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Title: Electronic and magnetic properties of N-N split substitution in GaAs: A hybrid density functional study

Employing the first-principles combined with hybrid functional calculations, the electronic and magnetic properties of GaAs doped with a N{sub 2} molecule are investigated in this work. We find that in Ga{sub 32}As{sub 31}(N{sub 2}){sub As} the N-N split is able to saturate the dangling bond of Ga atom ,form sp{sup 3}-like hybridization, and simultaneously supply an extra localized electron, leading to a magnetic ground state with a magnetic moment of ∼1μ{sub B}. This magnetic ground state is different from previously nonmagnetic results predicted by PBE functional, which results from the self-interaction error inherent in semi-local density functional theory. Moreover, the band gap of magnetic ground state of Ga{sub 32}As{sub 31}(N{sub 2}){sub As} alloy decreases, which is relative to GaAs . Finally we discuss and explain why the magnetism is not discovered in previous experiments and theories.
Authors:
; ; ; ; ;  [1] ;  [2]
  1. International Joint Research Laboratory for Quantum Functional Materials of Henan, and School of Physics and Engineering, Zhengzhou University, Zhengzhou, 450001 (China)
  2. Department of Physics, Henan Institution of Education, Zhengzhou, 450046 (China)
Publication Date:
OSTI Identifier:
22492283
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Advances; Journal Volume: 5; Journal Issue: 7; Other Information: (c) 2015 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ATOMS; AVAILABILITY; CHEMICAL BONDS; DENSITY FUNCTIONAL METHOD; DOPED MATERIALS; ELECTRONIC STRUCTURE; ELECTRONS; ENERGY GAP; GALLIUM ARSENIDES; GROUND STATES; MAGNETIC MOMENTS; MAGNETIC PROPERTIES; MAGNETISM; MOLECULES; NITROGEN