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Structural, electronic, and magnetic properties of 3d transition metal doped GaN nanosheet: A first‐principles study
Author(s) -
Chen GuoXiang,
Wang DouDou,
Wen JunQing,
Yang APing,
Zhang JianMin
Publication year - 2016
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25118
Subject(s) - nanosheet , spintronics , materials science , doping , antiferromagnetism , ferromagnetism , atom (system on chip) , condensed matter physics , dopant , transition metal , magnetic moment , impurity , crystallography , nanotechnology , chemistry , optoelectronics , physics , biochemistry , catalysis , organic chemistry , computer science , embedded system
We have performed the first‐principles calculations on the structural, electronic, and magnetic properties of 3d transition‐metal™ (Cr, Mn, Fe, Co, and Ni) atoms doped 2D GaN nanosheet. The results show that 3d TM atom substituting one Ga leads to a structural reconstruction around the 3d TM impurity compared to the pristine GaN nanosheet. The doping of TM atom can induce magnetic moments, which are mainly located on the 3d TM atom and its nearest‐neighbor N atoms. It is found that Mn‐ and Ni‐doped GaN nanosheet with 100% spin polarization characters seem to be good candidates for spintronic applications. When two Ga atoms are substituted by two TM dopants, the ferromagnetic (FM) ordering becomes energetically more favorable for Cr‐, Mn‐, and Ni‐doped GaN nanosheet with different distances of two TM atoms. On the contrary, the antiferromagnetic (AFM) ordering is energetically more favorable for Fe‐doped GaN nanosheet. In addition, our GGA + U calculations show the similar results with GGA calculations. © 2016 Wiley Periodicals, Inc.