First-principle study on magnetic properties of Mn/Fe codoped ZnS |
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Authors: | Hongxia Chen |
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Affiliation: | 1. College of Physical Science and Electronic Techniques, Yancheng Teachers University, Yancheng 224002, PR China;2. Department of Physics, Nanjing University of Aeronautics and Astronautics, Nanjing 210016, PR China |
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Abstract: | We studied the magnetic properties of Mn/Fe codoped ZnS comparatively with and without defects using first-principle calculation. The calculated results indicate that the Mn/Fe codoped ZnS system tends to stabilize in a ferrimagnetic (FiM) configuration. To obtain a ferromagnetic (FM) configuration, we consider the doped system with defects, such as S or Zn vacancy. The calculated results indicate that the doped system with Zn vacancy favors FiM states. Although the FM states of the doped system with S vacancy are more stable than the FiM states in negative charge states, the FM states are not stable enough to exist. Finally, we replaced an S atom by a C atom in the doped system. The C atom prefers to substitute the S atom connecting Mn and Fe atoms. The formation energy of this defect is −0.40 eV, showing that Mn/Fe/C codoped ZnS can be fabricated easily by experiments. Furthermore, the FM state was lower in energy than the FiM state by 114 meV. Such a large energy difference between the FM and FiM states implies that room temperature ferromagnetism could be expected in such a system. |
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Keywords: | Codoped Magnetic property Density functional theory |
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