Hund's metal physics: from SrNiO${}_2$ to NdNiO${}_2$

Abstract

We study the normal state electronic structure of the recently discovered infinite-layer nickelate superconductor, Nd${}_{1-x}$Sr${}_x$NiO${}_2$. Using SrNiO${}_2$ as a reference, we find that Nd${}_{1-x}$Sr${}_x$NiO${}_2$ is a multi-orbital electronic system with characteristic Hund's metal behaviors, such as metallicity, the importance of high-spin configurations, tendency towards orbital differentiation, and the absence of magnetism in regimes which are ordered according to static mean-field theories. In addition, our DFT+DMFT calculations with exact double counting scheme show that despite large charge carrier doping from SrNiO${}_2$ to LaNiO${}_2$, the Ni-$3d$ total occupancy is barely changed due to the decreased hybridization with the occupied oxygen-2$p$ states, and increased hybridization with the unoccupied La-5$d$ states. Our results are in good agreement with the existing resonant inelastic x-ray scattering measurements and pave the way to understand the pairing mechanism of Nd${}_{1-x}$Sr${}_x$NiO${}_2$.

8 pages of main text plus 2 pages of supplemental material and 6 figures

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• NMR Evidence of Antiferromagnetic Spin Fluctuations in Nd${}_{0.85}$Sr${}_{0.15}$NiO${}_2$
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• Dynamical Mean Field Studies of Infinite Layer Nickelates: Physics Results and Methodological Implications
• Nickelate superconductors: an ongoing dialog between theory and experiments
• Preparation of superconducting thin films of infinite-layer nickelate Nd${}_{0.8}$Sr${}_{0.2}$NiO${}_2$
• Doping-dependent character and possible magnetic ordering of NdNiO${}_2$
• Non-Fermi Liquid and Hund Correlation in La${}_4$Ni${}_3$O${}_{10}$ under High Pressure
• Optimizing superconductivity: from cuprates via nickelates to palladates
• Comparative Many-Body Study of Pr${}_4$Ni${}_3$O${}_8$ and NdNiO${}_2$
• Doping dependence of electronic structure of infinite-layer NdNiO2
• Dependence of DFT+DMFT Results on the Construction of the Correlated Orbitals
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• Core-Level X-Ray Spectroscopy of Infinite-Layer Nickelate: LDA+DMFT Study
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• Experimental Progress on the Emergent Infinite-Layer Ni-Based Superconductors
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• Microscopic Theory of Superconducting Phase Diagram in Infinite-Layer Nickelates
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• Spin-density, charge- and bond-disproportionation wave instability in hole-doped infinite-layer $R$NiO${}_2$
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• Heavy-fermions in frustrated Hund's metal with portions of incipient flat-bands
• Quantifying interaction mechanism in infinite layer nickelate superconductors
• Electronic Theory for Scanning Tunneling Microscopy Spectra in Infinite-Layer Nickelate Superconductors
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• Correlation-temperature phase diagram of prototypical infinite layer rare earth nickelates
• Assessing the correlated electronic structure of lanthanum nickelates
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• Unusual Hole-doping-dependent Electronic Instability and Electron-Phonon Coupling in Infinite-layer Nickelates
• Thin-film aspects of superconducting nickelates
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