Emergence of antiferromagnetic correlations and Kondolike features in a model for infinite layer nickelates

Abstract

AbstractWe report a determinant quantum Monte Carlo study of a two-band model, inspired by infinite-layer nickelates, focusing on the influence of interlayer hybridization between $$3{d}_{{x}^{2}-{y}^{2}}$$ 3 d x 2 − y 2 orbitals derived from Ni (or Ni and O) in one layer and rare-earth (R) 5d orbitals in the other layer, hereafter the Ni and R layers, respectively. For a filling with one electron shared between the two layers on average, interlayer hybridization leads to “self-doped" holes in the Ni layer and the absence of antiferromagnetic ordering, but rather the appearance of spin-density and charge-density stripe-like states. As the interlayer hybridization increases, both the Ni and R layers develop antiferromagnetic correlations, even though either layer individually remains away from half-filling. For hybridization within an intermediate range, roughly comparable to the intralayer nearest-neighbor hopping tNi, the model develops signatures of Kondo-like physics.