Electronic and Magnetic Structure of Infinite-layer ${\text{NdNiO}}_2$: Trace of Antiferromagnetic Metal

Abstract

The recent discovery of Sr-doped infinite-layer nickelate ${\text{NdNiO}}_2$ [D. Li et al. Nature 572, 624 (2019)] offers an exciting platform for investigating unconventional superconductivity in nickelatebased compounds. In this work, we present a first-principles calculations for the electronic and magnetic properties of undoped parent ${\text{NdNiO}}_2$. Intriguingly, we found that: 1) the paramagnetic phase has complex Fermi pockets with 3D characters near the Fermi level; 2) by including electronelectron interactions, 3d-electrons of Ni tend to form $(\ddot{I}€,\ddot{I}€,\ddot{I}€)$ antiferromagnetic ordering at low temperatures; 3) with moderate interaction strength, 5d-electrons of Nd contribute small Fermi pockets that could weaken the magnetic order akin to the self-doping effect. Our results provide a plausible interpretation for the experimentally observed resistivity minimum and Hall coefficient drop. Moreover, we elucidate that antiferromagnetic ordering in ${\text{NdNiO}}_2$ is relatively weak, arising from the small exchange coupling between 3d-electrons of Niand also hybridization with 5d-electrons of Nd.

7 pages, 5 figures