BERNARDINI, Fabio; DEMOURGUES, Alain; CANO, Andrés

doi:10.1103/PhysRevMaterials.5.L061801

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BERNARDINI, Fabio
Università degli Studi di Cagliari = University of Cagliari [UniCa]

DEMOURGUES, Alain
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]

CANO, Andrés
Théorie de la Matière Condensée [NEEL - TMC]

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Ce document a été publié dans

Physical Review Materials. 2021, vol. 5, n° 6, p. L061801

American Physical Society

Résumé en anglais

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 cupratelike physics while keeping distinct Ni1+ features.< Réduire

DOI

http://dx.doi.org/10.1103/PhysRevMaterials.5.L061801

Project ANR

Novel As/Se-free Iron-based Superconductors - ANR-18-CE30-0018

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Importé de hal

Unités de recherche

Institut de Chimie de la Matière Condensée de Bordeaux (ICMCB) - UMR 5026