊论文
| 作者 | Bian, Q (Bian, Qiang); Yang, ZH (Yang, Zhihua) ; Wang, Y (Wang, Ying); Cao, C (Cao, Chao); Pan, SL (Pan, Shilie)
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| 刊名 | SCIENTIFIC REPORTS
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| 出版日期 | 2016 |
| 卷号 | 6期号:10 |
| 通讯作者 | Yang, ZH |
| 英文摘要 | 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. |
| 收录类别 | SCI |
| WOS记录号 | WOS:000385463200001 |
| 源URL | [http://ir.xjipc.cas.cn/handle/365002/4632]  |
| 专题 | 新疆理化技术研究所_中国科学院特殊环境功能材料与器件重点试验室 新疆理化技术研究所_材料物理与化学研究室 |
| 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 |
| 推荐引用方式 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). |
| 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). |
| MLA | Bian, Q ,et al."Predicting Global Minimum in Complex Beryllium Borate System for Deep-ultraviolet Functional Optical Applications".SCIENTIFIC REPORTS 6.10(2016). |
入库方式： OAI收割
来源：新疆理化技术研究所
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