Journal
SCRIPTA MATERIALIA
Volume 68, Issue 12, Pages 976-979Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.scriptamat.2013.02.056
Keywords
Electronic structure; Magnetic moment; Fe16N2; First principles
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Funding
- Fundamental Research Funds for the Central Universities [NUST2010ZDJH10, NUST2011YBXM1 59]
- NUST Excellent PhD Students Foundation
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The structural and magnetic properties of Fe16N2 have been investigated with the help of the GGA+FU method. Calculations of the magnetic properties of Fe16N2 indicate that the average magnetic moment of Fe atoms increases in line with the electron correlation effects in Fe16N2. The differences of magnetic moments for non-equivalent Fe atoms in Fe16N2 mainly result from interstitial N atoms, different degrees of hybridization between non-equivalent Fe atoms and N atoms, and interaction among different d electron orbits of non-equivalent Fe atoms. (C) 2013 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
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