Single-layer T'-type nickelates: Ni${}^{1+}$ is Ni${}^{1+}$

Abstract

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 La${}_2$NiO${}_3$F -- the first single-layer T'-type nickelate -- and compare these properties with those of related nickelates and isostructural cuprates. We find that La${}_2$NiO${}_3$F is essentially a single-band system with a Fermi surface dominated by the Ni-3$d_{x^2-y^2}$ states with an exceptional 2D character. In addition, the hopping ratio is similar to that of the highest $T_c$ cuprates and there is a remarkable $e_g$ splitting together with a charge transfer energy of 3.6~eV. According to these descriptors, along with a comparison to Nd${}_2$CuO${}_4$, we thus indicate single-layer T'-type nickelates of this class as very promising analogs of cuprate-like physics while keeping distinct Ni${}^{1+}$ features.

arXiv comment5 + epsilon pages, 4 figures, 2 tables

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Cited by in corpus (4)

• Superconductivity in nickel based 112 systems
• Ruddlesden-Popper and perovskite phases as a material platform for altermagnetism
• Geometric effects in the infinite-layer nickelates
• Heteroanionic Stabilization of Ni${}^{1+}$ with Nonplanar Coordination in Layered Nickelates