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Magnetic properties in AlN nanosheet doped with alkali metals: A first‐principles study
Author(s) -
Xiao Gang,
Wang LingLing,
Rong QingYan,
Hu AiMing,
Xiao WenZhi
Publication year - 2016
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201600119
Subject(s) - nanosheet , materials science , dopant , doping , ferromagnetism , magnetic moment , condensed matter physics , delocalized electron , metastability , spintronics , electronic structure , crystallography , nanotechnology , chemistry , physics , optoelectronics , organic chemistry
The structural, electronic, and magnetic properties of the two‐dimensional (2D) AlN nanosheet doped with nonmagnetic (NM) atoms X(=Li, Na, and K) are investigated by first principle calculations. We find that the X atoms lie out of the 2D AlN nanosheet, while the structures are metastable when the dopants are situated in the plane of the nanosheets. The total magnetic moments induced by doping are 2.0 μ B per supercell which mainly originated from the spin‐polarized holes localized on the three N atoms surrounding the dopant for all the doped AlN nanosheets. The substitution results in deep p‐type acceptor levels which consist of the unoccupied N‐2p orbitals. Magnetic coupling calculations demonstrate that FM states are energetically favorable when two X atoms are far away from each other while anti‐ferromagnetic states are energetically favorable when two X atoms adjoin in the crystal lattice. Remarkably, calculations show that K‐doped AlN nanosheet has room temperature ferromagnetism within fairly low concentration (of 5.56% doping).