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We analyze the charge- and spin response functions of rare-earth nickelatesRNiO3 and their heterostructures using random-phase approximation in a two-bandHubbard model. The inter-orbital charge fluctuation is found to be the drivingmechanism for the rock-salt type bond order in bulk RNiO3, and good agreementof the ordering temperature with experimental values is achieved for all RNiO3using realistic crystal structures and interaction parameters. We further showthat magnetic ordering in bulk is not driven by the spin fluctuation and shouldbe instead explained as ordering of localized moments. This picture changes forlow-dimensional heterostructures, where the charge fluctuation is suppressedand overtaken by the enhanced spin instability, which results in aspin-density-wave ground state observed in recent experiments. Predictions forspectroscopy allow for further experimental testing of our claims.

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