Density Functional Theory Study on Electronic Structures and Magnetism for Nitrogen-Doped ZnS
- China Three Gorges University, Department of Physics (China)
- Huazhong University of Science and Technology, School of Physics (China)
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.
- OSTI ID:
- 22771317
- Journal Information:
- Journal of Superconductivity and Novel Magnetism, Vol. 31, 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); ISSN 1557-1939
- Country of Publication:
- United States
- Language:
- English
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