Abstract
The spin-polarized band calculation for Fe 4 N 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, FeII, than in cornered Fe, FeI. This gives the larger magnetic moment to FeI site. In addition, we have made a comparison of the charge density of an N atom in Fe 4 N and the one of a free N atom within the atomic sphere. The result indicates that the N atoms in Fe 4 N play a role of an acceptor for electrons.
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