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 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.
Highlights
Theoretical search methods can be classified into three categories
Through searching free energy surfaces via the newly developed Artificial Bee Colony (ABC) algorithm as implemented in the CALYPSO code[37,38], we have extensively explored the stable phases of NaBeBO3 at ambient pressure, and obtained a comprehensive set of structures for NaBeBO3
By using the newly developed ABC structure searching algorithm and density functional total energy calculations, we systematically studied the possible existing phases of the NaBeBO3 quaternary compound at ambient pressure
Summary
Theoretical search methods can be classified into three categories. The first method used to search optical crystal structure is atom/group/mixing-substitution[26,27,28]. The second method is high-throughput computational materials design[29] by analyzing and calculating large quantities of known candidate structures to discover useful material systems. This method requires a good descriptor that can rapidly characterize relative properties, through using this descriptor to search new materials in enormous data repositories. The four lowest energy NaBeBO3 structures possess superior linear and nonlinear optical properties, as well as good chemical stability. They are attractive candidates for the generation of DUV birefringent or DUV NLO materials. Such research offers a key route to structural determination of materials with specific functional optical properties
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