论文标题
频段 - 莫特混合杂交差距fe $ _2 $ mo $ $ _3 $ o $ _8 $
Band-Mott mixing hybridizes the gap in Fe$_2$Mo$_3$O$_8$
论文作者
论文摘要
我们结合了光谱和第一原理电子结构计算，以揭示Polar Magnet Fe $ _2 $ Mo $ $ _3 $ o $ $ _8 $中的电荷差距。与Zn父院相比，八面体部位的铁占用幅度很大，随后占领四面体位点在费米能量附近产生了狭窄的共振，从而进一步向下延伸了间隙。这种共振是一种多体效应，由于筛选了当地力矩的筛选，它是从平坦的价带中散发出来的 - 类似于对张 - 瑞斯单线的期望，但这里出现在半导体中。我们从轨道职业和特征以及可以在各种金属取代系统（NI，MN，CO，ZN）中揭示的结构质量关系来讨论异常的杂交。
We combined optical spectroscopy and first principles electronic structure calculations to reveal the charge gap in the polar magnet Fe$_2$Mo$_3$O$_8$. Iron occupation on the octahedral site draws the gap strongly downward compared to the Zn parent compound, and subsequent occupation of the tetrahedral site creates a narrow resonance near the Fermi energy that draws the gap downward even further. This resonance is a many-body effect that emanates from a flat valence band in a Mott-like state due to screening of the local moment - similar to expectations for a Zhang-Rice singlet, except that here, it appears in a semi-conductor. We discuss the unusual hybridization in terms of orbital occupation and character as well as the structure-property relationships that can be unveiled in various metal-substituted systems (Ni, Mn, Co, Zn).
