Assessing the formation of spin and charge stripes in La${}_3$Ni${}_2$O${}_7$ from first-principles

Abstract

We employ correlated density-functional theory methods (DFT + Hubbard $U$) to investigate the spin-density wave state of the bilayer Ruddlesden-Popper (RP) nickelate La${}_3$Ni${}_2$O${}_7$ which becomes superconducting under pressure. We predict that the ground state of this bilayer RP material is a single spin-charge stripe phase with in-plane up${}^{\prime }$/up/down${}^{\prime }$/down diagonal stripes with up${}^{\prime }$/down${}^{\prime }$ being low spin (formally Ni${}^{3+}$: $d^7$) and up/down being high spin (formally Ni${}^{2+}$: $d^8$). The main feature of this solution (that is insulating even at $U=0$) is the dominant role of $d_{x^2-y^2}$ bands around the Fermi level, which would become doped with the introduction of electrons via oxygen vacancies. In spite of the similarity with cuprates in terms of the dominant role of $d_{x^2-y^2}$ bands, some differences are apparent in the magnetic ground state of La${}_3$Ni${}_2$O${}_7$: the antiferromagnetic out-of-plane coupling within the bilayer (linked to the $d_{z^2}$ orbitals forming a spin-singlet-like configuration) is found to be the dominant one while in-plane interactions are reduced due to the stripe order of the ground state. With pressure, this striped magnetic ground state remains similar in nature but the increase in bandwidth quickly transitions La${}_3$Ni${}_2$O${}_7$ into a metallic state with all the activity close to the Fermi level involving, to a large extent, $d_{x^2-y^2}$ orbitals. This is reminiscent of the cuprates and may provide key insights into how superconductivity arises in this material under pressure.

8 pages, 4 figures

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• High-$T_c$ superconductivity by mobilizing local spin singlets and possible route to higher $T_c$ in pressurized La${}_3$Ni${}_2$O${}_7$
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• Charge Transfer and Zhang-Rice Singlet Bands in the Nickelate Superconductor $\mathrm{L}{\mathrm{a}}_3\mathrm{N}{\mathrm{i}}_2{\mathrm{O}}_7$ under Pressure
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• Electron correlations and superconductivity in La${}_3$Ni${}_2$O${}_7$ under pressure tuning
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Cited by in corpus (15)

• Hund's Rule, Interorbital Hybridization, and High-$T_c$ Superconductivity in the Bilayer Nickelate
• Spin-density wave and superconductivity in La${}_4$Ni${}_3$O${}_{10}$ under ambient pressure
• Intertwined charge and spin instability of La${}_3$Ni${}_2$O${}_7$
• $t$-$J$ model for strongly correlated two-orbital systems: Application to bilayer nickelate superconductors
• 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
• Unifying Strain-driven and Pressure-driven Superconductivity in La${}_3$Ni${}_2$O${}_7$: Suppressed charge/spin density waves and enhanced interlayer coupling
• General trends of electronic structures, superconducting pairing, and magnetic correlations in the Ruddlesden-Popper nickelate $m$-layered superconductors La${}_{m+1}$Ni${}_m$O${}_{3m+1}$
• Fermi surface reconstruction and enhanced spin fluctuations in strained La${}_3$Ni${}_2$O${}_7$ on LaAlO${}_3$(001) and SrTiO${}_3$(001)
• Topotactical Hydrogen Induced Single-Band $d$-wave Superconductivity in La${}_2$NiO${}_4$
• Electronic reconstruction and interface engineering of emergent spin fluctuations in compressively strained La${}_3$Ni${}_2$O${}_7$ on SrLaAlO${}_4$(001)
• Electronic correlations and spin-charge-density stripes in double-layer La${}_3$Ni${}_2$O${}_7$
• Optical control of the crystal structure in the bilayer nickelate superconductor La3Ni2O7 via nonlinear phononics
• 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
• Effect of doping on the electronic structure, orbital-dependent renormalizations, and magnetic correlations in bilayer La${}_3$Ni${}_2$O${}_7$