First-principle calculation on the electronic structure of the molecule-based ferromagnet Co[P(CN)2]2 and M[N(CN)2]2 (M = 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 the full potential linearized augmented plane wave (FP-LAPW) method. The relative stability of the ground state, the density of states and the electronic band structure were examined. The total energy 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). It is noteworthy that we predict the compounds Co[P(CN)2]2 and Co[N(CN)2]2 are ferromagnetic indirect semiconductor with a small band gap of 0.22 and 0.28 eV, respectively.