Argonne National Laboratory

Research Highlight | Materials Science

Absence of mixed valency of 4f electrons in layered nickelates
In a study published in Physical Review B, researchers demonstrate that the 4f orbitals in superconducting layered nickelates play no role in the low energy physics.
DMFT spectral function for PrNiO₂. The smeared states near -2 eV and +4 eV are from the Pr 4f orbitals. The electronic structure near the Fermi energy is due to nickel 3d and Pr 5d orbitals.

Scientific Achievement

By use of dynamical mean field theory (DMFT), we are able to demonstrate that 4f electrons are localized in infinite layer nickelates.

Significance and Impact

There has been much debate about the nature of 4f electrons in superconducting nickelates. We demonstrate that they play no role in the low energy physics.

Research Details

  • Our DMFT calculations treat both nickel 3d and rare earth 4f orbitals as correlated orbitals.
  • Hole doping is achieved by using supercells with partial replacement of praseodymium by strontium.

DOI: 10.1103/PhysRevB.107.165153

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