A substantial hybridization between correlated Ni-d orbital and itinerant electrons in infinite-layer nickelates

Abstract

The discovery of unconventional superconductivity in hole doped NdNiO2, similar to CaCuO2, has received enormous attention. However, different from CaCuO2, RNiO2 (R = Nd, La) has itinerant electrons in the rare-earth spacer layer. Previous studies show that the hybridization between Ni-dx2-y2 and rare-earth-d orbitals is very weak and thus RNiO2 is still a promising analog of CaCuO2. Here, we perform first-principles calculations to show that the hybridization between Ni-dx2-y2 orbital and itinerant electrons in RNiO2 is substantially stronger than previously thought. The dominant hybridization comes from an interstitial-s orbital rather than rare-earth-d orbitals, due to a large inter-cell hopping. Because of the hybridization, Ni local moment is screened by itinerant electrons and the critical U_Ni for long-range magnetic ordering is increased. Our work shows that the electronic structure of RNiO2 is distinct from CaCuO2, implying that the observed superconductivity in infinite-layer nickelates does not emerge from a doped Mott insulator.

arXiv comment26 pages, 5 figures and 1 table

References in corpus (39)

• Wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions
• Maximally localized Wannier functions: Theory and applications
• Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach
• Continuous-time Monte Carlo methods for quantum impurity models
• The numerical renormalization group method for quantum impurity systems
• A continuous-time solver for quantum impurity models
• Quantum Monte Carlo Impurity Solver for Cluster DMFT and Electronic Structure Calculations in Adjustable Base
• Stripe order in the underdoped region of the two-dimensional Hubbard model
• d-wave superconductivity and Pomeranchuk instability in the two-dimensional Hubbard model
• Orbital order and possible superconductivity in LaNiO3/LaMO3 superlattices
• Electronic structure of the parent compound of superconducting infinite-layer nickelates
• Infinite Layer LaNiO(2): Ni(1+)is not Cu(2+)
• Superconductivity and the Pseudogap in the two-dimensional Hubbard model
• Systematic study of d-wave superconductivity in the 2D repulsive Hubbard model
• Turning a nickelate Fermi surface into a cuprate-like one through heterostructuring
• Formation of 2D single-component correlated electron system and band engineering in the nickelate superconductor NdNiO2
• Self-doped Mott insulator for parent compounds of nickelate superconductors
• Robust $d_{x^2-y^2}$-wave superconductivity of infinite-layer nickelates
• Late transition-metal oxides with infinite-layer structure: Nickelates versus cuprates
• Nickelate superconductors -- a renaissance of the one-band Hubbard model
• Mimicking cuprates: large orbital polarization in a metallic square-planar nickelate
• Strength of Correlations in electron and hole doped cuprates
• Nickelate superconductors $--$ Multiorbital nature and spin freezing
• Electronic structure of rare-earth infinite-layer ReNiO2 (Re=La, Nd)
• Optical conductivity and the correlation strength of high temperature copper-oxide superconductors
• Induced magnetic two-dimensionality by hole doping in the superconducting infinite-layer nickelate Nd${}_{1-x}$Sr${}_x$NiO${}_2$
• Dynamical Mean Field Theory of Nickelate Superlattices
• Two-band model for magnetism and superconductivity in nickelates
• Computing total energies in complex materials using charge self-consistent DFT+DMFT
• Type II $t-J$ model in superconducting nickelate Nd${}_{1-x}$Sr${}_x$NiO${}_2$
• Orbital control in strained ultra-thin LaNiO${}_3$/LaAlO${}_3$ superlattices
• Materials design of dynamically stable $d^9$ layered nickelates
• Effective Hamiltonian for superconducting Ni oxides Nd${}_{1-x}$Sr${}_x$NiO${}_2$
• Modifying the Electronic Orbitals of Nickelate Heterostructures Via Structural Distortions
• Similarities between the Hubbard and Periodic Anderson Models at Finite Temperatures
• Correlation Strength, Gaps and Particle-Hole Asymmetry in High-Tc Cuprates: a Dynamical Mean Field Study of the Three-Band Copper-Oxide Model
• Electron doped layered nickelates: spanning the phase diagram of the cuprates
• Hole superconductivity in infinite-layer nickelates
• Electronic structures and topological properties in nickelates $L{n}_{n+1}$Ni${}_n$O${}_{2n+2}$

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