Formation of 2D single-component correlated electron system and band engineering in the nickelate superconductor NdNiO2

Abstract

Motivated by the recent experimental discovery of superconductivity in the infinite-layer nickelate Nd0.8Sr0.2NiO2 [Li et al., Nature 572, 624 (2019)], we study how the correlated Ni 3dx2-y2 electrons in the NiO2 layer interact with the electrons in the Nd layer. We show that three orbitals are necessary to represent the electronic structure around the Fermi level: Ni 3dx2-y2, Nd 5d3z2-r2, and a bonding orbital made from an interstitial s orbital in the Nd layer and the Nd 5dxy orbital. By constructing a three-orbital model for these states, we find that the hybridization between the Ni 3dx2-y2 state and the states in the Nd layer is tiny. We also find that the metallic screening by the Nd layer is not so effective in that it reduces the Hubbard U between the Ni 3dx2-y2 electrons just by 10--20 %. On the other hand, the electron-phonon coupling is not strong enough to mediate superconductivity of Tc ~ 10 K. These results indicate that NdNiO2 hosts an almost isolated correlated 3dx2-y2 orbital system. We further study the possibility of realizing a more ideal single-orbital system in the Mott-Hubbard regime. We find that the Fermi pockets formed by the Nd-layer states dramatically shrink when the hybridization between the interstitial s state and Nd 5dxy state becomes small. By an extensive materials search, we find that the Fermi pockets almost disappear in NaNd2NiO4 and NaCa2NiO3.

12 peges, 7 figures, 5 tables, selected as "editor's suggestion" in Phys. Rev. B

References in corpus (44)

• Phonons and related properties of extended systems from density-functional perturbation theory
• Advanced capabilities for materials modelling with Quantum ESPRESSO
• Maximally-localized generalized Wannier functions for composite energy bands
• Optimized norm-conserving Vanderbilt pseudopotentials
• Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach
• Maximally-localized Wannier functions for entangled energy bands
• The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table
• Novel Jeff = 1/2 Mott State Induced by Relativistic Spin-Orbit Coupling in Sr2IrO4
• Frequency-dependent local interactions and low-energy effective models from electronic structure calculations
• Band-structure trend in hole-doped cuprates and correlation with Tcmax
• Orbital order and possible superconductivity in LaNiO3/LaMO3 superlattices
• Effective Coulomb interaction in transition metals from constrained random-phase approximation
• Infinite Layer LaNiO(2): Ni(1+)is not Cu(2+)
• Observation of a $d$-wave gap in electron-doped Sr${}_2$IrO${}_4$
• Turning a nickelate Fermi surface into a cuprate-like one through heterostructuring
• Unconventional Superconductivity
• Monte Carlo study of an unconventional superconducting phase in Ir-oxide J_{eff}=1/2 Mott insulators induced by carrier doping
• p-wave and d-wave superconductivity in quasi-two-dimensional metals
• Microscopic study of spin-orbit-induced Mott insulator in Ir oxides
• Reduced effective spin-orbital degeneracy and spin-orbital ordering in paramagnetic transition metal oxides: Sr2IrO4 vs. Sr2RhO4
• Ab initio Derivation of Low-Energy Model for $\kappa$-ET Type Organic Conductors
• Two-Orbital Model Explains the Higher Transition Temperature of the Single-Layer Hg-Cuprate Superconductor Compared to That of the La-Cuprate Superconductor
• Signature of high temperature superconductivity in electron doped Sr2IrO4
• Electronic Structure Calculation by First Principles for Strongly Correlated Electron Systems
• Ab initio Derivation of Low-energy Model for Iron-Based Superconductors LaFeAsO and LaFePO
• Phonon dispersion and electron-phonon interaction for YBa_2Cu_3O_7 from first-principles calculations
• Dynamical Mean Field Theory of Nickelate Superlattices
• Origin of the material dependence of $T_c$ in the single-layered cuprates
• Ab initio effective Hamiltonians for cuprate superconductors
• Electrides as a New Platform of Topological Materials
• Materials Design for New Superconductors
• Electronic structure of nickelates: From two-dimensional heterostructures to three-dimensional bulk materials
• Spin-fluctuation exchange study of superconductivity in two- and three-dimensional single-band Hubbard models
• Electronic Structure of Strongly Correlated Systems Emerging from Combining Path-Integral Renormalization Group with Density Functional Approach
• Direct theoretical evidence for weaker correlations in electron-doped and Hg-based hole-doped cuprates
• Generalization of the iterative perturbation theory and metal-insulator transition in multi-orbital Hubbard bands
• d- and p-wave superconductivity mediated by spin fluctuations in two- and three-dimensional single-band repulsive Hubbard model
• Effective Hamiltonian for cuprate superconductors derived from multi-scale ab initio scheme with level renormalization
• Dynamical screening in La2CuO4
• Ab initio GW plus cumulant calculation for isolated band system: Application to organic conductor (TMTSF)2PF6 and transition-metal oxide SrVO3
• Multiorbital analysis of the effects of uniaxial and hydrostatic pressure on $T_c$ in the single-layered cuprate superconductors
• Sr${}_2$(Ba${}_2$)VO${}_4$ under pressure -- an orbital switch and potential $d^1$ superconductor
• Dynamically screened Coulomb interaction in the parent compounds of hole-doped cuprates, trends and exceptions
• $\text{Ab initio}$ derivation of effective Hamiltonian for La${}_2$CuO${}_4$/La${}_{1.55}$Sr${}_{0.45}$CuO${}_4$ heterostructure

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