Electronic structure, dimer physics, orbital-selective behavior, and magnetic tendencies in the bilayer nickelate superconductor La${}_3$Ni${}_2$O${}_7$ under pressure

Abstract

Motivated by the recently reported high-temperature superconductivity in the bilayer La${}_3$Ni${}_2$O${}_7$ (LNO) under pressure, here we comprehensively study this system using {\it ab initio} techniques. The Ni $3d$ orbitals have a large bandwidth at ambient pressure, increasing by $\sim 22\%$ at 29.5 Gpa. Without electronic interactions, the Ni $d_{3z^2-r^2}$ orbitals form a bonding-antibonding molecular orbital state via the O $p_z$ inducing a ``dimer'' lattice in the LNO bilayers. The Fermi surface consists of two-electron sheets with mixed $e_g$ orbitals and a hole pocket defined by the $d_{3z^2-r^2}$ orbital, suggesting a Ni two-orbital minimum model. Different from the infinite-layer nickelate, we obtained a large {\it interorbital} hopping between $d_{3z^2-r^2}$ and $d_{x^2-y^2}$ states in LNO, caused by the ligand ``bridge'' of in-plane O $p_x$ or $p_y$ orbitals connecting those two orbitals, inducing $d-p$ $\sigma$-bonding characteristics. The competition between the intraorbital and interorbital hoppings leads to an interesting dominant spin stripe ($\pi$, 0) order because of bond ferromagnetic tendencies via the recently discussed ``half-empty'' mechanism.

6 pages, 4 figures

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Cited by in corpus (108)

