Hund electronic correlation in La${}_3$Ni${}_2$O${}_7$ under high pressure

Abstract

By means of density functional theory plus dynamical mean-field theory (DFT+DMFT), we investigate the correlated electronic structures of La${}_3$Ni${}_2$O${}_7$ under high pressure. Our calculations show that La${}_3$Ni${}_2$O${}_7$ is a multi-orbital Hund metal. Both the 3$d_{z^2}$ and 3$d_{x^2-y^2}$ orbitals of Ni are close to be half filled and contribute the bands across the Fermi level. Band renormalization and orbital selective electronic correlation are observed. Through imaginary-time correlation functions, the discovery of high-spin configuration, spin-frozen phase, and spin-orbital separation shows that the system is in a frozen moment phase at high temperatures above 290 K and is a Fermi liquid at low temperatures, which is further comfirmed by the calculated spin, orbital, and charge susceptibilities under high temperatures. Our study uncovers Hundness in La${}_3$Ni${}_2$O${}_7$ under high pressure.

6 pages, 5 figures, 2 tables

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• Heavy-fermions in frustrated Hund's metal with portions of incipient flat-bands
• Hund's Rule, Interorbital Hybridization, and High-$T_c$ Superconductivity in the Bilayer Nickelate
• Growth and characterization of the La${}_3$Ni${}_2$O${}_{7-\delta }$ thin films: dominant contribution of the $d_{x^2-y^2}$ orbital at ambient pressure
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• Electronic correlations, layer distinction, and electron doping in the alternating single-layer trilayer La${}_3$Ni${}_2$O${}_7$ polymorph
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• DFT+DMFT study of correlated electronic structure in the monolayer-trilayer phase of La${}_3$Ni${}_2$O${}_7$
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• 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
• 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
• 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
• 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
• Numerical study of bi-layer two-orbital model for La${}_3$Ni${}_2$O${}_7$ on a plaquette ladder
• Unified mechanism of charge-density-wave and high-$T_c$ superconductivity protected from oxygen vacancies in bilayer nickelates
• Optical control of the crystal structure in the bilayer nickelate superconductor La3Ni2O7 via nonlinear phononics
• Decoupling between $d_{x^2-y^2}$ and $d_{z^2}$ orbitals in hole doped La${}_3$Ni${}_2$O${}_7$
• Pairing Symmetry Crossover from $d$-wave to $s_{\pm }$-wave in a Bilayer Nickelate Driven by Hund's Coupling and Crystal Field Splitting
• Orbital-selective electron correlations in high-$T_{\mathrm{c}}$ bilayer nickelates: from a global phase diagram to implications for spectroscopy
• Impact of multiband effects on non-Fermi-liquid transport phenomena in bilayer nickelates
• Valency, charge-transfer, and orbital-dependent correlation in bilayer nickelates Nd3Ni2O7
• Magnetically Mediated Cross-Layer Pairing in Pressurized Trilayer Nickelate La${}_4$Ni${}_3$O${}_{10}$
• Absence of two-orbital superconductivity in cuprate family: A DFT+DMFT perspective