Electronic and Magnetic Properties of Fe₂N and FeN: Trends of the Magnetism of the Fe-N System

Abstract

The electronic and magnetic properties of the nitrides Fe₂N and hypothetical FeN were investigated by use of the ASW method. For both nitrides, the calculations were done in the orthorhombic structure of Fe₂N for the two nitrides. The magnetization is low (0.95 μB/at.) for Fe₂N and vanishes for FeN. The decrease of the magnetization with increasing amount of N is assessed within the Fe-N system in a model derived from a Slater-Pauling type behavior. Accordingly, a trend from weak to strong ferromagnetism is suggested.