Influence of f Electrons on the Electronic Band Structure of Rare-Earth Nickelates

Abstract

Recently, superconductivity was discovered in the infinite layer of hole-doped nickelates NdNiO2. Contrary to this, superconductivity in LaNiO2 is still under debate. This indicates the crucial role played by the f electrons on the electronic structure and the pairing mechanism of infinite-layer nickelates. Here, we discuss the role of the electron correlations in the f electron states and their influence on the electronic structure. We show that the lattice parameters are in good agreement with the experimental values, independent of the chosen parameters within the DFT+U approach. Increasing Coulomb interaction U tends to shift the f states away from the Fermi level. Surprisingly, independently of the position of f states with respect to the Fermi energy, these states play an important role in the electronic band structure, which can be reflected in the modification of the NdNiO2 effective models.