Electronic structure, self-doping, and superconducting instability in the alternating single-layer trilayer stacking nickelates La${}_3$Ni${}_2$O${}_7$

Abstract

Motivated by the recently proposed alternating single-layer trilayer stacking structure for the nickelate La${}_3$Ni${}_2$O${}_7$, we comprehensively study this system using {\it ab initio} and random-phase approximation techniques. Our analysis unveils similarities between this novel La${}_3$Ni${}_2$O${}_7$ structure and other Ruddlesden-Popper nickelate superconductors, such as a similar charge-transfer gap value and orbital-selective behavior of the $e_g$ orbitals. However, different from other Ruddlesden-Popper nickelate superconductors, we do not observe any obvious reconstruction of the Fermi surface from ambient conditions (Cmmm phase) to high pressures (P4/mmm phase). Pressure primarily increases the bandwidths of the Ni $e_g$ bands, suggesting an enhancement of the itinerant properties of those $e_g$ states. Furthermore, the $d_{3z^2-r^2}$ orbital also has a layer-selective behavior because the antibonding-bonding-nonbonding splitting can only be obtained in the trilayer. In addition, we observe a "self-doping" effect from the trilayer to the single-layer sublattices and this effect will be enhanced by overall electron doping. Moreover, we find a leading $d_{x^2-y^2}$-wave pairing state that is restricted to the single-layer. Because the effective coupling between the single layers is very weak -- due to the non-superconducting trilayer in between -- this suggests that the superconducting transition temperature $T_c$ in this structure should be much lower than in the bilayer structure.

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• Role of vertex corrections in the matrix formulation of the random phase approximation for the multiorbital Hubbard model
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Cited by in corpus (20)

• Prediction of $s^{\pm }$-wave superconductivity enhanced by electronic doping in trilayer nickelates La${}_4$Ni${}_3$O${}_{10}$ under pressure
• Absence of phonon-mediated superconductivity in La${}_3$Ni${}_2$O${}_7$ under pressure
• Correlated electronic structures and unconventional superconductivity in bilayer nickelate heterostructures
• Band Structure and Pairing Nature of La${}_3$Ni${}_2$O${}_7$ Thin Film at Ambient Pressure
• Magnetic phase diagram of a two-orbital model for bilayer nickelates varying doping
• Electronic correlations, layer distinction, and electron doping in the alternating single-layer trilayer La${}_3$Ni${}_2$O${}_7$ polymorph
• Impact of Pressure and Apical Oxygen Vacancies on Superconductivity in La${}_3$Ni${}_2$O${}_7$
• DFT+DMFT study of correlated electronic structure in the monolayer-trilayer phase of La${}_3$Ni${}_2$O${}_7$
• Intertwined charge and spin instability of La${}_3$Ni${}_2$O${}_7$
• Strong-coupling study of the pairing mechanism in pressurized La${}_3$Ni${}_2$O${}_7$
• Magnetic Correlations and Pairing Tendencies of the Hybrid Stacking Nickelate Superlattice La${}_7$Ni${}_5$O${}_{17}$ (La${}_3$Ni${}_2$O${}_7$/La${}_4$Ni${}_3$O${}_{10}$) under Pressure
• Superconductivity governed by Janus-faced fermiology in strained bilayer nickelates
• Electronic Structure, Magnetic and Pairing Tendencies of Alternating Single-layer Bilayer Stacking Nickelate La${}_5$Ni${}_3$O${}_{11}$ Under Pressure
• Origin of the Diagonal Double-Stripe Spin-Density-Wave and Potential Superconductivity in Bulk La${}_3$Ni${}_2$O${}_7$ at Ambient Pressure
• Possible Liquid-Nitrogen-Temperature Superconductivity Driven by Perpendicular Electric Field in the Single-Bilayer Film of La${}_3$Ni${}_2$O${}_7$ at Ambient Pressure
• General trends of electronic structures, superconducting pairing, and magnetic correlations in the Ruddlesden-Popper nickelate $m$-layered superconductors La${}_{m+1}$Ni${}_m$O${}_{3m+1}$
• Universal electronic structure of multi-layered nickelates via oxygen-centered planar orbitals
• Compressive Strain Turns $s^{\pm }$ into $d$-Wave Pairing in One-unit-cell La${}_3$Ni${}_2$O${}_7$ Thin Film Via Substrate-Induced Hole Doping
• Structural stability, electronic structure, and magnetic properties of the single-layer trilayer La3Ni2O7 polymorph
• Pairing mechanism and superconductivity in 1313 phase La${}_3$Ni${}_2$O${}_7$