论文标题
低天生的有效费用，高价值和强大的光学活动$ x_3^{2+} $ bi $ $^{3 - } $ n $^{3 - } $（$ x $ = ca，sr，ba）$ inverse $ -perovskites
Low Born effective Charges, High Covalency and Strong Optical Activity in $X_3^{2+}$Bi$^{3-}$N$^{3-}$ ($X$=Ca,Sr,Ba) $inverse$-perovskites
论文作者
论文摘要
我们首次对$ x_3^{2+} $ bi $ $^{3 - } $ n $^{3 - } $（$ x $ = ca，sr，ba）进行完整的费用分析（BADER和BORN效率）。晶体显示出很大的电子共享，几乎没有铁电性。 $倒数$ perovskites在近年来一直是吸引力的中心，在本研究的系统中，众所周知。这项研究解决了一些关键的缺少组件和分解组件，例如$ x_3^{2+} $ x_3^{2+} $ bi $^{3 - } $ n $^{3 - } $（$ x $ = ca，ca，sr，ba）。计算出的晶格略微偏离了父钙壶，表明在适当的底物下进行未来接口。我们还发现，这项研究下的所有晶体都是用直接带隙半导，但由于强大的共价，本质上的塑料。光谱揭示了在紫外线方面的这些晶体中非常强大的活性。这里的信息肯定会指导实验者在制造这些材料的新功能中。
We compute for the first time a complete charge analysis (Bader and Born effective) on $X_3^{2+}$Bi$^{3-}$N$^{3-}$ ($X$=Ca,Sr,Ba). The crystals show a great electron sharing with little possibility of ferroelectricity. $Inverse$ perovskites have been a center of attraction in the recent years and not much is known on the systems under this study. This research addressed some key missing components and decomponents like the hardness and optical spectrum in $X_3^{2+}$Bi$^{3-}$N$^{3-}$ ($X$=Ca,Sr,Ba). The computed lattices slightly deviated from the parent perovskites indicating a future interfacing under a proper substrate. We also found out that all the crystals under this study were semiconducting with direct band gaps but plastic in nature due to strong covalency. The optical spectrum revealed very strong activity in these crystals in the ultraviolet regime. The information herein will definitely guide the experimentalist in fabrication of these materials for novel functionalities.
