Electronic and magnetic properties of N-N split substitution in GaAs: A hybrid density functional study
Abstract
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:
-
- 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)
- Publication Date:
- OSTI Identifier:
- 22492283
- Resource Type:
- Journal Article
- Journal Name:
- AIP Advances
- Additional Journal Information:
- Journal Volume: 5; Journal Issue: 7; Other Information: (c) 2015 Author(s); Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 2158-3226
- 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
Citation Formats
Huang, Ruiqi, Wang, Qingxia, Cai, Xiaolin, Li, Chong, Jia, Yu, Wang, Fei, and Wang, Sanjun. Electronic and magnetic properties of N-N split substitution in GaAs: A hybrid density functional study. United States: N. p., 2015.
Web. doi:10.1063/1.4928073.
Huang, Ruiqi, Wang, Qingxia, Cai, Xiaolin, Li, Chong, Jia, Yu, Wang, Fei, & Wang, Sanjun. Electronic and magnetic properties of N-N split substitution in GaAs: A hybrid density functional study. United States. https://doi.org/10.1063/1.4928073
Huang, Ruiqi, Wang, Qingxia, Cai, Xiaolin, Li, Chong, Jia, Yu, Wang, Fei, and Wang, Sanjun. 2015.
"Electronic and magnetic properties of N-N split substitution in GaAs: A hybrid density functional study". United States. https://doi.org/10.1063/1.4928073.
@article{osti_22492283,
title = {Electronic and magnetic properties of N-N split substitution in GaAs: A hybrid density functional study},
author = {Huang, Ruiqi and Wang, Qingxia and Cai, Xiaolin and Li, Chong and Jia, Yu and Wang, Fei and Wang, Sanjun},
abstractNote = {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.},
doi = {10.1063/1.4928073},
url = {https://www.osti.gov/biblio/22492283},
journal = {AIP Advances},
issn = {2158-3226},
number = 7,
volume = 5,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2015},
month = {Wed Jul 15 00:00:00 EDT 2015}
}