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Superconductivity in infinite-layer nickelates: Role of f orbitals

Bandyopadhyay, S and Adhikary, P and Das, T and Dasgupta, I and Saha-Dasgupta, T (2020) Superconductivity in infinite-layer nickelates: Role of f orbitals. In: Physical Review B, 102 (22).

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Official URL: https://doi.org/10.1103/PhysRevB.102.220502


Employing first-principles density functional theory calculations and Wannierization of the low-energy band structure, we analyze the electronic structure of undoped, infinite-layer nickelate compounds NdNiO2, PrNiO2, and LaNiO2. Our study reveals the important role of the nonzero f-ness of Nd and Pr atoms, as opposed to the f0 occupancy of La. The nonzero f-ness becomes effective in lowering the energy of the rare-earth 5d hybridized axial orbital, thereby enhancing the electron pockets and influencing the Fermi surface topology. The Fermi surface topology of NdNiO2 and PrNiO2 is strikingly similar, while differences are observed for LaNiO2. This difference shows up in computed doping-dependent superconducting properties of the three compounds within a weak coupling theory, which finds two-gap superconductivity for NdNiO2 and PrNiO2, and the possibility of a single-gap superconductivity for LaNiO2 with the strength of superconductivity suppressed by almost a factor of 2, compared to the Nd or Pr compound. © 2020 American Physical Society.

Item Type: Journal Article
Publication: Physical Review B
Publisher: American Physical Society
Additional Information: The copyright for this article belongs to American Physical Society.
Keywords: Band structure; Calculations; Density functional theory; Electronic structure; Fermi surface; Lanthanum compounds; Neodymium compounds; Nickel compounds; Orbits; Rare earths; Topology, Electron pockets; Fermi surface topology; First-principles density functional theory; Infinite-layer; Low-energy band; Superconducting properties; Two-gap superconductivity; Weak couplings, Praseodymium compounds
Department/Centre: Division of Physical & Mathematical Sciences > Physics
Date Deposited: 09 Jan 2023 09:27
Last Modified: 09 Jan 2023 09:27
URI: https://eprints.iisc.ac.in/id/eprint/78947

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