Electronic structures and improvement of magnetic properties of RFe12X (R = Y, Ce, Gd; X = N, C)

Abstract Electronic structures of RFe 12 and RFe 12 X (R = Y, Ce, Gd; X = N, C) were calculated to examine the effect of the X atoms on the magnetic properties. The formation of the bonding and antibonding states between the valence states of the X and Fe atoms produces the characteristic change in the density of state of the Fe atom. From this change, we can understand how the magnetic moments are changed by X atoms and that the spin fluctuation is restrained and the Curie temperature is enhanced by the introduction of X atoms.