Data and post-processing scripts for npj Quantum Materials 4:5, 2019 -------------------------------------------------------------------- Energetics of the coupled electronic–structural transition in the rare-earth nickelates -------------------------------------------------------------------- https://rdcu.be/bkZle / https://doi.org/10.1038/s41535-019-0145-4 A. Hampel, P. Lio, C. Franchini & C. Ederer The comressed tgz archive contains jupyter notebooks (https://jupyter.org/) that will read the data produced by VASP and the triqs DMFT framework (https://triqs.github.io/triqs/2.1.x/) and post-process it to the figures found in our publication. All input and output data is contained in the archive: approximately 23GB uncompressed data files from ~1400 calculations. The jupyter notebooks should explain the directory structure sufficiently and allow the reader to follow our post-processing workflows. The important output files for the DFT+DMFT calculations are called "observables_imp#.dat", which are read by the jupyter notebooks. To reproduce the calculations, all input files are included as well, and one can use our public DFT+DMFT code on https://github.com/materialstheory/soliDMFT as used for the publication. Note: Due to license reasons we had to remove all VASP POTCAR files. Please have a look in the corresponding OUTCAR for information which POTCAR to use. notebooks: - cRPA-eg-eg.ipynb: cRPA calculations and extraction of Hubbard-Kanamori parameters - csc-dmft-nickelate-energetics.ipynb: DFT+DMFT energetics for Lu, Sm, Pr - csc-energetics-Lu-reduced-rots.ipynb: DFT+DMFT energetics for Lu with reduced rotations - csc-dmft-phase-diagrams.ipynb: DFT+DMFT U,J phase diagrams for Pr and Lu original abstract of the publication: 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.