Strongly correlated doped hole carriers in the superconducting nickelates: Their location, local many-body state, and low-energy effective Hamiltonian

Abstract

The families of high-temperature superconductors recently welcomed a new member: hole doped nickelate Nd${}_{0.8}$Sr${}_{0.2}$NiO${}_2$ with a $\sim$15K transition temperature. To understand its emergent low-energy behaviors and experimental properties, an immediate key question is whether the superconducting hole carriers reside in oxygen as in the cuprates, or in nickel as in most nickelates. We answer this crucial question via a ``(LDA+$U$)+ED'' scheme: deriving an effective interacting Hamiltonian of the hole carriers from density functional LDA+$U$ calculation, and studying its local many-body states via exact diagonalization. Surprisingly, distinct from the expected Ni${}^{2+}$ spin-triplet state found in most nickelates, the local ground state of two holes is actually a Ni-O spin-singlet state with second hole greatly residing in oxygen. The emerged eV-scale model therefore resembles that of the cuprates, advocating further systematic experimental comparisons. Tracing the microscopic origin of this unexpected result to the lack of apical oxygen in this material, we proposed a route to increase superconducting temperature, and a possible quantum phase transition absent in the cuprates.

6 pages, 2 figures

References in corpus (19)

• Charge density wave origin of cuprate checkerboard visualized by scanning tunneling microscopy
• Unfolding first-principles band structures
• How Cooper pairs vanish approaching the Mott insulator in Bi2Sr2CaCu2O8+d
• Two-Dimensional Superconducting Fluctuations in Stripe-Ordered La(1.875)Ba(0.125)CuO(4)
• Striped superconductors: How the cuprates intertwine spin, charge and superconducting orders
• Dynamical layer decoupling in a stripe-ordered, high T_c superconductor
• Phase competition in trisected superconducting dome
• Self-doped Mott insulator for parent compounds of nickelate superconductors
• Absence of superconductivity in bulk Nd${}_{1-x}$Sr${}_x$NiO${}_2$
• Theory of the striped superconductor
• Tuning competing orders in La2-xSrxCuO4 cuprate superconductors by the application of an external magnetic field
• Role of $4f$ states in infinite-layer NdNiO${}_2$
• Two-band model for magnetism and superconductivity in nickelates
• The coherent {\it d}-wave superconducting gap in underdoped La${}_{2-x}$Sr${}_x$CuO${}_4$ as studied by angle-resolved photoemission
• Spectral signatures of modulated d-wave superconducting phases
• Negative Hall coefficients of heavily overdoped La2-xSrxCuO4
• Spin density wave induced disordering of the vortex lattice in superconducting La${}_{2-x}$Sr${}_x$CuO${}_4$
• Hund-Heisenberg model in superconducting infinite-layer nickelates
• Evolution of superconducting correlations within magnetic-field-decoupled CuO(2) layers of La(1.905)Ba(0.095)CuO(4)

Cited by in corpus (18)

• Two superconducting components with different symmetries in Nd1-xSrxNiO2 films
• Superconductivity in infinite-layer nickelates
• Orbital and Spin Character of Doped Carriers in Infinite-Layer Nickelates
• Pressure Driven Fractionalization of Ionic Spins Results in Cupratelike High-$T_c$ Superconductivity in La${}_3$Ni${}_2$O${}_7$
• Calculated Exchange Interactions and Sensitivity of Ni Two-Hole Spin State to Hund's Coupling in Doped NdNiO2
• Superconductivity in nickel based 112 systems
• Preparation of superconducting thin films of infinite-layer nickelate Nd${}_{0.8}$Sr${}_{0.2}$NiO${}_2$
• Experimental Progress on the Emergent Infinite-Layer Ni-Based Superconductors
• Soft X-ray Spectroscopy of Low-Valence Nickelates
• Role of Oxygen States in the Low Valence Nickelate La${}_4$Ni${}_3$O${}_8$
• Stabilization of singlet hole-doped state in infinite-layer nickelate superconductors
• Variation of carrier density in semimetals via short-range correlation: A case study with nickelate NdNiO${}_2$
• KPROJ: A Program for Unfolding Electronic and Phononic Bands
• Proposal to improve Ni-based superconductors via enhanced charge transfer
• Giant orbital polarization of Ni${}^{2+}$ in square planar environment
• $\text{Ab initio}$ Materials Design of Superconductivity in $d^9$ Nickelates
• Lattice dynamics of the infinite-layer nickelate LaNiO${}_2$
• Effective Ionic Valence and Local Magnetic Moment in Kagome Superconductors