First-principles study on the magnetic properties of ordered Nd${}_6$(Fe,Ga)${}_{14}$ alloys

Abstract

We studied the stable magnetic structure of ordered Nd${}_6$Fe${}_{14-x}$Ga${}_x$ ($x=0,1)$ alloys, which appears in the grain-boundary (GB) 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 ferromagnetic state rather than AF state with a slight energy difference.