Data for publication: "Strong effects of thermally induced low-spin to high-spin crossover on transport properties of correlated metals"

This repository contains scripts and data to reproduce DMFT results from the publication 

Strong effects of thermally induced low-spin to high-spin crossover on transport properties of correlated metals J. Moser, J. Mravlje, M. Aichhorn, Physical Review B (2025)

BetheDMFT.py is the DMFT script. It is based on the TRIQS library version 3.1. Quantum Monte Carlo Solver as implemented in TRIQS/CTHYB v3.1 is necessary.

conductivity.py calculates the electrical conductivity, based on the hdf5 data files that are provided here. Note that the file path to the hdf5 files has to be adjusted to access the actual calculation that one wants to analyse. The calculated data which the publication is based on is provided in conductivities.tgz

The crystal field of the calculation does not need to be added manually, but is already included in the real part of the self energies.

The jupyter notebook contains the fits of the magnetic suszeptibility to an effective formula.