Ab initio study of magnetic property of BEST2 [Fe(CN)5NO] charge-transfer salt

Abstract By means of ab initio method of the full potential linearized augmented-plane-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 investigated for the first time, where the exchange-correlation effects of electrons are accounted in the generalized gradient approximation. The spin density of states and the magnetic moment are analyzed in detail. It is found that there exists a new antiferromagnetic coupling in the organic donors because of alternating spin population in the organic donors. Besides the localized 3d electrons of Fe in [Fe(CN) 5 NO] anion, the ligand nitric oxide and the cyanogen radical play important roles in the magnetic properties of the system. Our results are in good agreement with the experimental observations.