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. © 1993, Gordon and Breach Science Publishers S.A.