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Article Dans Une Revue Physical Review Materials Année : 2021

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

Résumé

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.

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Matériaux
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Dates et versions

hal-03269024 , version 1 (11-08-2023)

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Fabio Bernardini, Alain Demourgues, Andrés Cano. Single-layer T'-type nickelates: Ni1+ is Ni1+. Physical Review Materials, 2021, 5 (6), pp.L061801. ⟨10.1103/PhysRevMaterials.5.L061801⟩. ⟨hal-03269024⟩
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