ABSTRACTThe spin-polarized band calculations for the iron nitrides, Fe3N, Fe4N and Fe16N2, have been performed with use of LMTO-ASA Method in the frame of local spin density functional formalism. The results show that the most distant Fe atoms from N have the largest magnetic moment. The central role of the N atom is to bring about the large magnetic moments through the lattice expansion. Concurrently, the N atoms promote an itinerancy of electrons and then in turn prevent the exchange-splitting. This results in an Fe16N2 with the lowest N concentration having the largest magnetic moments. Quantitatively, the obtained magnetic moments are in fair agreements with the experimental results except for Fe16Nr The calculated magnetic moment of Fe6N2 is about 2.4 ΜB/Pε, while the measured value is reported as 3.5 ΜB/FB. The orbital magnetic moment of Fe16N2 is about 0.07 ΜB, which is too small to make up for the difference from the experimental value.
Hidden Mn magnetic-moment disorder and its influence on the physical properties of medium-entropy NiCoMn solid solution alloys