Predicting Global Minimum in Complex Beryllium ... - CyberLeninka
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Predicting Global Minimum in Complex Beryllium ... - CyberLeninka
1Key Laboratory of Functional Materials and Devices for Special ... tion sizes up to six NaBeBO3 formula units (f.u.) per simulation cell were performed twice at ... The nature of this bonding was probed by calculating the electron localization ... In the NaBeBO3 structures, the Na-O bonds are ionic, and the B-O bonds are.
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received: 18 August 2016 accepted: 20 September 2016 Published: 13 October 2016
Predicting Global Minimum in Complex Beryllium Borate System for Deep-ultraviolet Functional Optical Applications Qiang Bian1,2, Zhihua Yang1, Ying Wang1, Chao Cao3 & Shilie Pan1 Searching for high performance materials for optical communication and laser industry in deepultraviolet (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 P63/m structure exhibits a DUV cutoff edge of 20 nm shorter than α-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. Viable DUV (
