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 semiconducting behavior due to non-degenerate electronic band-gap (∼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.