First-principle calculation on the electronic structure of the molecule-based ferromagnet Co[P(CN)2]2 and M[N(CN)2]2 (MÂ =Â Co, Ni)

We have investigated the electronic and the magnetic properties of the molecule-based magnet M[P(CN)2]2 and M[N(CN)2]2 (M = Co, Ni) using FP-LAPW method. The calculations reveal that the ferromagnetic phase is a stable ground state for Co[P(CN)2]2 and M[N(CN)2]2 (M = Co, Ni), and the compounds Co[P(CN)2]2 and Co[N(CN)2]2 are ferromagnetic indirect semiconductor.