Structural, electronic, and magnetic properties of Mn-Doped InP nanowire

In the present work, we investigate structural stability, electronic and magnetic properties of InP nanowire (NW) oriented along (111) direction and doped with Mn using first principles calculations. Structural analysis revealed that incorporation of Mn atom in NW geometry results in strong reconstructions of surface atoms relative to core atoms. For single Mn-doped NW, partially filled d orbital of Mn atom results in magnetic semi-conducting behavior due to non-degenerate electronic band-gap (similar to 0.1 eV). We have further considered the effect of Mn-Mn coupling on the electronic/magnetic properties of InP NW. Anti-ferromagnetic coupling state is observed as most favorable state based on total energy calculations. A half-metallic ferromagnetic coupling is also observed in case of Mn-pair doped at sub-surface of NW. The present results predict that the system doped with Mn pair between surface and core region are energetically more favorable than others. (C) 2016 Elsevier Ltd. All rights reserved.