Infinite Layer LaNiO(2): Ni(1+)is not Cu(2+)

Abstract

The Ni ion in LaNiO${}_2$ has the same formal ionic configuration $3d^9$ as does Cu in isostructural CaCuO${}_2$, but it is reported to be nonmagnetic and probably metallic whereas CaCuO${}_2$ is a magnetic insulator. From ab initio calculations we trace its individualistic behavior to (1) reduced $3d-2p$ mixing due to an increase of the separation of site energies (${\epsilon }_d-{\epsilon }_p$) of at least 2 eV, and (2) important Ni $3d(3z^2-r^2)$ mixing with La $5d(3z^2-r^2)$ states that leads to Fermi surface pockets of La $5d$ character that hole-dope the Ni 3d band.Correlation effects do not appear to be large in LaNiO${}_2$. However, ad hoc increase of the intraatomic repulsion on the Ni site (using the LDA+U method) is found to lead to a novel correlated state: (i) the transition metal $d(x^2-y^2)$ and $d(3z^2-r^2)$ states undergo consecutive Mott transitions, (ii) their moments are antialigned leading (ideally) to a "singlet" ion in which there are two polarized orbitals, and (iii) mixing of the upper Hubbard $3d(3z^2-r^2)$ band with the La $5d(xy)$ states leaves considerable transition metal 3d character in a band pinned to the Fermi level. The magnetic configuration is more indicative of a Ni${}^{2+}$ ion in this limit, although the actual charge changes little with U.

7 pages, 8 figures

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• Two superconducting components with different symmetries in Nd1-xSrxNiO2 films
• Evidence for charge and spin order in single crystals of La${}_3$Ni${}_2$O${}_7$ and La${}_3$Ni${}_2$O${}_6$
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• Aspects of the Synthesis of Thin Film Superconducting Infinite-Layer Nickelates
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• Topotactic hydrogen in nickelate superconductors and akin infinite-layer oxides ABO2
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• Many-body Electronic Structure of NdNiO${}_2$ and CaCuO${}_2$
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• Superconductivity in infinite-layer nickelates
• Pressure-induced monotonic enhancement of Tc to over 30 K in the superconducting Pr0.82Sr0.18NiO2 thin films
• High Temperature Superconductivity in La${}_3$Ni${}_2$O${}_7$
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• Synthesis and characterization of bulk Nd1-xSrxNiO2 and Nd1-xSrxNiO3
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• Correlated electronic structure, orbital-selective behavior, and magnetic correlations in double-layer La${}_3$Ni${}_2$O${}_7$ under pressure
• Hund's metal physics: from SrNiO${}_2$ to NdNiO${}_2$
• Charge Transfer and Zhang-Rice Singlet Bands in the Nickelate Superconductor $\mathrm{L}{\mathrm{a}}_3\mathrm{N}{\mathrm{i}}_2{\mathrm{O}}_7$ under Pressure
• Induced magnetic two-dimensionality by hole doping in the superconducting infinite-layer nickelate Nd${}_{1-x}$Sr${}_x$NiO${}_2$
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• Stacked Charge Stripes in Quasi-Two_Dimensional Trilayer Nickelate La4Ni3O8
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• Orbital and Spin Character of Doped Carriers in Infinite-Layer Nickelates
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• Physical properties revealed by transport measurements on superconducting Nd${}_{0.8}$Sr${}_{0.2}$NiO${}_2$ thin films
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• Resolving the Electronic Ground State of La3Ni2O7-δ Films
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• Comparison of superconducting pairing in doped cuprates and nickelates within an extended Hubbard model
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• Numerical study of bi-layer two-orbital model for La${}_3$Ni${}_2$O${}_7$ on a plaquette ladder
• Electronic correlations and spin-charge-density stripes in double-layer La${}_3$Ni${}_2$O${}_7$
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• On the nature of valence charge and spin excitations via multi-orbital Hubbard models for infinite-layer nickelates
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• Lattice dynamics of the infinite-layer nickelate LaNiO${}_2$
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• Quasiparticle approach to the transport in infinite-layer nickelates
• Re-entrant unconventional superconductivity induced by rare-earth substitution in Nd1-xEuxNiO2 thin films
• A $d^8$ anti-Hund's Singlet Insulator in an Infinite-layer Nickelate
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