Metal-insulator transition in layered nickelates La${}_3$Ni${}_2$O${}_{7-\delta }$ ($\delta$=0.0, 0.5, 1)

Abstract

Three low-valence layered nickelates with general formula La${}_3$Ni${}_2$O${}_{7-\delta }$ ($\delta$=0.0, 0.5, 1) are studied by ab initio techniques. Both the insulating and metallic limits are analyzed, together with the compound at the Mott transition ($\delta$= 0.5; Ni${}^{2+}$), that shows insulating behavior, with all Ni atoms in a S=1 high-spin state. The compound in the $\delta$= 1 limit (La${}_3$Ni${}_2$O${}_6$), with mean formal valence Ni${}^{1.5+}$ and hence nominally metallic, nevertheless shows a correlated {\it molecular} insulating state, produced by the quantum confinement of the NiO${}_2$ bilayers and the presence of mainly d${}_{z^2}$ bands (bonding-antibonding split) around the gap. The metallic compound shows a larger bandwidth of the e${}_g$ states that can sustain the experimentally observed paramagnetic metallic properties. The evolution of the in-plane antiferromagnetic coupling with the oxygen content is discussed, and also the similarities of this series of compounds with the layered superconducting cuprates.

7 pages, 4 figures

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Cited by in corpus (35)

• Superconductivity near 80 Kelvin in single crystals of La3Ni2O7 under pressure
• Bilayer two-orbital model of La${}_3$Ni${}_2$O${}_7$ under pressure
• The s${}^{\pm }$-Wave Pairing and the Destructive Role of Apical-Oxygen Deficiencies in La${}_3$Ni${}_2$O${}_7$ Under Pressure
• 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
• 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
• 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
• Normal and superconducting properties of La${}_3$Ni${}_2$O${}_7$
• Orbital Selective Superconductivity in a Two-band Model of Infinite-Layer Nickelates
• Competing d${}_{xy}$ and s${}_{\pm }$ Pairing Symmetries in Superconducting La${}_3$Ni${}_2$O${}_7$ emerge from LDA+FLEX Calculations
• Finite energy spin fluctuation as a pairing glue in systems with coexisting electron and hole bands
• Fluctuation-frustrated flat band instabilities in NdNiO2
• Prediction of $s^{\pm }$-wave superconductivity enhanced by electronic doping in trilayer nickelates La${}_4$Ni${}_3$O${}_{10}$ under pressure
• Charge ordering in Ni${}^{1+}$/Ni${}^{2+}$ nickelates: La${}_4$Ni${}_3$O${}_8$ and La${}_3$Ni${}_2$O${}_6$
• 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${}_7$
• Effect of Rare-earth Element Substitution in Superconducting R${}_3$Ni${}_2$O${}_7$ Under Pressure
• Charge and spin instabilities in superconducting La${}_3$Ni${}_2$O${}_7$
• Pressure-induced metal-insulator and spin-state transition in low-valence layered nickelates
• Superconductivity in the Bilayer Two-orbital Hubbard Model
• Magnetism and superconductivity in the $t-J$ model of $L{a}_{3}N{i}_2{O}_7$ under multiband Gutzwiller approximation
• 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
• Possible high-$T_c$ superconductivity due to incipient narrow bands originating from hidden ladders in Ruddlesden-Popper compounds
• Is La3Ni2O6.5 a Bulk Superconducting Nickelate?
• Phase diagram of pressure-induced high temperature superconductor La${}_3$Ni${}_2$O${}_{7+\delta }$
• Charge ordering as the driving mechanism for superconductivity in rare-earth nickel oxides
• Impact of Pressure and Apical Oxygen Vacancies on Superconductivity in La${}_3$Ni${}_2$O${}_7$
• Non-collinear vs collinear description of the Ir-based one-$t_{2g}$ -hole perovskite-related compounds: SrIrO${}_3$ and Sr${}_2$IrO${}_4$
• First-principles study on Pr-doped Bilayer Nickelate La3Ni2O7
• Superconductivity in La${}_4$Ni${}_3$O${}_{10}$ Under Pressure
• Electron-phonon mediated superconductivity in La${}_6$Ni${}_5$O${}_{12}$ nickel oxides
• Charge distribution and magnetism in bilayer La${}_3$Ni${}_2$O${}_7$: a hybrid functional study
• Numerical study of bi-layer two-orbital model for La${}_3$Ni${}_2$O${}_7$ on a plaquette ladder
• Valency, charge-transfer, and orbital-dependent correlation in bilayer nickelates Nd3Ni2O7