Theory of giant saturation magnetization in α-Fe16N 2: Role of partial localization in ferromagnetism of 3d transition metals

N. Ji, X. Liu, J. P. Wang

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A new model is proposed for the ferromagnetism associated with partially localized electron states in the Fe-N2 system that explains its giant saturation magnetization. It is demonstrated that an unusual correlation effect is introduced within the Fe-N octahedral cluster region and the effective onsite 3d-3d Coulomb interaction increases due to a substantial 3d electron charge density difference between the cluster and its surroundings, which leads to a partially localized electron configuration with a long-range ferromagnetic order. The first-principles calculation based on the LDA + U method shows that giant saturation magnetization can be achieved at sufficiently large Hubbard U values. The feature of the coexistence of the localized and itinerant electron states plays a key role in the formation of giant saturation magnetization.

Original languageEnglish (US)
Article number063032
JournalNew Journal of Physics
StatePublished - Jun 17 2010


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