Electronic correlations and magnetic interactions in infinite-layer NdNiO${}_2$

Abstract

The large antiferromagnetic exchange coupling in the parent high-$T_{\mathrm{c}}$ cuprate superconductors is believed to play a crucial role in pairing the superconducting carriers. The recent observation of superconductivity in hole-doped infinite-layer (IL-) NdNiO${}_2$ brings to the fore the relevance of magnetic coupling in high-$T_{\mathrm{c}}$ superconductors, particularly because no magnetic ordering is observed in the undoped IL-NdNiO${}_2$ unlike in parent copper oxides. Here, we investigate the electronic structure and the nature of magnetic exchange in IL-NdNiO${}_2$ using state-of-the-art many-body quantum chemistry methods. From a systematic comparison of the electronic and magnetic properties with isostructural cuprate IL-CaCuO${}_2$, we find that the on-site dynamical correlations are significantly stronger in IL-NdNiO${}_2$ compared to the cuprate analog. These dynamical correlations play a critical role in the magnetic exchange resulting in an unexpectedly large antiferromagnetic nearest neighbor isotropic $J$ of 77 meV between the Ni${}^{1+}$ ions within the $ab$-plane. While we find many similarities in the electronic structure between the nickelate and the cuprate, the role of electronic correlations is profoundly different in the two. We further discuss the implications of our findings in understanding the origin of superconductivity in nickelates.

7 pages including references. For Supplemental Material, please see the publisher website

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Cited by in corpus (8)

• Dynamical Mean Field Studies of Infinite Layer Nickelates: Physics Results and Methodological Implications
• Impact of Cation Stoichiometry on the Crystalline Structure and Superconductivity in Nickelates
• Superconductivity and Antiferromagnetism in NdNiO${}_2$ and CaCuO${}_2$: A Cluster DMFT Study
• Negligible oxygen vacancies, low critical current density, electric-field modulation, in-plane anisotropic and high-field transport of a superconducting Nd0.8Sr0.2NiO2/SrTiO3 heterostructure
• Interplay between Zhang-Rice singlets and high-spin states in a model for doped NiO${}_2$ planes
• Stabilization of singlet hole-doped state in infinite-layer nickelate superconductors
• Magnetism in doped infinite-layer NdNiO2 studied by combined density functional theory and dynamical mean-field theory
• Magnetic excitations in infinite-layer nickelates