【摘 要】
：
Exploring the effect of microscopic units,which set up the perovsikte framework,is of importance for material design.In this study,a series of borate halides with inverse-perovskite structures [B6O10]
【机 构】
：
Key Laboratory of Functional Materials and Devices for Special Environments of CAS,Xinjiang Technica
【出 处】
：
第八届国际分子模拟与信息技术应用学术会议
论文部分内容阅读
Exploring the effect of microscopic units,which set up the perovsikte framework,is of importance for material design.In this study,a series of borate halides with inverse-perovskite structures [B6O10]XA3(X = Cl,Br; A = alkali metal)have been studied.It was revealed that the distortion and volume of XA6 octahedra influence the arrangement of anionic groups,which leads to the flexibility of the perovskiterelated framework and differences in optical properties.Under the structural control scheme,the structure of Rb3B6O10Cl was predicted.The stability of the predicted structure was confirmed by an ab initio density functional theory-based method.The calculation shows Rb3B6O10Cl has a short UV cutoff edge of less than 200 nm,a moderate birefringence and a large second harmonic generation response.
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