The recent discovery of Sr-doped infinite-layer nickelate NdNiO₂ offers a new platform for investigating unconventional superconductivity in nickelate-based compounds. Most intriguingly, the resistivity minimum and Hall coefficient drop were identified simultaneously in the experiment, reflecting a novel electronic structure and transport property of NdNiO₂. Driven by this pioneering work, we present a first-principles calculation for the electronic and magnetic structure of undoped parent NdNiO₂. By taking into account experimentally relevant interaction strength, we found that (π, π, π) antiferromagnetic NdNiO₂ is a compensated bad metal with small Fermi pockets. However, due to the small exchange coupling between 3d-electrons of Ni and strong hybridization with 5d-electrons of Nd, the discovered antiferromagnetic ordering is very weak. Crucially, with the decreasing of temperature, there exists a phase transition between good paramagnetic metal and bad AFM metal. The estimated transition temperature is ~70–90 K, which is consistent with that for observing the resistivity minimum and Hall coefficient drop. In this regarding, our results provide a plausible physical interpretation for these significant experimental observations.

掺Sr的无限层镍酸盐NdNiO ₂的最新发现为研究基于镍酸盐的化合物中的非常规超导性提供了新的平台。最有趣的是，在实验中同时确定了最小电阻率和霍尔系数下降，这反映了NdNiO ₂的新型电子结构和传输性质。在这项开创性工作的推动下，我们提出了未掺杂母体NdNiO ₂的电子和磁性结构的第一性原理计算。通过考虑实验相关的相互作用强度，我们发现（π，π，π）反铁磁NdNiO ₂是一种带有小的费米口袋的补偿不良金属。然而，由于小交换3个之间的耦合d 5个镍的π电子和强杂交d钕的π电子，发现的反铁磁序是非常弱的。至关重要的是，随着温度的降低，良好的顺磁性金属与不良的AFM金属之间存在相变。估计的转变温度为〜70–90 K，这与观察电阻率最小值和霍尔系数下降一致。在这方面，我们的结果为这些重要的实验观察提供了合理的物理解释。