Journal
NPJ QUANTUM MATERIALS
Volume 5, Issue 1, Pages -Publisher
NATURE PUBLISHING GROUP
DOI: 10.1038/s41535-020-0229-1
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Funding
- NSFC [11774325, 21603210, 21603205, 21688102]
- National Key Research and Development Program of China [2017YFA0204904, 2016YFA0200604]
- Anhui Initiative in Quantum Information Technologies [AHY090400]
- Fundamental Research Funds for the Central Universities
- Westlake University
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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 (pi, pi, pi) 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 similar to 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.
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