In this work, we investigate collective electronic fluctuations and, in particular, the possibility of the charge density wave ordering in an infinite-layer NdNiO₂. We perform advanced many-body calculations for the ab-initio three-orbital model by taking into account local correlation effects, nonlocal charge and magnetic fluctuations, and the electron-phonon coupling. We find that in the considered material, electronic correlations are strongly orbital- and momentum-dependent. Notably, the charge density wave and magnetic instabilities originate from distinct orbitals. In particular, we show that the correlation effects lead to the momentum-dependent hybridization between different orbitals, resulting in the splitting and shifting of the flat part of the Ni-\({d}_{{z}^{2}}\) band. This strong renormalization of the electronic spectral function drives the charge density wave instability that is related to the intraband Ni-\({d}_{{z}^{2}}\) correlations. Instead, the magnetic instability stems from the Ni-\({d}_{{x}^{2}-{y}^{2}}\) orbital, which remains half-filled through the redistribution of the electronic density between different bands even upon hole doping. Consequently, the strength of the magnetic fluctuations remains nearly unchanged for the considered doping levels. We argue that this renormalization is not inherent to the stoichiometric case but can be induced by hole doping.

在这项工作中，我们研究了集体电子波动，特别是无限层 NdNiO ₂ 中电荷密度波排序的可能性。我们通过考虑局域相关效应、非局域电荷和磁涨落以及电子声子耦合，对从头开始的三轨道模型进行高级多体计算。我们发现在所考虑的材料中，电子相关性强烈依赖于轨道和动量。值得注意的是，电荷密度波和磁不稳定性源自不同的轨道。特别是，我们表明相关效应导致不同轨道之间的动量依赖性杂化，导致 Ni-\({d}_{{z}^{2}}\ ） 乐队。电子谱函数的这种强重整化驱动了与带内 Ni-\({d}_{{z}^{2}}\) 相关性相关的电荷密度波不稳定性。相反，磁不稳定性源于 Ni-\({d}_{{x}^{2}-{y}^{2}}\) 轨道，该轨道通过之间的电子密度重新分布而保持半填充状态。即使在空穴掺杂时也有不同的能带。因此，对于所考虑的掺杂水平，磁波动的强度几乎保持不变。我们认为这种重正化不是化学计量情况所固有的，而是可以通过空穴掺杂引起。