Correlated electronic structure, orbital-selective behavior, and magnetic correlations in double-layer La${}_3$Ni${}_2$O${}_7$ under pressure

Abstract

Using \emph{ab initio} band structure and DFT+dynamical mean-field theory methods we examine the effects of electron-electron interactions on the normal state electronic structure, Fermi surface, and magnetic correlations of the recently discovered double-layer perovskite superconductor La${}_3$Ni${}_2$O${}_7$ under pressure. Our results suggest the formation of a negative charge transfer mixed-valence state with the Ni valence close to 1.75+. We find a remarkable orbital-selective renormalization of the Ni $3d$ bands, with $m^{\ast }/m\sim 3$ and 2.3 for the Ni $3z^2-r^2$ and $x^2-y^2$ orbitals, respectively, in agreement with experimental estimates. Our results for the {\bf k}-dependent spectral functions and Fermi surfaces show significant incoherence of the Ni $3z^2-r^2$ states, implying the proximity of the Ni $3d$ states to orbital-dependent localization. Our analysis of the static magnetic susceptibility suggests the possible formation of the spin and charge (or bond) density wave stripe states.

7 pages, 5 figures

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Cited by in corpus (88)

• High-temperature superconductivity with zero-resistance and strange metal behavior in La${}_3$Ni${}_2$O${}_{7-\delta }$
• Visualization of Oxygen Vacancies and Self-doped Ligand Holes in La3Ni2O7-δ
• The s${}^{\pm }$-Wave Pairing and the Destructive Role of Apical-Oxygen Deficiencies in 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
• 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 Temperature Superconductivity in La${}_3$Ni${}_2$O${}_7$
• High-$T_c$ superconductivity by mobilizing local spin singlets and possible route to higher $T_c$ in pressurized 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
• 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
• 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
• 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
• 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${}_7$
• Pressure-enhanced splitting of density wave transitions in La${}_3$Ni${}_2$O${}_{7-\delta }$
• Sensitive dependence of pairing symmetry on Ni-$e_g$ crystal field splitting in the nickelate superconductor La${}_3$Ni${}_2$O${}_7$
• 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${}_{10}$
• Strong Pairing Originated from an Emergent ${\mathbb{Z}}_2$ Berry Phase in La${}_3$Ni${}_2$O${}_7$
• Structural routes to stabilise superconducting La${}_3$Ni${}_2$O${}_7$ at ambient pressure
• 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${}_7$
• 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${}_7$
• Orbital-selective Superconductivity in the Pressurized Bilayer Nickelate La${}_3$Ni${}_2$O${}_7$: An Infinite Projected Entangled-Pair State Study
• Non-Fermi Liquid and Hund Correlation in La${}_4$Ni${}_3$O${}_{10}$ under High Pressure
• Trilayer multi-orbital models of $\mathrm{L}{\mathrm{a}}_4\mathrm{N}{\mathrm{i}}_3{\mathrm{O}}_{10}$
• 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
• Effect of Rare-earth Element Substitution in Superconducting R${}_3$Ni${}_2$O${}_7$ Under Pressure
• Density-wave-like gap evolution in La${}_3$Ni${}_2$O${}_7$ under high pressure revealed by ultrafast optical spectroscopy
• Electronic structure and magnetic tendencies of trilayer La${}_4$Ni${}_3$O${}_{10}$ under pressure: structural transition, molecular orbitals, and layer differentiation
• Antiferromagnetic Ground State, Charge Density Waves and Oxygen Vacancies Induced Metal-Insulator Transition in Pressurized La${}_3$Ni${}_2$O${}_7$
• Optical properties and electronic correlations in La${}_3$Ni${}_2$O${}_7$ bilayer nickelates under high pressure
• Resolving the Electronic Ground State of La3Ni2O7-δ Films
• Strain-tuning for superconductivity in La${}_3$Ni${}_2$O${}_7$ thin films
• 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
• 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
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• Modulation of the Octahedral Structure and Potential Superconductivity of La${}_3$Ni${}_2$O${}_7$ through Strain Engineering
• Band Structure and Pairing Nature of La${}_3$Ni${}_2$O${}_7$ Thin Film at Ambient Pressure
• 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
• Spin-density wave and superconductivity in La${}_4$Ni${}_3$O${}_{10}$ under ambient pressure
• Electronic structures and multi-orbital models of La${}_3$Ni${}_2$O${}_7$ thin films at ambient pressure
• Intertwined charge and spin instability of La${}_3$Ni${}_2$O${}_7$
• $\text{Ab initio}$ dynamical mean-field theory with natural orbitals renormalization group impurity solver: Formalism and applications
• First-principles study on Pr-doped Bilayer Nickelate La3Ni2O7
• Highly asymmetric superconducting dome and strange metallicity in La${}_3$Ni${}_2$O${}_7$
• Strong-coupling study of the pairing mechanism in pressurized La${}_3$Ni${}_2$O${}_7$
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• Stabilizing and Tuning Superconductivity in La${}_3$Ni${}_2$O${}_{7-\delta }$ Films: Oxygen Recycling Protocol Reveals Hole-Doping Analogue
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• Electronic reconstruction and interface engineering of emergent spin fluctuations in compressively strained La${}_3$Ni${}_2$O${}_7$ on SrLaAlO${}_4$(001)
• Superexchanges and Charge Transfer in the La${}_3$Ni${}_2$O${}_7$ Thin Films
• Numerical study of bi-layer two-orbital model for La${}_3$Ni${}_2$O${}_7$ on a plaquette ladder
• Electronic correlations and spin-charge-density stripes in double-layer La${}_3$Ni${}_2$O${}_7$
• 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${}_{11}$
• Orbital-selective electron correlations in high-$T_{\mathrm{c}}$ bilayer nickelates: from a global phase diagram to implications for spectroscopy
• The $s\pm$ pairing symmetry in the pressured La${}_3$Ni${}_2$O${}_7$ from electron-phonon coupling
• Pairing mechanism and superconductivity in 1313 phase La${}_3$Ni${}_2$O${}_7$
• Absence of two-orbital superconductivity in cuprate family: A DFT+DMFT perspective
• Effect of doping on the electronic structure, orbital-dependent renormalizations, and magnetic correlations in bilayer La${}_3$Ni${}_2$O${}_7$
• Magnetically Mediated Cross-Layer Pairing in Pressurized Trilayer Nickelate La${}_4$Ni${}_3$O${}_{10}$
• Interplay of orbital-selective Mott criticality and flat-band physics in La${}_3$Ni${}_2$O${}_6$
• Valency, charge-transfer, and orbital-dependent correlation in bilayer nickelates Nd3Ni2O7