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

F. Bernardini; A. Demourgues; A. Cano

doi:10.1103/PhysRevMaterials.5.L061801

paper

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

arXiv:2106.05225 · doi:10.1103/PhysRevMaterials.5.L061801

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.

5 + epsilon pages, 4 figures, 2 tables

Single-layer T'-type nickelates: Ni1+ is Ni1+

Abstract

References in corpus (4)

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