Electronic reconstruction and interface engineering of emergent spin fluctuations in compressively strained La${}_3$Ni${}_2$O${}_7$ on SrLaAlO${}_4$(001)

Abstract

Motivated by the recent observation of ambient-pressure superconductivity with $T_c\sim 40$ K in La3Ni2O7 on SrLaAlO4(001) (SLAO), we explore the structural and electronic properties as well as the spin-spin correlation function of this bilayer nickelate system by using density functional theory including a Coulomb repulsion term. We find that the compressive strain exerted by this substrate leads to an unconventional occupation of the antibonding Ni $3d_{z^2}$ states around the $\Gamma$ point, distinct from the superconducting bulk compound under pressure. While pure strain effects rather modestly enhance the dynamical spin susceptibility, investigation of a reconstructed interface composition as observed in transmission electron microscopy uncovers a strong amplification of the spin fluctuations due to Fermi surface nesting of the antibonding Ni $3d_{z^2}$ states near the interface. These results provide insights into the emergence of superconductivity in strained La${}_3$Ni${}_2$O${}_7$, suggest a possible key role of the interface, and highlight fundamental differences from the hydrostatic pressure scenario.

9 pages, 4 figures

References in corpus (13)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Orbital order and possible superconductivity in LaNiO3/LaMO3 superlattices
• A superconducting praseodymium nickelate with infinite layer structure
• Nickelate superconductivity without rare-earth magnetism: (La,Sr)NiO${}_2$
• Ambient-pressure superconductivity onset above 40 K in bilayer nickelate ultrathin films
• High-$T_c$ superconductivity by mobilizing local spin singlets and possible route to higher $T_c$ in pressurized La${}_3$Ni${}_2$O${}_7$
• Synthesis and characterization of bulk Nd1-xSrxNiO2 and Nd1-xSrxNiO3
• Trends in electronic structures and $s_{\pm }$-wave pairing for the rare-earth series in bilayer nickelate superconductor $R_3$Ni${}_2$O${}_7$
• Impurity and vortex States in the bilayer high-temperature superconductor ${\mathrm{La}}_3{\mathrm{Ni}}_2{\mathrm{O}}_7$
• Angle-resolved photoemission spectroscopy of superconducting (La,Pr)3Ni2O7/SrLaAlO4 heterostructures
• Superconductivity and normal-state transport in compressively strained La${}_2$PrNi${}_2$O${}_7$ thin films
• Correlated interface electron gas in infinite-layer nickelate versus cuprate films on SrTiO${}_3$(001)
• Electronic structure of Ruddlesden-Popper nickelates: strain to mimic the effects pressure

Cited by in corpus (1)

• 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