Connecting the one-band and three-band Hubbard models of cuprates via spectroscopy and scattering experiments
Connecting the one-band and three-band Hubbard models of cuprates via spectroscopy and scattering experiments
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DOI：
10.1103/physrevb.107.085125
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发表时间：
2022-11
影响因子：
3.7
通讯作者：
K. Sheshadri;D. Malterre;A. Fujimori;A. Chainani
中科院分区：
文献类型：
--
作者：
K. Sheshadri;D. Malterre;A. Fujimori;A. Chainani
描述铜酸盐电子结构的单带和三带Hubbard模型显示了非常不同的有效电子参数值，例如原位库仑能和杂化强度。与此相反，几个铜酸盐的电子参数与相应的值从光谱和散射实验的比较表明类似的值在三带模型和集群模型计算用于模拟实验结果。用下折法求得的三个能带参数的海森堡交换耦合J，对一系列铜氧化物的中子散射实验进行了与J一致的优化分析。此外，用三带参数描述了有效的单带参数$\tilde{U}$和$\tilde{t}$，从而揭示了单带模型和三带模型的隐含等价性.从精确对角化得到的基态单态权重阐明了张-赖斯单态在等价性中的作用。结果提供了一个一致的方法来连接电子参数从光谱学和三带模型的值J$从散射实验，带色散测量和有效的单波段哈伯德模型。
The one-band and three-band Hubbard models which describe the electronic structure of cuprates indicate very different values of effective electronic parameters, such as the on-site Coulomb energy and the hybridization strength. In contrast, a comparison of electronic parameters of several cuprates with corresponding values from spectroscopy and scattering experiments indicates similar values in the three-band model and cluster model calculations used to simulate experimental results. The Heisenberg exchange coupling $J$ obtained by a downfolding method in terms of the three band parameters is used to carry out an optimization analysis consistent with $J$ from neutron scattering experiments for a series of cuprates. In addition, the effective one-band parameters $\tilde{U}$ and $\tilde{t}$ are described using the three band parameters, thus revealing the hidden equivalence of the one-band and three-band models. The ground-state singlet weights obtained from an exact diagonalization elucidates the role of Zhang-Rice singlets in the equivalence. The results provide a consistent method to connect electronic parameters obtained from spectroscopy and the three-band model with values of $J$ obtained from scattering experiments, band dispersion measurements and the effective one-band Hubbard model.