ELECTRONIC-STRUCTURES AND MAGNETIC-PROPERTIES OF IRON NITRIDES

To investigate the effect of nitrogen atoms on the magnetic properties of iron atoms, band calculations were carried out for Fe4N and Fe16N2 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 Fe4N and on the 4e sites of Fe16N2, while the iron atoms far from nitrogen atoms have giant magnetic moments on the 1a sites of Fe4N and on the 4d sites of Fe16N2.