Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
8154199 | Journal of Magnetism and Magnetic Materials | 2018 | 8 Pages |
Abstract
The paper discusses the magnetic state of zeta phase of iron nitride viz. ζ-Fe2N on the basis of spin polarized first principles electronic structure calculations together with a review of already published data. Results of our first principles study suggest that the ground state of ζ-Fe2N is ferromagnetic (FM) with a magnetic moment of 1.528μB on the Fe site. The FM ground state is lower than the anti-ferromagnetic (AFM) state by 8.44â¯meV and non-magnetic (NM) state by 191â¯meV per formula unit. These results are important in view of reports which claim that ζ-Fe2N undergoes an AFM transition below 10â¯K and others which do not observe any magnetic transition up to 4.2â¯K. We argue that the experimental results of AFM transition below 10â¯K are inconclusive and we propose the presence of competing FM and AFM superexchange interactions between Fe sites mediated by nitrogen atoms, which are consistent with Goodenough-Kanamori-Anderson rules. We find that the anti-ferromagnetically coupled Fe sites are outnumbered by ferromagnetically coupled Fe sites leading to a stable FM ground state. A Stoner analysis of the results also supports our claim of a FM ground state.
Keywords
Related Topics
Physical Sciences and Engineering
Physics and Astronomy
Condensed Matter Physics
Authors
K. Sandeep Rao, H.G. Salunke,