Studies of magnetic interactions in Mn-doped β-Ga2O3 from first-principles calculations

The magnetic behavior of Mn-doped β-Ga2O3 is studied from first-principles calculations within the generalized gradient approximation method. Calculations show that ferromagnetic ordering is always favorable for configurations in which two Mn ions substitute either tetrahedral or octahedral sites, and the ferromagnetic ground state is also sometimes favorable for configurations where one Mn ion substitutes a tetrahedral site and another Mn ion substitutes an octahedral site. However, the configurations of the latter case are less stable than those of the former.