Correlation of electronic structure and magnetic moment in Fe16N2: First-principles calculations

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.