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First Principle Calculation of Magnetic Properties of Doped Mn:ZnGa2S4

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Abstract

The magnetic properties of Mn-doped ZnGa2S4 compound have been investigated using the first principle calculations within density functional theory. Our results demonstrate that Mn substitution changes the nonspin polarized state of pure ZnGa2S4 to spin-polarized. The total energy calculations for a number of supercells showed that ferromagnetic ordering is more favorable than antiferromagnetic ordering for Mn-doped ZnGa2S4. The nature of magnetism is mainly from the dopant Mn atom with magnetic moment 7.90μB. From studies of magnetism caused from vacancies, it was found that Ga vacancy has a significant influence on the magnetic properties, while S vacancy cannot lead to magnetic moment in system.

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Authors and Affiliations

  1. Institute of Physics, Azerbaijan National Academy of Sciences Az, 1143, Baku, Azerbaijan

    N. A. Ismayilova & S. Q. Asadullayeva

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  1. N. A. Ismayilova
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  2. S. Q. Asadullayeva
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Correspondence to N. A. Ismayilova.

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Ismayilova, N.A., Asadullayeva, S.Q. First Principle Calculation of Magnetic Properties of Doped Mn:ZnGa2S4. J Supercond Nov Magn 35, 1107–1111 (2022). https://doi.org/10.1007/s10948-022-06147-2

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  • DOI: https://doi.org/10.1007/s10948-022-06147-2

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