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

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