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Theoretical Studies on the Magnetic Moments of Iron Nitrides Including Fe16N2

Published online by Cambridge University Press:  03 September 2012

Akimasa Sakuma  and
Yutaka Sugita
Akimasa Sakuma
Affiliation:
Magnetic and Electronic Materials Research Laboratory, Hitachi Metals, Ltd., Mikajiri 5200, Kumagaya 360, Saitama, Japan
Yutaka Sugita
Affiliation:
Central Research Laboratory, Hitachi Ltd., 1–280, Higashi-Koigakubo, Kokubunji, Tokyo, 185, Japan
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Abstract

The 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.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 313: Symposium Q1 – Magnetic Ultrathin Films, Multilayers and Surfaces/Magnetic Interfaces-Physics and Characterizations , 1993 , 257
Copyright
Copyright © Materials Research Society 1993

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References

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