Abstract
Correlations between electronic state and magnetic properties of Sm2Fe17Xx(X=C or N) were investigated by means of the discrete variational (DV) Xα calculation method for the model clusters, i.e. Fe8 (Fe(6c)×2+Fe(18f)×6) and Fe8X6 clusters with D6t symmetry. The interstitial carbon and nitrogen atoms influenced on the magnetic moments and densities of states (DOS) of the resulting carbides or nitrides due to the hybridization with Fe atoms. Furthermore, the partial DOS of the nitrogen atoms had a peak at lower energy level against the Fermi level than the carbon ones, so that nitrogen was found to be superior to carbon as the interstitial atoms for enhancement of the magnetic properties.
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