Effects of N and Mo atoms on the magnetic properties of YFe12−xMox and YFe12−xMoxN

Abstract The electronic structures of YFe 12− x Mo x and their nitrides were calculated to examine the effect of N and Mo atoms on the magnetic properties. The introduction of nitrogen produces favourable effects, while the substitution of Fe atoms by Mo atoms produces detrimental effects. These effects are examined by the dependence of the magnetic properties on the concentration and the atomic site of the Mo atoms.