Abstract
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.
Highlights
Since the discovery of high-temperature superconductivity in cuprates[1], extensive effort has been devoted to investigate unconventional superconductors, ranging from nonoxide compounds[2,3] to iron-based materials[4,5]
Our results provide a physical understanding of two experimental observations
According to Zaanen–Sawatzky–Allen classification scheme[19], this indicates that the physics of NdNiO2 is close to Mott-Hubbard rather than charge-transfer[13,20,21]; (2) there are two bands crossing the Fermi level, in which one is mainly contributed by dx2Ày2 orbital of Ni and the other one has a complicated orbital compositions
Summary
Since the discovery of high-temperature (high-Tc) superconductivity in cuprates[1], extensive effort has been devoted to investigate unconventional superconductors, ranging from nonoxide compounds[2,3] to iron-based materials[4,5].
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