Mechanism and control parameters of the coupled structural and metal-insulator transition in nickelates

Rare-earth nickelates exhibit a remarkable metal-insulator transition accompanied by a symmetry-lowering structural distortion. Using model considerations and first-principles calculations, we present a theory of this phase transition which reveals the key role of the coupling between electronic and lattice instabilities. We show that the transition is driven by the proximity to an instability towards electronic disproportionation which couples to a specific structural distortion mode, 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.

Identifier
Source https://archive.materialscloud.org/record/2019.0061/v1
Metadata Access https://archive.materialscloud.org/xml?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:222
Provenance
Creator Peil, Oleg E.; Hampel, Alexander; Ederer, Claude; Georges, Antoine
Publisher Materials Cloud
Publication Year 2019
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type Dataset
Discipline Materials Science and Engineering