Fermi surface reconstruction and enhanced spin fluctuations in strained La${}_3$Ni${}_2$O${}_7$ on LaAlO${}_3$(001) and SrTiO${}_3$(001)

Abstract

We explore the structural and electronic properties of the bilayer nickelate La3Ni2O7 on LaAlO3(001) and SrTiO3(001) by using density functional theory including a Coulomb repulsion term. For La${}_3$Ni${}_2$O${}_7$/LaAlO${}_3$(001), we find that compressive strain and electron doping across the interface result in the unconventional occupation of the antibonding Ni $3d_{z^2}$ states. In sharp contrast, no charge transfer is observed for La${}_3$Ni${}_2$O${}_7$/SrTiO${}_3$(001). Surprisingly, tensile strain drives a metallization of the bonding Ni $3d_{z^2}$ states, rendering a Fermi surface topology akin to superconducting bulk La${}_3$Ni${}_2$O${}_7$ under high pressure, yet with spin fluctuations enhanced considerably beyond pressure effects. Concomitantly, significant octahedral rotations are retained. We discuss the fundamental differences between hydrostatic pressure versus epitaxial strain and establish that strain provides a much stronger control over the Ni $e_g$ orbital polarization. The results suggest epitaxial La${}_3$Ni${}_2$O${}_7$, particularly under tensile strain, as interesting system to provide novel insights into the physics of bilayer nickelates and possibly induce superconductivity without external pressure.

