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Title: Density Functional Theory Study on Electronic Structures and Magnetism for Nitrogen-Doped ZnS

Abstract

Using the full-potential linearized augmented plane wave method, together with the generalized gradient approximation and modified Becke-Johnson as correlation potential, the electronic structures and magnetism for nitrogen-doped ZnS are investigated. Based on the generalized gradient approximation, calculations show nitrogen-substituting sulfur (N{sub S}) would induce the ZnS to be paramagnetic metal. As the band gap increasing to the experimental results (obtained by the modified Becke-Johnson potential), the N{sub S} defects would induce the ZnS to be a ferromagnetic metal. The total magnetic moment for ZnS supercell with single N{sub S} defect is 0.85 μ{sub B}. Positive chemical pair interactions imply that N{sub S} defects would form homogeneous distribution in ZnS host. Sulfur vacancies would give rise to the ZnS with N{sub S} defects system losing the magnetism. Moderate formation energy (0.71 eV) indicates ZnS with N{sub S} defects could be fabricated experimentally.

Authors:
;  [1];  [2]
  1. China Three Gorges University, Department of Physics (China)
  2. Huazhong University of Science and Technology, School of Physics (China)
Publication Date:
OSTI Identifier:
22771317
Resource Type:
Journal Article
Journal Name:
Journal of Superconductivity and Novel Magnetism
Additional Journal Information:
Journal Volume: 31; Journal Issue: 5; Other Information: Copyright (c) 2018 Springer Science+Business Media, LLC, part of Springer Nature; Article Copyright (c) 2017 Springer Science+Business Media, LLC; http://www.springer-ny.com; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 1557-1939
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; APPROXIMATIONS; DEFECTS; DENSITY FUNCTIONAL METHOD; DOPED MATERIALS; ELECTRONIC STRUCTURE; FORMATION HEAT; MAGNETIC MOMENTS; METALS; NITROGEN; PAIRING INTERACTIONS; PARAMAGNETISM; SULFUR; WAVE PROPAGATION; ZINC SULFIDES

Citation Formats

Fan, S. W., E-mail: fansw1129@126.com, Huang, X. N., and Gao, G. Y. Density Functional Theory Study on Electronic Structures and Magnetism for Nitrogen-Doped ZnS. United States: N. p., 2018. Web. doi:10.1007/S10948-017-4346-4.
Fan, S. W., E-mail: fansw1129@126.com, Huang, X. N., & Gao, G. Y. Density Functional Theory Study on Electronic Structures and Magnetism for Nitrogen-Doped ZnS. United States. doi:10.1007/S10948-017-4346-4.
Fan, S. W., E-mail: fansw1129@126.com, Huang, X. N., and Gao, G. Y. Tue . "Density Functional Theory Study on Electronic Structures and Magnetism for Nitrogen-Doped ZnS". United States. doi:10.1007/S10948-017-4346-4.
@article{osti_22771317,
title = {Density Functional Theory Study on Electronic Structures and Magnetism for Nitrogen-Doped ZnS},
author = {Fan, S. W., E-mail: fansw1129@126.com and Huang, X. N. and Gao, G. Y.},
abstractNote = {Using the full-potential linearized augmented plane wave method, together with the generalized gradient approximation and modified Becke-Johnson as correlation potential, the electronic structures and magnetism for nitrogen-doped ZnS are investigated. Based on the generalized gradient approximation, calculations show nitrogen-substituting sulfur (N{sub S}) would induce the ZnS to be paramagnetic metal. As the band gap increasing to the experimental results (obtained by the modified Becke-Johnson potential), the N{sub S} defects would induce the ZnS to be a ferromagnetic metal. The total magnetic moment for ZnS supercell with single N{sub S} defect is 0.85 μ{sub B}. Positive chemical pair interactions imply that N{sub S} defects would form homogeneous distribution in ZnS host. Sulfur vacancies would give rise to the ZnS with N{sub S} defects system losing the magnetism. Moderate formation energy (0.71 eV) indicates ZnS with N{sub S} defects could be fabricated experimentally.},
doi = {10.1007/S10948-017-4346-4},
journal = {Journal of Superconductivity and Novel Magnetism},
issn = {1557-1939},
number = 5,
volume = 31,
place = {United States},
year = {2018},
month = {5}
}