论文标题
电子去除的摘要波函数分析NDNIO $ _2 $具有完全相关量子化学方法的NDNIO $ _2 $
Ab initio wavefunction analysis of electron removal quasi-particle state of NdNiO$_2$ with fully correlated quantum chemical methods
论文作者
论文摘要
在孔掺杂的无限层ndnio $ _2 $中发现超导性 - 一种过渡金属（TM）氧化物，既是同生的，又是库层超导体的等值 - 已导致人们对理解无效超导电的起源的希望更新。在这里，我们研究了无限层的ni $^{1+} $氧化物中的电子驱动状态，ndnio $ _2 $，它们模仿了最先进的多体性多相关量子化学方法。从对多体波函数的分析中，我们发现，孔掺杂的$ d^8 $ ndnio $ _2 $的地面状态与$ d^8 $ decter状态在同生的cuprate cuprate模拟cacuo $ _2 $中，尽管父母$ d^9 $在大多数情况下是相同的。我们表明，ndnio $ _2 $中的掺杂孔主要定位于ni $ 3d_ {x^2-y^2} $ orbital以形成封闭的单元，而这种单元配置对$ \ sim $ 40％$ 40％的波浪函数贡献。相比之下，在Cacuo $ _2 $中，Zhang-rice Singlet配置有助于$ \ sim $ 65％的波函数。借助纠缠熵的量子信息概念，我们量化了镍和铜酸盐化合物中不同类型的电子相关性，发现Ni $ d $歧管中的动态径向型相关性在孔中孔位式NDNIO $ _2 $中持续存在。结果，$ d^8 $多重效果更强，额外的孔足迹在NDNIO $ _2 $中更为三维。 Our analysis shows that the most commonly used three-band Hubbard model employed to express the doped scenario in cuprates represents $\sim$90% of the $d^8$ wavefunction for CaCuO$_2$, but such a model grossly approximates the $d^8$ wavefunction for NdNiO$_2$ as it only stands for $\sim$60% of the wavefunction.
The discovery of superconductivity in hole-doped infinite-layer NdNiO$_2$ -- a transition metal (TM) oxide that is both isostructural and isoelectronic to cuprate superconductors -- has lead to renewed enthusiasm in the hope of understanding the origin of unconventional superconductivity. Here, we investigate the electron-removal states in infinite-layered Ni$^{1+}$ oxide, NdNiO$_2$, which mimics hole-doping, with the state-of-the-art many-body multireference quantum chemistry methods. From the analysis of the many-body wavefunction, we find that the hole-doped $d^8$ ground state of NdNiO$_2$ is very different from the $d^8$ ground state in isostructural cuprate analog CaCuO$_2$, although the parent $d^9$ ground states are for the most part identical. We show that the doped hole in NdNiO$_2$ mainly localizes on the Ni $3d_{x^2-y^2}$ orbital to form a closed-shell singlet, and this singlet configuration contributes to $\sim$40% of the wavefunction. In contrast, in CaCuO$_2$ the Zhang-Rice singlet configurations contribute to $\sim$65% of the wavefunction. With the help of the quantum information concept of entanglement entropy, we quantify the different types of electronic correlations in the nickelate and cuprate compounds and find that the dynamic radial-type correlations within the Ni $d$ manifold are persistent in hole-doped NdNiO$_2$. As a result, the $d^8$ multiplet effects are stronger and the additional hole foot-print is more three-dimensional in NdNiO$_2$. Our analysis shows that the most commonly used three-band Hubbard model employed to express the doped scenario in cuprates represents $\sim$90% of the $d^8$ wavefunction for CaCuO$_2$, but such a model grossly approximates the $d^8$ wavefunction for NdNiO$_2$ as it only stands for $\sim$60% of the wavefunction.