• High-temperature superconductivity with zero-resistance and strange metal behavior in La${}_3$Ni${}_2$O${}_{7-\delta }$
• 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
• 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${}_7$
• Structural phase transition, $s_{\pm }$-wave pairing and magnetic stripe order in the bilayered nickelate superconductor La${}_3$Ni${}_2$O${}_7$ under pressure
• Electronic and magnetic excitations in La${}_3$Ni${}_2$O${}_7$
• Theoretical analysis on the possibility of superconductivity in a trilayer Ruddlesden-Popper nickelate La${}_4$Ni${}_3$O${}_{10}$ under pressure and its experimental examination: comparison with La${}_3$Ni${}_2$O${}_7$
• High Temperature Superconductivity in La${}_3$Ni${}_2$O${}_7$
• 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${}_7$
• 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
• Correlation Effects and Concomitant Two-Orbital $s_{\pm }$-Wave Superconductivity in La${}_3$Ni${}_2$O${}_7$ under High Pressure
• Normal and superconducting properties of La${}_3$Ni${}_2$O${}_7$
• Electron correlations and superconductivity in La${}_3$Ni${}_2$O${}_7$ under pressure tuning
• High-T${}_C$ superconductivity in $\mathrm{L}{\mathrm{a}}_3\mathrm{N}{\mathrm{i}}_2{\mathrm{O}}_7$ based on the bilayer two-orbital t-J model
• Unconventional crystal structure of the high-pressure superconductor La${}_3$Ni${}_2$O${}_7$
• Pressure Driven Fractionalization of Ionic Spins Results in Cupratelike High-$T_c$ Superconductivity in La${}_3$Ni${}_2$O${}_7$
• Superconductivity in nickelate and cuprate superconductors with strong bilayer coupling
• Competing d${}_{xy}$ and s${}_{\pm }$ Pairing Symmetries in Superconducting La${}_3$Ni${}_2$O${}_7$ emerge from LDA+FLEX Calculations
• Quenched pair breaking by interlayer correlations as a key to superconductivity in La${}_3$Ni${}_2$O${}_7$
• Multiband Metallic Ground State in Multilayered Nickelates La${}_3$Ni${}_2$O${}_7$ and La${}_4$Ni${}_3$O${}_{10}$ Probed by ${}^{139}$La-NMR at Ambient Pressure
• Superconductivity in trilayer nickelate La4Ni3O10 under pressure
• Effective model and pairing tendency in bilayer Ni-based superconductor La${}_3$Ni${}_2$O${}_7$
• Pair correlations in the two-orbital Hubbard ladder: Implications on superconductivity in the bilayer nickelate La${}_3$Ni${}_2$O${}_7$
• Sensitive dependence of pairing symmetry on Ni-$e_g$ crystal field splitting in the nickelate superconductor La${}_3$Ni${}_2$O${}_7$
• Angle-resolved photoemission spectroscopy of superconducting (La,Pr)3Ni2O7/SrLaAlO4 heterostructures
• Hund electronic correlation in La${}_3$Ni${}_2$O${}_7$ under high pressure
• Effective model and $s_{\pm }$-wave superconductivity in trilayer nickelate La${}_4$Ni${}_3$O${}_{10}$
• Superconductivity and normal-state transport in compressively strained La${}_2$PrNi${}_2$O${}_7$ thin films
• Strong Pairing Originated from an Emergent ${\mathbb{Z}}_2$ Berry Phase in La${}_3$Ni${}_2$O${}_7$
• Prediction of $s^{\pm }$-wave superconductivity enhanced by electronic doping in trilayer nickelates La${}_4$Ni${}_3$O${}_{10}$ under pressure
• Theory of magnetic excitations in multilayer nickelate superconductor La${}_3$Ni${}_2$O${}_7$
• The electronic and magnetic structures of bilayer La${}_3$Ni${}_2$O${}_7$ at ambient pressure
• Electronic structure, magnetic correlations, and superconducting pairing in the reduced Ruddlesden-Popper bilayer La${}_3$Ni${}_2$O${}_6$ under pressure: different role of $d_{3z^2-r^2}$ orbital compared with La${}_3$Ni${}_2$O${}_7$
• Trilayer multi-orbital models of $\mathrm{L}{\mathrm{a}}_4\mathrm{N}{\mathrm{i}}_3{\mathrm{O}}_{10}$
• Orbital-selective Superconductivity in the Pressurized Bilayer Nickelate La${}_3$Ni${}_2$O${}_7$: An Infinite Projected Entangled-Pair State Study
• Electronic Correlation and Pseudogap-like Behavior of High-Temperature Superconductor La3Ni2O7
• Theory of Pressure Dependence of Superconductivity in Bilayer Nickelate La${}_3$Ni${}_2$O${}_7$
• Absence of phonon-mediated superconductivity in La${}_3$Ni${}_2$O${}_7$ under pressure
• Charge and spin instabilities in superconducting La${}_3$Ni${}_2$O${}_7$
• Effect of Rare-earth Element Substitution in Superconducting R${}_3$Ni${}_2$O${}_7$ Under Pressure
• Electronic structure and magnetic tendencies of trilayer La${}_4$Ni${}_3$O${}_{10}$ under pressure: structural transition, molecular orbitals, and layer differentiation
• Density-wave-like gap evolution in La${}_3$Ni${}_2$O${}_7$ under high pressure revealed by ultrafast optical spectroscopy
• Correlated electronic structures and unconventional superconductivity in bilayer nickelate heterostructures
• Antiferromagnetic Ground State, Charge Density Waves and Oxygen Vacancies Induced Metal-Insulator Transition in Pressurized La${}_3$Ni${}_2$O${}_7$
• Resolving the Electronic Ground State of La3Ni2O7-δ Films
• Pair correlations of the hybridized orbitals in a ladder model for the bilayer nickelate La${}_3$Ni${}_2$O${}_7$
• Cooperation between electron-phonon coupling and electronic interaction in bilayer nickelates La${}_3$Ni${}_2$O${}_7$
• Magnetism and superconductivity in the $t-J$ model of $L{a}_{3}N{i}_2{O}_7$ under multiband Gutzwiller approximation
• Electronic instability, layer selectivity and Fermi arcs in La${}_3$Ni${}_2$O${}_7$
• The $s^{\pm }$-Wave Superconductivity in the Pressurized La${}_4$Ni${}_3$O${}_{10}$
• Electronic structure and magnetic correlations in trilayer nickelate superconductor La${}_4$Ni${}_3$O${}_{10}$ under pressure
• Recent progress in nickelate superconductors
