The discovery of superconductivity in the infinite-layer nickelates has opened new perspectives in the context of quantum materials. We analyze, via first-principles calculations, the electronic properties of La2NiO3F -- the first single-layer T'-type nickelate -- and compare these properties with those of related nickelates and isostructural cuprates. We find that La2NiO3F is essentially a single-band system with a Fermi surface dominated by the Ni-3dx2−y2 states with an exceptional 2D character. In addition, the hopping ratio is similar to that of the highest Tc cuprates and there is a remarkable eg splitting together with a charge transfer energy of 3.6~eV. According to these descriptors, along with a comparison to Nd2CuO4, we thus indicate single-layer T'-type nickelates of this class as very promising analogs of cuprate-like physics while keeping distinct Ni1+ features.
@article{arxiv.2106.05225,
title = {Single-layer T'-type nickelates: Ni$^{1+}$ is Ni$^{1+}$},
author = {F. Bernardini and A. Demourgues and A. Cano},
journal= {arXiv preprint arXiv:2106.05225},
year = {2021}
}