Late transition-metal oxides with infinite-layer structure: Nickelates versus cuprates

Abstract

The correlated electronic structure of the infinite-layer compounds NdNiO${}_2$ and SrCuO${}_2$ at stoichiometry and with finite hole doping is compared. Key differences are elucidated from an advanced first-principles many-body perspective. Contrary to the charge-transfer insulating cuprate, the self-doped nickelate remains non-insulating even for large interaction strength, though the Ni-$d_{x^2-y^2}$ spectral weight is also gapped in that limit. Hybridization between Ni$(3d)$ and Nd$(5d)$ is crucial for the appearance of the self-doping band. Upon realistic hole doping, Sr${}_{1-y}$CuO${}_2$ shows the expected mixed oxygen-Cu-$d_{x^2-y^2}$ (Zhang-Rice) states at low-energy. In the case of Nd${}_{1-x}$Sr${}_x$NiO${}_2$, the self-doping band is shifted to higher energies and a doping-dependent $d_{z^2}$-versus-$d_{x^2-y^2}$ competition on Ni is revealed. The absence of prominent Zhang-Rice physics in infinite-layer nickelates might be relevant to understand the notable difference in the superconducting $T_{\mathrm{c}}$'s.

5 pages, 4 figures

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• Plane-wave based electronic structure calculations for correlated materials using dynamical mean-field theory and projected local orbitals
• Self-doped Mott insulator for parent compounds of nickelate superconductors
• Nickelate superconductors $--$ Multiorbital nature and spin freezing
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Cited by in corpus (24)

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• Phase diagram of nickelate superconductors calculated by dynamical vertex approximation
• Fluctuation-frustrated flat band instabilities in NdNiO2
• Dynamical Mean Field Studies of Infinite Layer Nickelates: Physics Results and Methodological Implications
• Polarity induced electronic and atomic reconstruction at NdNiO2/SrTiO3 interfaces
• Electronic structure and magnetic properties of higher-order layered nickelates: La${}_{n+1}$Ni${}_n$O${}_{2n+2}$ ($n=4-6$)
• Superconductivity and Antiferromagnetism in NdNiO${}_2$ and CaCuO${}_2$: A Cluster DMFT Study
• Correlated interface electron gas in infinite-layer nickelate versus cuprate films on SrTiO${}_3$(001)
• Oxygen vacancy induced site-selective mott transition in lanio3
• 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
• Electronic structure of higher-order Ruddlesden-Popper nickelates
• Interplay between Zhang-Rice singlets and high-spin states in a model for doped NiO${}_2$ planes
• Emergent flat-band physics in $d^{9-\delta }$ multilayer nickelates
• Spin-density, charge- and bond-disproportionation wave instability in hole-doped infinite-layer $R$NiO${}_2$
• Stabilization of singlet hole-doped state in infinite-layer nickelate superconductors
• Two-orbital model for possible superconductivity pairing mechanism in nickelates
• Magnetism in doped infinite-layer NdNiO2 studied by combined density functional theory and dynamical mean-field theory
• Thin-film aspects of superconducting nickelates
• Conductivity of infinite-layer NdNiO${}_2$ as a probe of spectator bands
• Influence of $f$ Electrons on the Electronic Band Structure of Rare-Earth Nickelates
• Intrinsic coherence length anisotropy in nickelate, and some pnictide, and chalcogenide superconductors
• Quasiparticle approach to the transport in infinite-layer nickelates
• A $d^8$ anti-Hund's Singlet Insulator in an Infinite-layer Nickelate