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 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 ( vasp.at ) , Wannier90 version 3.1.0 ( wannier.org ) DMFT: w2dynamics ( github.com/w2dynamics ), ana_cont version 1.1.2 ( github.com/josefkaufmann/ana_cont ) DFT and Wannier projection data can be found in nickelates_dft_data.tar.gz DMFT runs can be found in nickelates_dmft_runs.tar.gz The analytically continued DMFT spectra can be found in nickelates_dmft_spectra.tar.gz The DMFT occupations and plot scripts for Fig. 5 can be found in occupations_data.tar.gz.