Based on first-principles calculations plus Hubbard U, we have studied the electronic structure and magnetic properties of Mndoped IIIA-nitride monolayers. The substitution of Mn for Al or Ga atom induces a total magnetic moment of 4.00 m B per dopant, independent of the choice of functional. The doped AlN system is half-metallic at GGA þ U (<5 eV) level, but is a magnetic semiconductor at the HSE06 and GGA þ U (!5 eV) 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 Á Á ÁN-Al/GaÁ Á Á zigzag edge directions, which can be attributed to p-d hybridization mechanism. These results suggest that the Mndoped AlN and GaN monolayers are promising candidates for preparing spintronic devices at the nanoscale.
First-principles calculations have been used to comparatively investigate electronic and magnetic properties of nitrogen-doped (N-doped) nonmagnetic semiconductor perovskite-type stannate (MSnO3, M = Ca, Sr, Ba). A total magnetic moment of 1.0 [Formula: see text] induced by N is found in MSnO3 supercell with one N dopant. The spontaneous polarization mainly originates from spin splitting on [Formula: see text] state of N. The medium-sized formation energy shows that the N-doped MSnO3 can be realized experimentally under the metal-rich environments, but the clustering tendency and short-range coupling imply that the stannate matrices are unsuitable for magnetizing by substituting N for O. Our study offers a fresh sight of spontaneous spin polarization in [Formula: see text] magnetism. The FM coupling in N-doped MSnO3 should be attributed to the hole-mediated [Formula: see text]–[Formula: see text] coupling mechanism.
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