Oleg E. Peil¹, Alexander Hampel^2*, Claude Ederer², Antoine Georges³

1 Materials Center Leoben Forschung GmbH, Roseggerstraße 12, 8700 Leoben, Austria and Department of Quantum Matter Physics (DQMP), Université de Genève, 24 quai Ernest Ansermet, 1211 Genève, Switzerland

2 Materials Theory, ETH Zürich, Wolfgang-Pauli-Strasse 27, 8093 Zürich, Switzerland

3 Department of Quantum Matter Physics (DQMP), Université de Genève, 24 quai Ernest Ansermet, 1211 Genève, Switzerland and Collège de France, 11 place Marcelin Berthelot, 75005 Paris, France and Center for Computational Quantum Physics, Flatiron Institute, 162 Fifth Avenue, New York, New York 10010, USA and Centre de Physique Théorique (CPHT), Ecole Polytechnique, Centre national de la recherche scientifique (CNRS), Université Paris-Saclay, 91128 Palaiseau, France

* Corresponding authors emails: ahampel@flatironinstitute.org

DOI10.24435/materialscloud:2019.0061/v1 [version v1]

Publication date: Oct 22, 2019

How to cite this record

Oleg E. Peil, Alexander Hampel, Claude Ederer, Antoine Georges, Mechanism and control parameters of the coupled structural and metal-insulator transition in nickelates, Materials Cloud Archive 2019.0061/v1 (2019), https://doi.org/10.24435/materialscloud:2019.0061/v1

Description

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.

Materials Cloud sections using this data

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File name	Size	Description
README.txt MD5md5:2804f327f5d44c523b4cba20a45d109d	2.5 KiB	The README contains information on the notebooks and data stored in the archive
prb_data_notebooks.tar.gz MD5md5:c23de30beeb85bc5abf4413da3576c20	9.1 GiB	The archive contains all input, output and Jupyter notebooks to reproduce the plots in our publication.

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External references

Keywords

electronic structure DFT+DMFT nickelates