7 pages, 4 figures

References in corpus (59)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• A linear response approach to the calculation of the effective interaction parameters in the LDA+U method
• Wannier90 as a community code: new features and applications
• Superconductivity near 80 Kelvin in single crystals of La3Ni2O7 under pressure
• TRIQS: A Toolbox for Research on Interacting Quantum Systems
• Superconducting Dome in Nd${}_{1-x}$Sr${}_x$NiO${}_2$ Infinite Layer Films
• 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
• A superconducting praseodymium nickelate with infinite layer structure
• Nickelate superconductivity without rare-earth magnetism: (La,Sr)NiO${}_2$
• High-temperature superconductivity with zero-resistance and strange metal behavior in La${}_3$Ni${}_2$O${}_{7-\delta }$
• Bilayer two-orbital model of La${}_3$Ni${}_2$O${}_7$ under pressure
• Visualization of Oxygen Vacancies and Self-doped Ligand Holes in La3Ni2O7-δ
• Possible $S_{\pm }$-wave superconductivity in La${}_3$Ni${}_2$O${}_7$
• Similarities and differences between infinite-layer nickelates and cuprates and implications for superconductivity
• The s${}^{\pm }$-Wave Pairing and the Destructive Role of Apical-Oxygen Deficiencies in La${}_3$Ni${}_2$O${}_7$ Under Pressure
• Electronic correlations and superconducting instability in La${}_3$Ni${}_2$O${}_7$ under high pressure
• Possible high $T_c$ Superconductivity in La${}_3$Ni${}_2$O${}_7$ under High Pressure through Manifestation of a Nearly-Half-Filled Bilayer Hubbard Model
• Correlated electronic structure of La${}_3$Ni${}_2$O${}_7$ under pressure
• Interlayer Coupling Driven High-Temperature Superconductivity in La${}_3$Ni${}_2$O${}_7$ Under Pressure
• Orbital-Dependent Electron Correlation in Double-Layer Nickelate La3Ni2O7
• Bilayer $t$-$J$-$J_{\perp }$ Model and Magnetically Mediated Pairing in the Pressurized Nickelate La${}_3$Ni${}_2$O${}_7$
• Effective bi-layer model Hamiltonian and density-matrix renormalization group study for the high-Tc superconductivity in La${}_3$Ni${}_2$O${}_7$ under high pressure
• Ambient-pressure superconductivity onset above 40 K in bilayer nickelate ultrathin films
• Absence of superconductivity in bulk Nd${}_{1-x}$Sr${}_x$NiO${}_2$
• Pressure-induced superconductivity in polycrystalline La3Ni2O7
• Structural phase transition, $s_{\pm }$-wave pairing and magnetic stripe order in the bilayered nickelate superconductor La${}_3$Ni${}_2$O${}_7$ under pressure
• 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
• Electronic correlations and partial gap in the bilayer nickelate La${}_3$Ni${}_2$O${}_7$
• Flat bands promoted by Hund's rule coupling in the candidate double-layer high-temperature superconductor La${}_3$Ni${}_2$O${}_7$
• Correlated electronic structure, orbital-selective behavior, and magnetic correlations in double-layer La${}_3$Ni${}_2$O${}_7$ under pressure
• Structure responsible for the superconducting state in La3Ni2O7 at high pressure and low temperature conditions
• 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
• Polymorphism in Ruddlesden-Popper $L{a}_{3}N{i}_2{O}_7$: Discovery of a Hidden Phase with Distinctive Layer Stacking
• Trends in electronic structures and $s_{\pm }$-wave pairing for the rare-earth series in bilayer nickelate superconductor $R_3$Ni${}_2$O${}_7$
• Electron correlations and superconductivity in La${}_3$Ni${}_2$O${}_7$ under pressure tuning
• Impurity and vortex States in the bilayer high-temperature superconductor ${\mathrm{La}}_3{\mathrm{Ni}}_2{\mathrm{O}}_7$
• Structural transitions, octahedral rotations, and electronic properties of $A_3$Ni${}_2$O${}_7$ rare-earth nickelates under high pressure
• Fundamental difference in the electronic reconstruction of infinite-layer vs. perovskite neodymium nickelate films on SrTiO${}_3$(001)
• Structural origins of the properties of rare earth nickelate superlattices
• Similarities and differences between nickelate and cuprate films grown on a SrTiO${}_3$ substrate
• Effective model and pairing tendency in bilayer Ni-based superconductor La${}_3$Ni${}_2$O${}_7$
• Reconstructing the polar interface of infinite-layer nickelate thin films
• Structural routes to stabilise superconducting La${}_3$Ni${}_2$O${}_7$ at ambient pressure
• Design of $n$- and $p$-type oxide thermoelectrics in LaNiO${}_3$/SrTiO${}_3(001)$ superlattices exploiting interface polarity
• Charge and spin instabilities in superconducting La${}_3$Ni${}_2$O${}_7$
• Optical properties and electronic correlations in La${}_3$Ni${}_2$O${}_7$ bilayer nickelates under high pressure
• Pair correlations of the hybridized orbitals in a ladder model for the bilayer nickelate La${}_3$Ni${}_2$O${}_7$
• Strain-tuning for superconductivity in La${}_3$Ni${}_2$O${}_7$ thin films
• Confinement- and strain-induced enhancement of thermoelectric properties in LaNiO${}_3$/LaAlO${}_3(001)$ superlattices
• Superconductivity in the Bilayer Two-orbital Hubbard Model
• Correlated interface electron gas in infinite-layer nickelate versus cuprate films on SrTiO${}_3$(001)
• Inducing $n$- and $p$-type thermoelectricity in oxide superlattices by strain tuning of orbital-selective transport resonances
• Digital modulation of the nickel valence state in a cuprate-nickelate heterostructure
• Assessing the formation of spin and charge stripes in La${}_3$Ni${}_2$O${}_7$ from first-principles
• Modulation of the Octahedral Structure and Potential Superconductivity of La${}_3$Ni${}_2$O${}_7$ through Strain Engineering
• Electronic structure of Ruddlesden-Popper nickelates: strain to mimic the effects pressure
• Oxygen vacancy formation and electronic reconstruction in strained LaNiO${}_3$ and LaNiO${}_3$/LaAlO${}_3$ superlattices
• Rashba spin-orbit coupling in infinite-layer nickelate films on SrTiO3(001) and KTaO3(001)

Cited by in corpus (2)

• Unified mechanism of charge-density-wave and high-$T_c$ superconductivity protected from oxygen vacancies in bilayer nickelates
• Bridging ambient- and high-pressure superconductivity in La${}_2$LnNi${}_2$O${}_7$ films