title: Predicting Global Minimum in Complex Beryllium Borate System for Deep-ultraviolet Functional Optical Applications.
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 NaBeBO3compounds 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 KH2PO4and 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 NaBeBO3structures are promising candidates for the next generation of DUV optical materials, and the structure prediction technique will shed light on future optical materials design.
authors.affiliation: Key Laboratory of Functional Materials and Devices for Special Environments, Xinjiang Technical Institute of Physical &Chemistry, Chinese Academy of Science; Xinjiang Key Laboratory of Electronic Information Materials and Devices, 40-1 South Beijing Road, Urumqi 830011, China.|University of Chinese Academy of Sciences, Beijing 100049, China.
authors.forename: Qiang
authors.initials: Q
authors.lastname: Bian
authors.affiliation: Key Laboratory of Functional Materials and Devices for Special Environments, Xinjiang Technical Institute of Physical &Chemistry, Chinese Academy of Science; Xinjiang Key Laboratory of Electronic Information Materials and Devices, 40-1 South Beijing Road, Urumqi 830011, China.
authors.forename: Zhihua
authors.initials: Z
authors.lastname: Yang
authors.affiliation: Key Laboratory of Functional Materials and Devices for Special Environments, Xinjiang Technical Institute of Physical &Chemistry, Chinese Academy of Science; Xinjiang Key Laboratory of Electronic Information Materials and Devices, 40-1 South Beijing Road, Urumqi 830011, China.
authors.forename: Ying
authors.initials: Y
authors.lastname: Wang
authors.affiliation: Department of Physics, Hangzhou Normal University, Hangzhou 310036, China.
authors.forename: Chao
authors.initials: C
authors.lastname: Cao
authors.affiliation: Key Laboratory of Functional Materials and Devices for Special Environments, Xinjiang Technical Institute of Physical &Chemistry, Chinese Academy of Science; Xinjiang Key Laboratory of Electronic Information Materials and Devices, 40-1 South Beijing Road, Urumqi 830011, China.
authors.forename: Shilie
authors.initials: S
authors.lastname: Pan