Microscopic investigation of Fabre charge transfer salts as function of temperature and pressure

The Fabre charge transfer salts are quasi-1D materials with a rich temperature and pressure phase diagram. We use literature as well as newly obtained crystal structures to sample many temperatures and pressures (both chemical and physical). We find that general trends in their electronic properties can be connected to their phase diagram. Finally, we analyze the importance of correlations in these systems using an extended Hubbard model, parametrized using DFT Wannier orbital overlaps.