Electronic Correlation Strength of Inorganic Electrides from First Principles
Electronic Correlation Strength of Inorganic Electrides from First Principles
复制标题
从第一原理看无机电子化合物的电子相关强度
DOI：
10.1021/acs.jpclett.1c03637
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发表时间：
2021
期刊：
影响因子：
--
通讯作者：
Hosono Hideo
中科院分区：
文献类型：
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作者：
Kanno Shu;Tada Tomofumi;Utsumi Takeru;Nakamura Kazuma;Hosono Hideo
强关联电子系统，通常被认为是d-和f-电子系统，已经引起了人们的注意，作为一个平台出现的奇异属性，如高Tc超导。然而，最近在一组新型材料中观察到了相关电子行为，其中s电子被限制在亚纳米尺寸的空间中。在这里，我们提出了一个趋势的电子相关的19个电子相关的第一原理的有效哈密顿量的模型参数获得的电子相关强度进行评估。计算出的强度按0 D 1D > 2D 3D电子化合物的顺序变化，这与实验趋势相对应，并且在所有0 D和一些1D电子化合物中超过10（奇异性质出现的衡量标准）。我们还发现电子相关依赖于周围的s-电子的阳离子物种。结果表明，低维量子阱将成为强关联电子系统研究的新目标。
Strongly correlated electron systems, generally recognized as d- and f-electron systems, have attracted attention as a platform for the emergence of exotic properties such as high-Tc superconductivity. However, correlated electron behaviors have been recently observed in a group of novel materials, electrides, in which s-electrons are confined in subnanometer-sized spaces. Here, we present a trend of electronic correlation of electrides by evaluating the electronic correlation strength obtained from model parameters characterizing effective Hamiltonians of 19 electrides from first principles. The calculated strengths vary in the order 0D ≫ 1D > 2D ∼ 3D electrides, which corresponds to experimental trends, and exceed 10 (a measure for the emergence of exotic properties) in all of the 0D and some of the 1D electrides. We also found the electronic correlation depends on the cation species surrounding the s-electrons. The results indicate that low-dimensional electrides will be new research targets for studies of strongly correlated electron systems.