Electronic and magnetic properties in Mn-doped IIIA-nitride monolayers

Based on first-principles calculations plus Hubbard U, we have studied the electronic structure and magnetic properties of Mn-doped IIIA-nitride monolayers. The substitution of Mn for Al or Ga atom induces a total magnetic moment of 4.00 mu(B) per dopant, independent of the choice of functional. The doped AlN system is half-metallic at GGA+U (<5eV) level, but is a magnetic semiconductor at the HSE06 and GGA+U (5eV) levels. The doped GaN system is a magnetic semiconductor at these two levels. The Mn-doped InN converts into metal without magnetism, due to the robust p-d hybridization between the Mn-3d and N-2p states and the delocalized sd states. The Mn atoms have a clear clustering tendency with the FM state in the AlN and GaN hosts. The long-ranged ferromagnetic coupling is observed along the N-Al/Ga zigzag edge directions, which can be attributed to p-d hybridization mechanism. These results suggest that the Mn-doped AlN and GaN monolayers are promising candidates for preparing spintronic devices at the nanoscale. (C) 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim