Interplay between Zhang-Rice singlets and high-spin states in a model for doped NiO${}_2$ planes

Abstract

Superconductivity found in doped NdNiO${}_2$ is puzzling as two local symmetries of doped NiO${}_2$ layers compete, with presumably far-reaching implications for the involved mechanism: a cuprate-like regime with Zhang-Rice singlets {\cblue is replaced by local triplet states at realistic values of charge-transfer energy, which would suggest a rather different superconductivity scenario from high-$T_c$ cuprates}. We address this competition by investigating Ni${}_4$O${}_8$ clusters with periodic boundary conditions in the parameter range relevant for the superconducting nickelates. With increasing value of charge-transfer energy we observe upon hole doping the expected crossover from the cuprate regime dominated by Zhang-Rice singlets to the local triplet states. We find that smaller charge-transfer energy $\Delta$ is able to drive this change of the ground state character when realistic values for nickel-oxygen repulsion $U_{dp}$ are taken into account. For large values of the charge-transfer energy, oxygen orbitals are less important than in superconducting cuprates as their spectral weight is found only at rather high excitation energies. However, a second Ni($3d$) orbital can easily become relevant, with either the $xy$ or the $3z^2-r^2$ orbitals contributing in addition to the $x^2-y^2$ orbital {\cblue to the formation of triplet states. In addition,} our result that $U_{dp}$ (acting between Ni and O) favors onsite triplets implies that correlation effects beyond purely onsite interactions should be taken into account when obtaining effective two-band models.

arXiv comment12 pages, 11 figures, under review

References in corpus (34)

• Superconducting Dome in Nd${}_{1-x}$Sr${}_x$NiO${}_2$ Infinite Layer Films
• Electronic structure of the parent compound of superconducting infinite-layer nickelates
• Variational cluster approach to correlated electron systems in low dimensions
• Turning a nickelate Fermi surface into a cuprate-like one through heterostructuring
• Similarities and differences between infinite-layer nickelates and cuprates and implications for superconductivity
• The critical nature of the Ni spin state in doped NdNiO${}_2$
• 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
• Self-energy-functional approach: Analytical results and the Mott-Hubbard transition
• Topotactic hydrogen in nickelate superconductors and akin infinite-layer oxides ABO2
• Excitonic quasiparticles in a spin-orbit Mott insulator
• A substantial hybridization between correlated Ni-d orbital and itinerant electrons in infinite-layer nickelates
• Orbital Selective Superconductivity in a Two-band Model of Infinite-Layer Nickelates
• Orbital and Spin Character of Doped Carriers in Infinite-Layer Nickelates
• Charge ordering in extended Hubbard models: Variational cluster approach
• Lifshitz transition and frustration of magnetic moments in infinite-layer NdNiO${}_2$ upon hole-doping
• Multiorbital processes rule the Nd${}_{1-x}$Sr${}_x$NiO${}_2$ normal state
• Type II $t-J$ model in superconducting nickelate Nd${}_{1-x}$Sr${}_x$NiO${}_2$
• Phases of correlated spinless fermions on the honeycomb lattice
• Fundamental difference in the electronic reconstruction of infinite-layer vs. perovskite neodymium nickelate films on SrTiO${}_3$(001)
• Normal state of Nd${}_{1-x}$Sr${}_x$NiO${}_2$ from self-consistent $GW$+EDMFT
• Calculated Exchange Interactions and Sensitivity of Ni Two-Hole Spin State to Hund's Coupling in Doped NdNiO2
• Similarities and differences between nickelate and cuprate films grown on a SrTiO${}_3$ substrate
• Weak phase separation and the pseudogap in the electron-doped cuprates
• Phase diagram and single-particle spectrum of CuO${}_2$ layers within a variational cluster approach to the 3-band Hubbard model
• Electronic correlations and magnetic interactions in infinite-layer NdNiO${}_2$
• Superconductivity in Infinite-layer Nickelates : Role of Non-zero f-ness
• Relevance of Cu-3d multiplet structure in models of high Tc cuprates
• Correlation-driven charge order in a frustrated two-dimensional atom lattice
• Spin-orbital order in LaMnO${}_3$: $d-p$ model study
• High Temperature Superconductivity in the Cuprates
• Orbital Symmetry and Orbital Excitations in High-$T_c$ Superconductors
• Charge transfer model for the electronic structure of layered ruthenates

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• Dynamical Mean Field Studies of Infinite Layer Nickelates: Physics Results and Methodological Implications
• Low Valence Nickelates: Launching the Nickel Age of Superconductivity
• Effect of epitaxial strain on the electronic structure and magnetic correlations in infinite-layer (Nd,Sr)NiO${}_2$
• Role of Oxygen States in the Low Valence Nickelate La${}_4$Ni${}_3$O${}_8$
• Microscopic Theory of Superconducting Phase Diagram in Infinite-Layer Nickelates
• Dynamical structural instability and its implication on the physical properties of infinite-layer nickelates
• Screening in a two-band model for superconducting infinite-layer nickelate
• Excitons and trions in monolayer semiconductors with correlated electrons
• Assessing the correlated electronic structure of lanthanum nickelates
• Effective one-band models for the 1D cuprate Ba${}_{2-x}$Sr${}_x$CuO${}_{3+\delta }$
• Emergence and tunability of Fermi-pocket and electronic instabilities in layered Nickelates
• Character of Doped Holes in Nd${}_{1-x}$Sr${}_x$NiO${}_2$