Journal
COMMUNICATIONS PHYSICS
Volume 3, Issue 1, Pages -Publisher
NATURE PUBLISHING GROUP
DOI: 10.1038/s42005-020-0347-x
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Funding
- National Natural Science Foundation of China [11774236]
- NYU University Research Challenge Fund
- Ministry of Science and Technology of China 973 program [2015CB921300, 2017YFA0303100, 2017YFA0302900]
- National Science Foundation of China [NSFC-11334012]
- Strategic Priority Research Program of CAS [XDB07000000]
- High-performance Computing Platform of Peking University
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The discovery of unconventional superconductivity in hole doped NdNiO2, similar to CaCuO2, has received enormous attention. However, different from CaCuO2, RNiO2 (R = Nd, La) has itinerant electrons in the rare-earth spacer layer. Previous studies show that the hybridization between Ni-dx2 y2 and rare-earth-d orbitals is very weak and thus RNiO2 is still a promising analog of CaCuO2. Here, we perform first-principles calculations to show that the hybridization between Ni-dx2 y2 orbital and itinerant electrons in RNiO2 is substantially stronger than previously thought. The dominant hybridization comes from an interstitial-s orbital rather than rare-earth-d orbitals, due to a large inter-cell hopping. Because of the hybridization, Ni local moment is screened by itinerant electrons and the critical UNi for long-range magnetic ordering is increased. Our work shows that the electronic structure of RNiO2 is distinct from CaCuO2, implying that the observed superconductivity in infinite-layer nickelates does not emerge from a doped Mott insulator.
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