Electronic and magnetic properties of N-N split substitution in GaAs: A hybrid density functional study
- International Joint Research Laboratory for Quantum Functional Materials of Henan, and School of Physics and Engineering, Zhengzhou University, Zhengzhou, 450001 (China)
- Department of Physics, Henan Institution of Education, Zhengzhou, 450046 (China)
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.
- OSTI ID:
- 22492283
- Journal Information:
- AIP Advances, Vol. 5, Issue 7; Other Information: (c) 2015 Author(s); Country of input: International Atomic Energy Agency (IAEA); ISSN 2158-3226
- Country of Publication:
- United States
- Language:
- English
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