Mechanism and Control Parameters of the Coupled Structural and Metal-Insulator Transition in Nickelates

Abstract

Rare-earth nickelates exhibit a remarkable metal-insulator transition accompanied by a structural transition associated with a lattice `breathing' mode. Using model considerations and first-principles calculations, we present a theory of this phase transition, which reveals the key role of the coupling between the electronic and lattice instabilities. We show that the transition is driven by the proximity to an electronic disproportionation instability which couples to the breathing mode, thus cooperatively driving the system into the insulating state. This allows us to identify two key control parameters of the transition: the susceptibility to electronic disproportionation and the stiffness of the lattice mode. We show that our findings can be rationalized in terms of a Landau theory involving two coupled order parameters, with general implications for transition-metal oxides.

6 pages, 4 figures

References in corpus (19)

• Continuous-time Monte Carlo methods for quantum impurity models
• Strong electronic correlations from Hund's coupling
• Physics of ultrathin films and heterostructures of rare earth nickelates
• Origin of band gaps in 3d perovskite oxides
• Plane-wave based electronic structure calculations for correlated materials using dynamical mean-field theory and projected local orbitals
• Structurally Triggered Metal-Insulator Transition in Rare-Earth Nickelates
• Low-energy description of the metal-insulator transition in the rare-earth nickelates
• Raman scattering investigation across the magnetic and MI transition in rare earth nickelate RNiO3 (R = Sm, Nd) thin films
• Tailoring the electronic transitions of NdNiO_3 films through (111)_pc oriented interfaces
• Mott Transition and Magnetism in Rare Earth Nickelates and its Fingerprint on the X-ray Scattering
• Interplay between breathing mode distortion and magnetic order in rare-earth nickelates $R$NiO${}_3$ within DFT+$U$
• Charge self-consistent many-body corrections using optimized projected localized orbitals
• Lattice Energetics and Correlation-Driven Metal-Insulator Transitions: The Case of Ca${}_2$RuO${}_4$
• Energetics of the coupled electronic-structural transition in the rare-earth nickelates
• Renormalization of effective interactions in a negative charge-transfer insulator
• Disentangled cooperative orderings in artificial rare-earth nickelates
• Impact of antiferromagnetism on the optical properties of rare earth nickelates
• Origins of bond and spin order in rare-earth nickelate bulk and heterostructures
• The driving force for charge ordering in rare earth nickelates

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• Probing electronic and magnetic transitions of short periodic nickelate superlattices using synchrotron x-ray