Effect of biaxial strain on the magnetism of Fe16N2: Density-functional investigations

• The effect of biaxial strain on the magnetism of Fe16N2 was investigated.
• The magnetic moments increase with the biaxial strain in the ab plane.
• All non-equivalent Fe atoms contribute to the increase of magnetic moments.
• The magnetic anisotropy of Fe16N2 could be controlled by the biaxial strain.

The effect of biaxial strain on the magnetism of α″α″-Fe16N2 was investigated by the first principles calculations. The GGA, GGA + U and HSE06 calculations give the same result that the magnetic moments increase with the biaxial strain in the ab plane. All non-equivalent Fe atoms contribute to the increase of magnetic moments, although the variations of inter-atomic distances between non-equivalent Fe and N are different. Additionally, the magnetic anisotropy of Fe16N2 could be controlled by the biaxial strain.