Electronic and magnetic structure of infinite-layer NdNiO₂: trace of antiferromagnetic metal

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.