The spin-polarized band calculation for Fe4N has been performed with use of LMTO-ASA method in the frame of local spin density functional formalism. The calculated magnetic moments on the two unequal Fe sites are in good agreement with the experimental values reported previously. The N atom not only brings about these magnetic moments for the γ-phase Fe lattice through the magnetovolume effect, but also prevents the exchange-splitting by helping the hopping of the electrons. The down spin electrons are distributed more in face-centered Fe, Fell, than in cornered Fe, Fel. This gives the larger magnetic moment to Fel site. In addition, we have made a comparison of the charge density of an N atom in Fe4N and the one of a free N atom within the atomic sphere. The result indicates that the N atoms in Fe4N play a role of an acceptor for electrons.
ASJC Scopus subject areas
- Physics and Astronomy(all)