Origins of ferromagnetism in transition metal doped diamond

Using first-principles calculations, we investigated the electronic and magnetic properties of Mn-doped, Fe-doped, and Co-doped diamond. It is found that the Mn-, Fe-, and Co-doped diamond are stabilized in ferromagnetic configurations. The origins of the magnetic ordering are explained successfully by the phenomenological band coupling model based on the p-d and d-d level repulsions between the dopant ions and host elements. According to Heisenberg model, high Curie temperature may be expected for Mn-, Fe-, and Co-doped diamond if there are no native defects or other impurities. (C) 2012 Elsevier B.V. All rights reserved.