Investigation on magnetic properties of W-doped diamond via first-principles

The electronic and magnetic properties of W-doped diamond were investigated by first-principles calculation. The results revealed that the substitutional site was more favorable than interstitial site for W atom in diamond. The W-doped diamond exhibited the half metallic behavior and stable ferromagnetism with a magnetic moment of 2 μ_B, while the intrinsic diamond was non-magnetic. The density of states implied that magnetism originated from the p-d hybridization between the W-5d and C-2p states. The spin charge density and magnetic moment of W-doped diamond stemmed from the W atom and the surrounding C atoms. Therefore, the W-doped diamond would be a promising novel type of dilute magnetic semiconductor and could possess a great potential application in spintronic and micro-electromechanical system devices.