论文标题

来自密度矩阵嵌入理论的三频哈伯德模型的地面相图

Ground-state phase diagram of the three-band Hubbard model from density matrix embedding theory

论文作者

Cui, Zhi-Hao, Sun, Chong, Ray, Ushnish, Zheng, Bo-Xiao, Sun, Qiming, Chan, Garnet Kin-Lic

论文摘要

我们使用密度矩阵嵌入理论确定了一系列模型参数范围内三频哈伯德模型的地面相图。我们研究了抗铁磁(AFM)和超导(SC)顺序的原子尺度性质,明确包括包括氧自由度。模型的所有参数化显示AFM和SC阶段,但是与实验相图相比,AFM顺序的衰减太慢了,此外,AFM和SC顺序的共存发生在所有参数集中。局部磁矩完全定位在铜部位。磁相图对$δ_{pd} $和$ t_ {pp} $特别敏感,并且在所谓的最小模型参数化中,电荷传输差距$δ__{pd} $的现有估计看起来太大。相图的电子掺杂的一侧与孔掺杂的一侧不同,我们在整个模型参数化中发现了SC中的不寻常的两峰结构。在较大的范围内检查SC订单$ d_ {x^2-y^2} $ - WAVE SC配对顺序,我们还观察到局部$ p_ {x(y)} $ [x(y)} $ [或$ d_ {xz(yz(yz(yz)} $) - 对cu-o-o bonds cu-o-o bonds cu-o bonds的对称调制。我们的工作突出了三波段与一波段图片中出现的一些特征,新型原子级SC订单中自由度的作用,以及重新评估三频段Hubbard模型的当前参数化的必要性。

We determine the ground-state phase diagram of the three-band Hubbard model across a range of model parameters using density matrix embedding theory. We study the atomic-scale nature of the antiferromagnetic (AFM) and superconducting (SC) orders, explicitly including the oxygen degrees of freedom. All parametrizations of the model display AFM and SC phases, but the decay of AFM order with doping is too slow compared to the experimental phase diagram, and further, coexistence of AFM and SC orders occurs in all parameter sets. The local magnetic moment localizes entirely at the copper sites. The magnetic phase diagram is particularly sensitive to $Δ_{pd}$ and $t_{pp}$, and existing estimates of the charge transfer gap $Δ_{pd}$ appear too large in so-called minimal model parametrizations. The electron-doped side of the phase diagram is qualitatively distinct from hole-doped side and we find an unusual two-peak structure in the SC in the full model parametrization. Examining the SC order at the atomic scale, within the larger scale $d_{x^2 - y^2}$-wave SC pairing order between Cu-Cu and O-O, we also observe a local $p_{x (y)}$ [or $d_{xz (yz)}$]-symmetry modulation of the pair density on the Cu-O bonds. Our work highlights some of the features that arise in a three-band versus one-band picture, the role of the oxygen degrees of freedom in new kinds of atomic-scale SC orders, and the necessity of re-evaluating current parametrizations of the three-band Hubbard model.

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