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

  • S. W. Fan
  • X. N. Huang
  • G. Y. Gao
Original Paper


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 (NS) 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 NS defects would induce the ZnS to be a ferromagnetic metal. The total magnetic moment for ZnS supercell with single NS defect is 0.85 μ B. Positive chemical pair interactions imply that NS defects would form homogeneous distribution in ZnS host. Sulfur vacancies would give rise to the ZnS with NS defects system losing the magnetism. Moderate formation energy (0.71 eV) indicates ZnS with NS defects could be fabricated experimentally.


Magnetism Electronic structures Modified Becke-Johnson potential 



This work is supported by the National Natural Science Foundation of China (grant nos. 11174179 and 11474113). We also thank the National Supercomputing Center in Shenzhen for providing the Materials Studio and computational resources.


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© Springer Science+Business Media, LLC 2017

Authors and Affiliations

  1. 1.Department of PhysicsChina Three Gorges UniversityYichangChina
  2. 2.School of PhysicsHuazhong University of Science and TechnologyWuhanChina

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