Electronic Structure Trends Across the Rare-Earth Series in Superconducting Infinite-Layer Nickelates

The recent discovery of superconductivity in oxygen-reduced monovalent nickelates has raised a new platform for the study of unconventional superconductivity, with similarities to and differences from the cuprate high-temperature superconductors. In this paper, we investigate the family of infinite-...

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Bibliographic Details
Published in:Physical review. X 2021-03, Vol.11 (1), p.011050, Article 011050
Main Authors: Been, Emily, Lee, Wei-Sheng, Hwang, Harold Y., Cui, Yi, Zaanen, Jan, Devereaux, Thomas, Moritz, Brian, Jia, Chunjing
Format: Article
Language:English
Subjects:
Charge transfer
Compensation
CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Copper oxides
Cuprates
Electronic structure
Exchanging
High temperature superconductors
Lanthanides
Lattice parameters
Liquid helium
Liquid nitrogen
Low temperature
Mathematical analysis
Nickel
Parents
Periodic table
Physicists
Rare earth elements
Superconductivity
Temperature
Unconventional superconductivity
Unconventional superconductors
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Summary:The recent discovery of superconductivity in oxygen-reduced monovalent nickelates has raised a new platform for the study of unconventional superconductivity, with similarities to and differences from the cuprate high-temperature superconductors. In this paper, we investigate the family of infinite-layer nickelatesRNiO2with rare-earthRspanning across the lanthanide series, introducing a new and nontrivial “knob” with which to tune nickelate superconductivity. When traversing from La to Lu, the out-of-plane lattice constant decreases dramatically with an accompanying increase of Nidx2−y2bandwidth; however, surprisingly, the role of oxygen charge transfer diminishes. In contrast, the magnetic exchange grows across the lanthanides, which may be favorable to superconductivity. Moreover, compensation effects from the itinerant5delectrons present a closer analogy to Kondo lattices, indicating a stronger interplay between charge transfer, bandwidth renormalization, compensation, and magnetic exchange. We also obtain the microscopic Hamiltonian using the Wannier downfolding technique, which will provide the starting point for further many-body theoretical studies.
ISSN:2160-3308
2160-3308
DOI:10.1103/PhysRevX.11.011050