Antiferromagnetic Ground State, Charge Density Waves and Oxygen Vacancies Induced Metal-Insulator Transition in Pressurized La${}_3$Ni${}_2$O${}_7$

Abstract

La${}_3$Ni${}_2$O${}_7$ has garnered widespread interest recently due to its high-temperature superconductivity under pressure, accompanied by charge density wave (CDW) ordering and metal-insulator (MI) transitions in the phase diagram. Here, we reveal with comprehensive calculations that La${}_3$Ni${}_2$O${}_7$ possesses an antiferromagnetic ground state under both low and high pressures, with the strong Fermi surface nesting contributed by the flat band that leads to phonon softening and electronic instabilities. Several stable CDW orders with oxygen octahedral distortions are identified, which can trigger the MI transitions. The estimated CDW transition temperature ($\approx$120 K) at ambient pressure agrees nicely with experimental results. In the presence of apical oxygen vacancies, we identify two different phases, say, half distortion and full distortion phases, respectively, and their competition can lead to a pressure-induced MI transition, in good agreement with experimental observations. In addition, we find that the electron-phonon coupling is too small to contribute to superconductivity. These results appear to indicate an unconventional superconducting pairing mechanism mediated by antiferromagnetic fluctuations. A phase diagram that is consistent with the experimental results is given. The present results not only explain the origins of experimentally observed CDW and MI transitions, but also provide insight for deeply understanding the properties like superconductivity, CDW and the role of oxygen vacancies in pressurized La${}_3$Ni${}_2$O${}_7$.

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• Density-wave-like gap evolution in La${}_3$Ni${}_2$O${}_7$ under high pressure revealed by ultrafast optical spectroscopy
• Cooperation between electron-phonon coupling and electronic interaction in bilayer nickelates La${}_3$Ni${}_2$O${}_7$
• The $s^{\pm }$-Wave Superconductivity in the Pressurized La${}_4$Ni${}_3$O${}_{10}$
• Assessing the formation of spin and charge stripes in La${}_3$Ni${}_2$O${}_7$ from first-principles
• Magnetic phase diagram of a two-orbital model for bilayer nickelates varying doping
• Hund's Rule, Interorbital Hybridization, and High-$T_c$ Superconductivity in the Bilayer Nickelate
• Microscopic evidence of charge- and spin-density waves in La${}_3$Ni${}_2$O${}_{7-\delta }$ revealed by ${}^{139}$La-NQR
• 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
• Intertwined charge and spin instability of La${}_3$Ni${}_2$O${}_7$
• 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
• 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
• 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
• Variational Quantum Monte Carlo investigations of the superconducting pairing in La${}_3$Ni${}_2$O${}_7$
• Topotactical Hydrogen Induced Single-Band $d$-wave Superconductivity in La${}_2$NiO${}_4$
• Optical control of the crystal structure in the bilayer nickelate superconductor La3Ni2O7 via nonlinear phononics
• The $s\pm$ pairing symmetry in the pressured La${}_3$Ni${}_2$O${}_7$ from electron-phonon coupling
• Structural stability, electronic structure, and magnetic properties of the single-layer trilayer La3Ni2O7 polymorph
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• Interplay of phonons, intertwined density waves, and induced spin density wave in trilayer nickelates Pr4-xLaxNi3O10