Origins of bond and spin order in rare-earth nickelate bulk and heterostructures

Abstract

We analyze the charge- and spin response functions of rare-earth nickelates RNiO3 and their heterostructures using random-phase approximation in a two-band Hubbard model. The inter-orbital charge fluctuation is found to be the driving mechanism for the rock-salt type bond order in bulk RNiO3, and good agreement of the ordering temperature with experimental values is achieved for all RNiO3 using realistic crystal structures and interaction parameters. We further show that magnetic ordering in bulk is not driven by the spin fluctuation and should be instead explained as ordering of localized moments. This picture changes for low-dimensional heterostructures, where the charge fluctuation is suppressed and overtaken by the enhanced spin instability, which results in a spin-density-wave ground state observed in recent experiments. Predictions for spectroscopy allow for further experimental testing of our claims.

5 pages, 4 figures plus supplemental material

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• Unfolding first-principles band structures
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Cited by in corpus (8)

• Mechanism and Control Parameters of the Coupled Structural and Metal-Insulator Transition in Nickelates
• Site-selective Probe of Magnetic Excitations in Rare-earth Nickelates using Resonant Inelastic X-ray Scattering
• Confinement- and strain-induced enhancement of thermoelectric properties in LaNiO${}_3$/LaAlO${}_3(001)$ superlattices
• Breathing distortions in the metallic, antiferromagnetic phase of LaNiO${}_3$
• Resonant inelastic x-ray scattering study of bond order and spin excitations in nickelate thin-film structures
• Interplay between breathing-mode distortions and magnetic order in rare-earth nickelates from $ab$ $initio$ magnetic models
• Insulator-bad metal transition in RNiO${}_3$ nickelates beyond Hubbard model and density functional theory
• Emergence and tunability of Fermi-pocket and electronic instabilities in layered Nickelates