ELECTRONIC-STRUCTURES AND MAGNETIC-PROPERTIES OF FE16X2 (X = B, C AND N)

Electronic structures of Fe16X2 (X = B, C and N) were calculated by the LMTOASA method within the framework of the local-spin-density approximation, and the effect of X atoms on the magnetic properties were investigated. The magnetic moments of the Fe(4e) atoms which are nearest to the X atoms decrease. This is due to the hybridization between Fe(4e)d states and X valence states. On the other hand, the Fe(4d) atoms farthest from X atoms carry a very large magnetic moment. The Fe(4d) moment is indirectly influenced by X atoms through the neighbouring Fe and the enhancement increases for X = B, C and N, in that order. The hyperfine fields at Fe(4e) and Fe(8h) in Fe16N2 are nearly equal, though their magnetic moments are different. This fact can be explain on the basis of the difference of the contributions from the valence s electrons.