Data repository for the manuscript "Superconducting phase diagram of finite-layer nickelates Ndn+1NinO2n+2"

This repository contains the data behind the manuscript

  Superconducting phase diagram of finite-layer nickelates Ndn+1NinO2n+2  https://arxiv.org/abs/2502.12144.

The superconducting critical temperature Tc is calculated vs. the number of layers n in  Ndn+1NinO2n+2. We start with density functional theory, and include local correlations non-perturbatively by dynamical mean-field theory for n=2 to 7. We finally calculate Tc for the single-orbital Hubbard model by dynamical vertex approximation

The following programs have been used to create the data, cf. the manuscript for further information:DFT: VASP version 6.3.0 (https://www.vasp.at) , Wannier90 version 3.1.0 (https://wannier.org)DMFT: w2dynamics (https://github.com/w2dynamics), ana_cont version 1.1.2 (https://github.com/josefkaufmann/ana_cont)

DFT and Wannier projection data  can be found in nickelates_dft_data.tar.gzDMFT runs can be found in nickelates_dmft_runs.tar.gzThe analytically continued DMFT spectra can be found in nickelates_dmft_spectra.tar.gzThe DMFT occupations and plot scripts for Fig. 5 can be found in occupations_data.tar.gz.DGA data and plotting scripts can be found DGAresult250413.zip

Python plotting scripts use numpy  Version: 1.26.3 and matplotlib Version: 3.8.0

Data are under Creative Commons Attribution 4.0 International licence; plotting scripts are under GNU GPLv3 licence.