• Electronic structure, self-doping, and superconducting instability in the alternating single-layer trilayer stacking nickelates La${}_3$Ni${}_2$O${}_7$
• Electronic properties of nickelate superconductor R3Ni2O7 with oxygen vacancies
• Effective model and electron correlations in trilayer nickelate superconductor La${}_4$Ni${}_3$O${}_{10}$
• 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
• Magnetic phase diagram of a two-orbital model for bilayer nickelates varying doping
• Band Structure and Pairing Nature of La${}_3$Ni${}_2$O${}_7$ Thin Film at Ambient Pressure
• Transition from $s_{\pm }$-wave to $d_{x^2-y^2}$-wave superconductivity driven by interlayer interaction in the bilayer two-orbital model of La${}_3$Ni${}_2$O${}_7$
• Hund's Rule, Interorbital Hybridization, and High-$T_c$ Superconductivity in the Bilayer Nickelate
• Non-Fermi liquid and antiferromagnetic correlations with hole doping in the bilayer two-orbital Hubbard model of La${}_3$Ni${}_2$O${}_7$ at zero temperature
• Electronic correlations, layer distinction, and electron doping in the alternating single-layer trilayer La${}_3$Ni${}_2$O${}_7$ polymorph
• Reducing the strain required for ambient-pressure superconductivity in bilayer nickelates
• Superconducting gap structure and bosonic mode in La2PrNi2O7 thin films at ambient pressure
• Spin-density wave and superconductivity in La${}_4$Ni${}_3$O${}_{10}$ under ambient pressure
• Dichotomy in Low- and High-energy Band Renormalizations in Trilayer Nickelate $L{a}_{4}N{i}_3{O}_{10}$: a Comparison with Cuprates
• Out-of-plane bond-order phase, superconductivity, and their competition in the $t$-$J_{\parallel }$-$J_{\perp }$ model: Possible implications for bilayer nickelates
• Electronic structures and multi-orbital models of La${}_3$Ni${}_2$O${}_7$ thin films at ambient pressure
• Phase diagrams and two key factors to superconductivity of Ruddlesden-Popper nickelates
• Strong-coupling study of the pairing mechanism in pressurized La${}_3$Ni${}_2$O${}_7$
• Highly asymmetric superconducting dome and strange metallicity in La${}_3$Ni${}_2$O${}_7$
• Interlayer interactions in ${\text{La}}_3{\text{Ni}}_2{\text{O}}_7$ under pressure: from $s^{\pm }$ to $d_{xy}$-wave superconductivity
• First-principles study on Pr-doped Bilayer Nickelate La3Ni2O7
• Theoretical study of the crystal structure of the bilayer nickel oxychloride Sr${}_3$Ni${}_2$O${}_5$Cl${}_2$ and analysis of possible unconventional superconductivity
• The electronic structure and disorder effect of La${}_3$Ni${}_2$O${}_7$ superconductor
• $t$-$J$ model for strongly correlated two-orbital systems: Application to bilayer nickelate superconductors
• 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
• Strain-Engineered Electronic Structure and Superconductivity in La${}_3$Ni${}_2$O${}_7$ Thin Films
• 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
• Origin of the Diagonal Double-Stripe Spin-Density-Wave and Potential Superconductivity in Bulk La${}_3$Ni${}_2$O${}_7$ at Ambient Pressure
• Electronic Structure, Magnetic and Pairing Tendencies of Alternating Single-layer Bilayer Stacking Nickelate La${}_5$Ni${}_3$O${}_{11}$ Under Pressure
• Enhanced superconductivity in the compressively strained bilayer nickelate thin films by pressure
• Unveiling the multiband metallic nature of the normal state in nickelate La3Ni2O7
• Unifying Strain-driven and Pressure-driven Superconductivity in La${}_3$Ni${}_2$O${}_7$: Suppressed charge/spin density waves and enhanced interlayer coupling
• Charge distribution and magnetism in bilayer La${}_3$Ni${}_2$O${}_7$: a hybrid functional study
• General trends of electronic structures, superconducting pairing, and magnetic correlations in the Ruddlesden-Popper nickelate $m$-layered superconductors La${}_{m+1}$Ni${}_m$O${}_{3m+1}$
• Variational Quantum Monte Carlo investigations of the superconducting pairing in La${}_3$Ni${}_2$O${}_7$
• Self-doped Molecular Mott Insulator for Bilayer High-Temperature Superconducting La3Ni2O7
• Theory of potential impurity scattering in pressurized superconducting La${}_3$Ni${}_2$O${}_7$
• Stabilizing and Tuning Superconductivity in La${}_3$Ni${}_2$O${}_{7-\delta }$ Films: Oxygen Recycling Protocol Reveals Hole-Doping Analogue
• Optical control of the crystal structure in the bilayer nickelate superconductor La3Ni2O7 via nonlinear phononics
• Electronic correlations and spin-charge-density stripes in double-layer La${}_3$Ni${}_2$O${}_7$
• Numerical study of bi-layer two-orbital model for La${}_3$Ni${}_2$O${}_7$ on a plaquette ladder
• Superexchanges and Charge Transfer in the La${}_3$Ni${}_2$O${}_7$ Thin Films
• 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
• Pairing mechanism and superconductivity in pressurized La${}_5$Ni${}_3$O${}_{11}$
• Distinct orbital contributions to electronic and magnetic structures in La${}_4$Ni${}_3$O${}_{10}$
• Orbital-selective electron correlations in high-$T_{\mathrm{c}}$ bilayer nickelates: from a global phase diagram to implications for spectroscopy
• Structural stability, electronic structure, and magnetic properties of the single-layer trilayer La3Ni2O7 polymorph
• The $s\pm$ pairing symmetry in the pressured La${}_3$Ni${}_2$O${}_7$ from electron-phonon coupling
• Effect of doping on the electronic structure, orbital-dependent renormalizations, and magnetic correlations in bilayer La${}_3$Ni${}_2$O${}_7$
• Spin Fluctuations in the Rare-Earth Doped Bilayer Nickelates
• Interplay of orbital-selective Mott criticality and flat-band physics in La${}_3$Ni${}_2$O${}_6$
• Magnetically Mediated Cross-Layer Pairing in Pressurized Trilayer Nickelate La${}_4$Ni${}_3$O${}_{10}$