论文标题
将Berborite视为潜在的深硫酸盐非线性光学晶体，从第一原理
Predicting Berborite as Potential Deep-Ultraviolet Nonlinear Optical Crystal from First Principles
论文作者
论文摘要
遵循我们的从头算非线性光学（NLO）材料设计指南，在这封信中，我们发现了一种新型的结构，以实现经典的铍硼酸盐系统中潜在的深层硫酸盐（DUV）NLO绩效。通过密集堆叠NLO活性分层框架，从Berborite中的Nove（BE2BO3F2（KBBF））到小说（BE2BO5H3）层的结构演变的关键设计方案被说明了。基于最初原理的可用实验结果和系统的理论评估，Berborite的NLO特性与唯一的Pratical Duv Nlo Crystal KBBF一样可比。证明Berborite可以实现可用的DUV相匹配输出，对实际重要的177.3 nm和193.7 nm激光具有很强的NLO效应。一旦用相当大的单晶获得，它就可以用作有希望的DUV NLO晶体。
Following our ab initio nonlinear optical (NLO) materials design guidelines, in this Letter, we discovered a novel type of structure to realize potential deep-ultraviolet (DUV) NLO performance in the classical beryllium borate system. By densely stacking the NLO-active layered frameworks, the key design scheme for the structural evolution from the (Be2BO3F2) layers in KBe2BO3F2 (KBBF) to the novel (Be2BO5H3) layers in berborite is illustrated. Based on available experimental results and systematical theoretical evaluation from first principles, the NLO properties of berborite are further obtained as comparable as the only pratical DUV NLO crystal KBBF. It is demonstrated that berborite can achieve available DUV phase-matched output with strong NLO effect for the practically important 177.3 nm and 193.7 nm lasers. Once obtained with sizable single crystal, it can be applied as a promising DUV NLO crystal.
