Structures and magnetic ordering of MnnFe (n=1–12) clusters

The structures and magnetic ordering of MnnFe (n=1–12) clusters have been investigated using all-electron density functional theory. The results indicate that the MnnFe clusters undergo a change in magnetic behavior from ferromagnetic ordering for the smallest size to ferrimagnetic ordering for intermediate sizes and beyond. Ferromagnetic ordering is clearly favored for n = 1 , but ferromagnetic and ferrimagnetic states are nearly degenerate for n = 2 , 3, and 4. A radical change occurs at n = 5 where the ferrimagnetic states completely prevail. The transition range of magnetic ordering from ferromagnetic to ferrimagnetic for Mnn clusters occurs early with the doping of one Fe atom.