Structure and electronic properties of BEDT-TTF and itʹs charge transfer salts Original Research Article

We report a detailed computational study, of the organic superconducting charge transfer BEDT-TTF salts, whose electronic properties depend strongly on the packing of the donor radical cations. Electronic structure calculations have been performed at the molecular and periodic level using density functional theory (DFT). These calculations have been used to investigate the magnetic ordering in the BEDT-TTF[FeBr4] salt, where we obtained an antiferromagnetic solution in agreement with experiment. Detailed geometry optimisations have been carried out for both BEDT-TTF[FeBr4] salt and the neutral BEDT-TTF crystal.