First principles study on the electronic structure of the organic conductors (EDT-TSF)2MCl4 (M=Ga and Fe)

We have investigated the electronic structure of the organic conductors (EDT-TSF)2GaCl4 and (EDT-TSF)2FeCl4 using the full potential linearized augmented plane-waved (FP-LAPW) method. The relative stability of the ground state, the density of states and the electronic band structure are examined. The results reveal that both the compounds are metal in the ground state. For (EDT-TSF)2FeCl4, the Fe3+ density of states (DOS) shows half-metallic [1], [2], [3], [4] and [5] properties, which mainly comes from the effect of the charge transfer and the crystal split of the Fe 3d orbital.