Abstract
We investigated the magnetocrystalline anisotropy of pure alpha"-Fe16N2 by using full-potential linearized augmented plane wave method (FLAPW). A very high magnetic moment was obtained for Fe (4d) site due to the lattice expansion in the z-direction, while the magnetic moment of Fe (4e) and (8h) site were suppressed due to hybridization with neighboring N atom. The calculated spin magnetic moments for different Fe sites (4d, 4e and 8h) were in good agreement with previously reported values. Due to the tetragonal distortion, we found a very large uniaxial anisotropy constant of 0.58 MJ/m(3). Besides, a high value of magnetization of 1.76MA/m was obtained. In additon, the estimated coercive field and maximum energy product of 6.51 kOe and 71.7 MGOe were obtained for pure alpha"-Fe16N2. This may suggest that the alpha"-Fe16N2 can be utilized for potential rare-earth free permanent magnet material.