First-principles study on the magnetic properties of ordered Nd_6(Fe,Ga)_(14) alloys

摘要

We studied the stable magnetic structure of ordered Nd_6Fe_(14-x)Ga_x (x = 0, 1) alloys, which appears in the grain-boundary phase of Nd-Fe-B permanent magnets, using first-principles techniques. Slight Ga doping (x= 1) was shown to contribute to the stabilization of an anti-ferromagnetic (AF) state, whereas the non-doped case (x = 0) was revealed to favor the ferromagnetic state rather than the AF state with a slight energy difference.