First-principles study of a single Fe-chain doped zigzag AlN nanoribbons

The effects of a single Fe-chain on the structural, electronic and magnetic properties of the H terminated zigzag AlN nanoribbons (ZAlNNRs) have been investigated systemically by using the first-principles methods. The results show that the valence charge density decreases for N, H, Fe and Al atom successively is related to their successively decreasing electronegativity. And no charge accumulated on Al atoms implies a significant charge transfer to N, Fe and H atoms from their nearest Al atom. In addition, the AlN nanoribbons change from nonmagnetic semiconductor to magnetic conductor after doping a single Fe chain, and the spin polarization and magnetic moment change suddenly after doping a single Fe-chain.