Ba$_2$ScNbO$_6$ 和 Ba$_2$LuNbO$_6$ 的非厄米键合与电子重构
Non-Hermitian bonding and electronic reconfiguration of Ba$_2$ScNbO$_6$ and Ba$_2$LuNbO$_6$
AI总结：
本研究利用密度泛函理论计算了 Ba$_2$ScNbO$_6$ 和 Ba$_2$LuNbO$_6$ 的电子结构，发现两者的带隙分别为 2.617 和 2.629 eV，并揭示了其非厄米键合特征，证实可精确控制原子键合与电子态。
摘要：
尽管钙钛矿化合物有着广泛的应用，但这些材料中非厄米键合的精确性质仍知之甚少。在本研究中，通过执行密度泛函理论计算确定了钙钛矿化合物的电子结构。具体而言，发现 Ba$_2$ScNbO$_6$ 和 Ba$_2$LuNbO$_6$ 的带隙分别为 2.617 和 2.629 eV，并计算了这些化合物的形变键能和非厄米键合。研究发现，Ba$_2$ScNbO$_6$ 的 O-Nb 键的非厄米零点与 Sc-O 键的非厄米零点之间的关系相似，但大小有所不同。此外，对非厄米化学的深入研究证实，可以实现对原子键合和电子态的精确控制，为化学键的研究提供了新见解。
英文摘要：
Despite the extensive applications of perovskite compounds, the precise nature of non-Hermitian bonding in these materials remains poorly understood. In this study, density functional theory calculations were performed to determine the electronic structures of perovskite compounds. In particular, the bandgaps of Ba$_2$ScNbO$_6$ and Ba$_2$LuNbO$_6$ were found to be 2.617 and 2.629 eV, respectively, and the deformation bond energies and non-Hermitian bonding of these compounds were calculated. The relationship between the non-Hermitian zeros of the O-Nb bond of Ba$_2$ScNbO$_6$ and the non-Hermitian zeros of the Sc-O bond was found to be similar but with varying sizes. Further, in-depth research on the non-Hermitian chemistry verified that precise control of atomic bonding and electron states can be achieved, providing new insights into the study of chemical bonds.
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