Magnetic properties of transition metal doped AlN nanosheet: First-principle studies

We carry out our first-principles calculations within density functional theory to study the 3d transition metal (TM) doped AlN nanosheets. The calculated results indicate that a stoichiometric AlN nanosheet is graphene-like structure and nonmagnetic. The TM impurities can induce magnetic moments, l...

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Bibliographic Details
Published in:Journal of applied physics 2014-02, Vol.115 (5)
Main Authors: Shi, Changmin, Qin, Hongwei, Zhang, Yongjia, Hu, Jifan, Ju, Lin
Format: Article
Language:English
Subjects:
ALUMINIUM NITRIDES
Aluminum nitride
ANTIFERROMAGNETISM
Applied physics
ATOMS
CHROMIUM
CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
COUPLING
DENSITY FUNCTIONAL METHOD
Density functional theory
DOPED MATERIALS
Ferromagnetism
First principles
GRAPHENE
IRON
MAGNETIC MOMENTS
MAGNETIC PROPERTIES
Magnetism
MANGANESE
Mathematical analysis
NANOSCIENCE AND NANOTECHNOLOGY
Nanosheets
NANOSTRUCTURES
Nickel
ORBITS
SHEETS
Strong interactions (field theory)
Transition metals
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Summary:We carry out our first-principles calculations within density functional theory to study the 3d transition metal (TM) doped AlN nanosheets. The calculated results indicate that a stoichiometric AlN nanosheet is graphene-like structure and nonmagnetic. The TM impurities can induce magnetic moments, localized mainly on the 3d TM atoms and neighboring N atoms. Our calculated results of TM-doped nanosheet systems indicate a strong interaction between 3d orbit of TM atom and the 2p orbit of N atoms. In addition, the Mn- and Ni-doped AlN nanosheet with half-metal characters seems to be good candidates for spintronic applications. When substituting two Al atoms, the relative energies of the states between ferromagnetic and antiferromagnetic coupling are investigated sufficiently. The exchange coupling of Co- and Ni-doped AlN nanosheets exhibits a transformation with different distances of two TM atoms and that of Cr-, Mn-, and Fe-doped AlN nanosheets is not changed.
ISSN:0021-8979
1089-7550
DOI:10.1063/1.4864262