论文标题
量子化学洞察力洞察十六起电子结构：硼$ p $ - 轨道子系统中的相关性
Quantum chemical insights into hexaboride electronic structures: correlations within the boron $p$-orbital subsystem
论文作者
论文摘要
在$ d $中的氧化物（例如Nio）的背景下，出现了强电子相关性的概念，但可以在像H $ _2 $分子一样简单的系统上举例说明。在这里，我们阐明了对b $ _6^{2 - } $簇的相关效果，如$ m $ b $ _6 $ _6 $ hexaborides，并表明b 2 $ p $ p $ p $ valence电子相当相关。 B $ _6 $ -OCTAHEDRON激发能量计算为CAB $ _6 $和YBB $ _6 $与Resonant无弹性X射线散射发现的峰值位置同意，为后者提供了引人注目的图片。我们的发现将这些材料描述为非常奇特的$ P $ - 电子相关系统，并要求在整个Hexaboride家族中进行更多涉及的多体研究，包括碱性和稀土化合物，不仅是$ n $ - 以及（$ n \ pm1 $） - 指定e。 g。乐队差距。
The notion of strong electronic correlations arose in the context of $d$-metal oxides such as NiO but can be exemplified on systems as simple as the H$_2$ molecule. Here we shed light on correlation effects on B$_6^{2-}$ clusters as found in $M$B$_6$ hexaborides and show that the B 2$p$ valence electrons are fairly correlated. B$_6$-octahedron excitation energies computed for CaB$_6$ and YbB$_6$ agree with peak positions found by resonant inelastic x-ray scattering, providing a compelling picture for the latter. Our findings characterize these materials as very peculiar $p$-electron correlated systems and call for more involved many-body investigations within the whole hexaboride family, both alkaline- and rare-earth compounds, not only for $N$- but also ($N\pm1$)-states defining e. g. band gaps.
