Electronic structures and magnetic properties of iron nitrides

Abstract To investigate the effect of nitrogen atoms on the magnetic properties of iron atoms, band calculations were carried out for Fe 4 N and Fe 16 N 2 by the Linearized Muffin Tin Orbitals (LMTO) method within the framework of the Local-Spin-Density (LSD) approximation. It was found that the magnetic moments of iron atoms near to nitrogen atoms decrease on the 3c sites of Fe 4 N and on the 4e sites of Fe 16 N 2 , while the iron atoms far from nitrogen atoms have giant magnetic moments on the 1a sites of Fe 4 N and on the 4d sites of Fe 16 N 2 .