Increase of Saturation Magnetization Flux Density in Nitrogen Defective Fe16Nx

Saturation magnetization flux density of nitrogen defective Fe
16
N
x
was investigated by means of the first-principles density functional theory. The structures of nitrogen defective Fe
16
N
x
were prepared by introducing randomly distributed point defects of nitrogen. We examined that the change in the cell volume obeys Vegard’s law, since the relaxed cell volume of Fe
16
N
x
decreased almost linearly with an increase of the point defects. We found that the dispersion of the magnetic moment is large around a nitrogen concentration of 5 at.%. Based on these behaviors of the cell volume and the magnetic moment, it revealed that the saturation magnetization flux density around the nitrogen concentration of 5 at.% shows higher value than that of α-iron and Fe
16
N
2
.