Correlations turn electronic structure of finite-layer nickelates upside down

Abstract

Motivated by the recent discovery of superconductivity in the pentalayer nickelate Nd${}_6$Ni${}_5$O${}_{12}$ [Nature Materials 10.1038], we calculate its electronic structure and superconducting critical temperature. We find that electronic correlations are essential for pushing Nd${}_6$Ni${}_5$O${}_{12}$ into the superconducting doping range as they shift the electron pockets above the Fermi energy. As a consequence, Nd${}_6$Ni${}_5$O${}_{12}$ can be described with a single $d_{x^2-y^2}$ orbital per Ni. Instead, for the bilayer nickelate Nd${}_3$Ni${}_2$O${}_6$ we find correlations to drive the system into a three-orbital regime also involving the Ni $d_{xz,yz}$ states. We suggest, however, that single-orbital physics with optimal doping can be restored by substituting 60% of the trivalent Nd or La by tetravalent Zr.

16 pages totally, 4 figures in main text and 9 figures in supplementary materials

References in corpus (23)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Continuous-time Monte Carlo methods for quantum impurity models
• Dynamical vertex approximation - a step beyond dynamical mean field theory
• Phase diagram and superconducting dome of infinite-layer $\mathrm{N}{\mathrm{d}}_{1-\mathrm{x}}\mathrm{S}{\mathrm{r}}_{\mathrm{x}}\mathrm{Ni}{\mathrm{O}}_2$ thin films
• Superconductivity in a quintuple-layer square-planar nickelate
• Nickelate superconductivity without rare-earth magnetism: (La,Sr)NiO${}_2$
• Self-doped Mott insulator for parent compounds of nickelate superconductors
• Superconductivity in infinite-layer nickelate La${}_{1-x}$Ca${}_x$NiO${}_2$ thin films
• Phase Diagram of Infinite Layer Praseodymium Nickelate Pr${}_{1-x}$Sr${}_x$NiO${}_2$ Thin Films
• Nickelate superconductors $--$ Multiorbital nature and spin freezing
• Momentum-resolved spectral functions of SrVO${}_3$ calculated by LDA+DMFT
• Electronic structure of rare-earth infinite-layer ReNiO2 (Re=La, Nd)
• Two-band model for magnetism and superconductivity in nickelates
• Conserved quantities of SU(2)-invariant interactions for correlated fermions and the advantages for quantum Monte Carlo simulations
• Materials design of dynamically stable $d^9$ layered nickelates
• Phase diagram of nickelate superconductors calculated by dynamical vertex approximation
• High Tc superconductivity at the interface between the CaCuO2 and SrTiO3 insulating oxides
• Superconductivity in Infinite-layer Nickelates : Role of Non-zero f-ness
• Electronic structure and magnetic properties of higher-order layered nickelates: La${}_{n+1}$Ni${}_n$O${}_{2n+2}$ ($n=4-6$)
• Correlated electronic structure of a quintuple-layer nickelate
• Strongly correlated superconductivity with long-range spatial fluctuations
• ana_cont: Python package for analytic continuation

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• Electronic correlations, layer distinction, and electron doping in the alternating single-layer trilayer La${}_3$Ni${}_2$O${}_7$ polymorph
• Topotactical Hydrogen Induced Single-Band $d$-wave Superconductivity in La${}_2$NiO${}_4$
• Magnetic excitations in Nd${}_{n+1}$Ni${}_n$O${}_{3n+1}$ Ruddlesden-Popper nickelates observed via resonant inelastic x-ray scattering
• $\text{Ab initio}$ Materials Design of Superconductivity in $d^9$ Nickelates
• Superconducting phase diagram of finite-layer nickelates Nd${}_{n+1}$Ni${}_n$O${}_{2n+2}$
• Superconducting phase diagram of multi-layer square-planar nickelates
• Interplay of orbital-selective Mott criticality and flat-band physics in La${}_3$Ni${}_2$O${}_6$