First-principles electronic-structure calculation on the spin distribution and the conductive properties of (n-C3H7)4N[FeIIFeIII(dto)3] (dto = C2O2S2)

The first principles within the full potential linearized augmented plane wave (FP-LAPW) method with the self-interaction corrected (SIC) GGA+U approach were applied to study the compound of (n-C3H7)4N[FeIIFeIII(dto)3] (dto=C2O2S2). The density of states, the electronic band structure and the spin magnetic moment are calculated. The calculations reveal that the compound has a ferromagnetic interaction between the FeIII (S=1/2) and FeII (S=2) ions arising from the bridging dithiooxalato molecule. The spin magnetic moment mainly comes from the FeIII (S=1/2) and FeII (S=2) ions with little contribution from O, S, and C anion. By analysis of the band structure, we find that the compound has metallic property.