Ab initio study of the electronic structure of the molecule-based ferromagnet Co[N(CN)2]2

We have investigated the electronic and magnetic properties of the molecule-based magnet Co[N(CN)(2)](2) using the full potential linearized augmented plane wave (FP-LAPW) method. The relative stability of the ground state, density of states and charge distributions were examined. Total energy calculations reveals that the ferromagnetic phase is a stable ground state for Co[N(CN)(2)](2) in agreement with the previous experimental findings. It is noteworthy that we predict the Co[N(CN)(2)](2) is a ferromagnetic semiconductor with a small band gap of 0.027 eV, and the semiconductor property can be connected to the strong crystal field splitting of Co2+ 3d states for Co[N(CN)(2)](2) . Such a molecule-based ferromagnetic semiconductor would offer a potential for semiconductor applications, therefore, an experimental confirmation of our theoretical predictions is encouraged. (c) 2005 Elsevier B.V. All rights reserved.