The electronic and magnetic structures of bilayer La${}_3$Ni${}_2$O${}_7$ at ambient pressure

Abstract

We carry out a systematic study of the electronic and magnetic structure of the ambient-pressure bilayer La${}_3$Ni${}_2$O${}_7$. Employing the hybrid exchange-correlation functional, we show that the exchange-correlation pushes the bonding $d_{z^2}$ bands below the Fermi level to be fully occupied. The calculated Fermi surfaces and the correlation normalized band structure match well with the experimental findings at ambient pressure. Moreover, the electronic susceptibility calculated for this new band structure features nesting-induced peaks near the wave vector $Q=(\pi /2,\pi /2)$, suggesting a possible density wave instability in agreement with recent experiments. Through a mean field study and DFT+U calculation introducing a Hubbard U interaction within conventional density functional theory, we confirm the spin-charge intertwined double stripe order is the magnetic ground state. Our results provide a faithful description for the low-pressure La${}_3$Ni${}_2$O${}_7$ electronic structure.

4 pages, 7 figures and supplemental material

References in corpus (23)

• High-temperature superconductivity in iron-based materials
• Superconductivity near 80 Kelvin in single crystals of La3Ni2O7 under pressure
• Orbital order and possible superconductivity in LaNiO3/LaMO3 superlattices
• Superconducting Dome in Nd${}_{1-x}$Sr${}_x$NiO${}_2$ Infinite Layer Films
• High-temperature superconductivity with zero-resistance and strange metal behavior in La${}_3$Ni${}_2$O${}_{7-\delta }$
• Spin freezing transition and non-Fermi-liquid self-energy in a 3-orbital model
• Bilayer two-orbital model of La${}_3$Ni${}_2$O${}_7$ under pressure
• Possible $S_{\pm }$-wave superconductivity in La${}_3$Ni${}_2$O${}_7$
• The s${}^{\pm }$-Wave Pairing and the Destructive Role of Apical-Oxygen Deficiencies in La${}_3$Ni${}_2$O${}_7$ Under 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
• Electronic correlations and superconducting instability in La${}_3$Ni${}_2$O${}_7$ under high pressure
• Interlayer Coupling Driven High-Temperature Superconductivity in La${}_3$Ni${}_2$O${}_7$ Under Pressure
• Correlated electronic structure of La${}_3$Ni${}_2$O${}_7$ under pressure
• Orbital-Dependent Electron Correlation in Double-Layer Nickelate La3Ni2O7
• Phase Diagram of Infinite Layer Praseodymium Nickelate Pr${}_{1-x}$Sr${}_x$NiO${}_2$ Thin Films
• 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
• Evidence for charge and spin order in single crystals of La${}_3$Ni${}_2$O${}_7$ and La${}_3$Ni${}_2$O${}_6$
• Electronic structure, dimer physics, orbital-selective behavior, and magnetic tendencies in the bilayer nickelate superconductor La${}_3$Ni${}_2$O${}_7$ under pressure
• 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 Temperature Superconductivity in La${}_3$Ni${}_2$O${}_7$
• Quenched pair breaking by interlayer correlations as a key to superconductivity in La${}_3$Ni${}_2$O${}_7$
• Hund electronic correlation in La${}_3$Ni${}_2$O${}_7$ under high pressure

Cited by in corpus (33)

• Pressure-enhanced spin-density-wave transition in double-layer nickelate $L{a}_{3}N{i}_2{O}_{7-\delta }$
• Identification of the superconductivity in bilayer nickelate La${}_3$Ni${}_2$O${}_7$ upon 100 GPa
• Pressure-enhanced splitting of density wave transitions in La${}_3$Ni${}_2$O${}_{7-\delta }$
• Theory of Pressure Dependence of Superconductivity in Bilayer Nickelate La${}_3$Ni${}_2$O${}_7$
• Correlated electronic structures and unconventional superconductivity in bilayer nickelate heterostructures
• Recent progress in nickelate superconductors
• Assessing the formation of spin and charge stripes in La${}_3$Ni${}_2$O${}_7$ from first-principles
• 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${}_7$
• Spin-density wave and superconductivity in La${}_4$Ni${}_3$O${}_{10}$ under ambient pressure
• Phase diagrams and two key factors to superconductivity of Ruddlesden-Popper nickelates
• 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
• $t$-$J$ model for strongly correlated two-orbital systems: Application to bilayer nickelate superconductors
• The electronic structure and disorder effect of La${}_3$Ni${}_2$O${}_7$ superconductor
• Spin excitations in bilayer La${}_3$Ni${}_2$O${}_7$ superconductors with the interlayer pairing
• 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
• Strain-Engineered Electronic Structure and Superconductivity in La${}_3$Ni${}_2$O${}_7$ Thin Films
• Unveiling the multiband metallic nature of the normal state in nickelate La3Ni2O7
• Variational Quantum Monte Carlo investigations of the superconducting pairing in La${}_3$Ni${}_2$O${}_7$
• Theory of potential impurity scattering in pressurized superconducting La${}_3$Ni${}_2$O${}_7$
• Self-doped Molecular Mott Insulator for Bilayer High-Temperature Superconducting La3Ni2O7
• Charge distribution and magnetism in bilayer La${}_3$Ni${}_2$O${}_7$: a hybrid functional study
• Correlation Effects in a Simplified Bilayer Two-Orbital Hubbard Model at Half Filling
• Orbital-Selective Quasiparticle Depletion across the Density Wave Transition in Trilayer Nickelate La${}_4$Ni${}_3$O${}_{10}$
• Numerical study of bi-layer two-orbital model for La${}_3$Ni${}_2$O${}_7$ on a plaquette ladder
• Optical control of the crystal structure in the bilayer nickelate superconductor La3Ni2O7 via nonlinear phononics
• Robust $s_{\pm }$-wave pairing in a bilayer two-orbital model of pressurized La${}_3$Ni${}_2$O${}_7$ without the $\gamma$ Fermi surface
• Unified mechanism of charge-density-wave and high-$T_c$ superconductivity protected from oxygen vacancies in bilayer nickelates
• 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
• Magnetically Mediated Cross-Layer Pairing in Pressurized Trilayer Nickelate La${}_4$Ni${}_3$O${}_{10}$
• Intertwined Charge and Spin Density Waves in Trilayer Nickelate La${}_4$Ni${}_3$O${}_{10}$ Revealed by ${}^{139}$La NQR