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

TL;DR

This study uses first-principles calculations to analyze La$_2$NiO$_3$F, a single-layer T'-type nickelate, revealing its potential as a cuprate-like superconductor with unique Ni$^{1+}$ electronic features.

Contribution

First detailed electronic analysis of La$_2$NiO$_3$F, establishing its similarities to cuprates and highlighting its potential as a cuprate analog with distinct Ni$^{1+}$ characteristics.

Findings

La$_2$NiO$_3$F is a single-band system with a 2D Fermi surface dominated by Ni-3$d_{x^2-y^2}$.

Hopping ratio similar to high-$T_c$ cuprates.

Remarkable $e_g$ splitting and a charge transfer energy of 3.6 eV.

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.