Alexander Hampel^1*, Claude Ederer^1*, Peitao Liu², Cesare Franchini³

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

2 Faculty of Physics, Computational Materials Physics, University of Vienna, Vienna, A-1090, Austria

3 Faculty of Physics, Computational Materials Physics, University of Vienna, Vienna, A-1090, Austria & Dipartimento di Fisica e Astronomia, Università di Bologna, 40127, Bologna, Italy

* Corresponding authors emails: alexander.hampel@mat.ethz.ch, claude.ederer@mat.ethz.ch

DOI10.24435/materialscloud:2019.0009/v1 [version v1]

Publication date: Feb 21, 2019

How to cite this record

Alexander Hampel, Claude Ederer, Peitao Liu, Cesare Franchini, Energetics of the coupled electronic–structural transition in the rare-earth nickelates, Materials Cloud Archive 2019.0009/v1 (2019), https://doi.org/10.24435/materialscloud:2019.0009/v1

Description

Rare-earth nickelates exhibit a metal–insulator transition accompanied by a structural distortion that breaks the symmetry between formerly equivalent Ni sites. The quantitative theoretical description of this coupled electronic–structural instability is extremely challenging. Here, we address this issue by simultaneously taking into account both structural and electronic degrees of freedom using a charge self-consistent combination of density functional theory and dynamical mean-field theory, together with screened interaction parameters obtained from the constrained random phase approximation. Our total energy calculations show that the coupling to an electronic instability toward a charge disproportionated insulating state is crucial to stabilize the structural distortion, leading to a clear first order character of the coupled transition. The decreasing octahedral rotations across the series suppress this electronic instability and simultaneously increase the screening of the effective Coulomb interaction, thus weakening the correlation effects responsible for the metal–insulator transition. Our approach allows to obtain accurate values for the structural distortion and thus facilitates a comprehensive understanding, both qualitatively and quantitatively, of the complex interplay between structural properties and electronic correlation effects across the nickelate series.

Materials Cloud sections using this data

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npj_QM_data_notebooks.tgz MD5md5:9a65470210a1351eb432118c3221f112	4.3 GiB	The compressed file contains the jupyter notebooks,and subfolders with the data used by the notebooks to produce the plots found in the publication, and to reproduce the data found in our publication

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Keywords

MARVEL Electronic properties and materials Quantum Materials Dynamical Mean Field Theory correlated systems structural prediction