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The electronic structure and magnetic exchange interactions in pure andV-doped Fe16N2 are studied within the framework of density functional theory.The Curie temperatures were obtained with both mean field approximation (MFA)as well as Monte Carlo (MC) calculations. The Curie temperature (TC) for pureFe16N2 obtained within MFA are significantly larger than the experimentalvalue, suggesting the importance of thermal fluctuations in these systems, andhas a resemblance of a lower dimensional spin system. We also briefly discussabout the various possible factors which may lead to a large magnetic moment inthis material. The calculated magnetic susceptibility at zero field shows sharppeak at T=TC which resemble a local moment system. From the nature of exchangeinteractions we try to figure out the nature of the Fesites which might containlocalized d-states. Finally, we point out that Fe16N2 can also act as a goodspin injector for the III-V semiconductors in addition to its well promisedapplication as permanent magnet since it has a very high spin polarization(larger compared to elemental ferromagnets) as well as quite smaller latticemismatch (compared to half-metallic Heusler alloys) with the conventional III-Vsemiconductors such as GaAs or InGaAs. We further demonstrate this through ourcalculations for Fe16N2(001)/InGaAs(001) heterostructures which shows thenon-negligible spin polarization in the semiconductor (InGaAs) region implyinga long spin diffusion length.

Uncovering the puzzle of complex magnetism in Fe16N2: a first-principles based study