First Principle Calculation of Magnetic Properties of Doped Mn:ZnGa 2 S 4

The magnetic properties of Mn -doped ZnGa 2 S 4 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 ZnGa 2 S 4 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 ZnGa 2 S 4 . The nature of magnetism is mainly from the dopant Mn atom with magnetic moment 7.90 μB . 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.