Ab initio study of the electronic structure and the magnetic properties of polymers Co[N(CN)2]2(L) [L=pyrazine dioxide (pzdo) and 2-methyl pyrazine dioxide (mpdo)] with dual μ- and μ3-[N(CN)2]− bridges

The first principle within the full potential linearized augmented-plane-wave (FP-LAPW) method was applied to study the compound of Co[N(CN)2]2(L) [L=pyrazine dioxide (pzdo) and 2-methyl pyrazine dioxide (mpdo)] with dual μ- and μ3-[N(CN)2]− bridges. The density of states, the electronic band structure and the spin magnetic moment are calculated. The calculations reveal that these two compounds have a ferromagnetic (FM) interaction arising from the 1,5-μ- and μ3-[N(CN)2]− bridges. The spin magnetic moment mainly comes from the Co ion with little contribution from N, O and C anions.