Ab initio study of the magnetic properties and conductive properties of BEST2[Fe(CN)5NO]

With the help of the ab initio method of the full potential linearized augmented-plan-wave, electronic band structure and its magnetic property for a charge transfer compound of bis (ethylenediselena)tetrathiafulvalene (BEST) with [Fe(CN)(5)NO] anions are studied, where the exchange-correlation effects of electrons are accounted. The partial density of states and atomic spin magnetic moments are calculated and discussed. It is found that the pi-electron of the iron atom in the t(2g) orbital mainly provides the magnetism. Because of the hybridization between oxygen and nitrogen, unpaired electrons localized at the nitric oxide radical contribute the magnetism to the compound. In particular, the calculations of spin magnetic moments reveal that the spin population (spin up and down) of C/Se/S altered in the organic donors, which may lead to anti ferromagnetic exchange interactions. We also found that the pi-electrons of the 2p-orbital of oxygen, the 2p-orbital of nitrogen, the t(2g)-orbital of iron, the 2p-orbital of selenium and the 2p-orbital of sulfur contribute to conductivity. These result reveal that the magnetism and conductivity are coexist in the titled compound. Our results are in good agreement with the experiment.