Abstract
The spin-polarized band calculations for YFe 11 Ti and YFe 11 TiN have been performed with the LMTO-ASA method in the frame of local spin density functional formalism. Analysis of the asphericity parameters Δ n p and Δ n d predicts that the N atoms attract the wavefunctions of Y atoms rather than of Fe atoms and in turn release the Fe atoms from bonding with Y atoms. By this effect the N atoms further increase the Fe magnetic moments besides by expanding the lattice. As for the local magnetic moments, the moments of the nearest neighbor Fe atoms to the N site are lowered with inclusion of N atoms while the furthest Fe atoms from N have the largest moments. The spin fluctuation theory developed by Mohn and Wohlfarth is shown to give a fair description to the change of the Curie temperature due to the nitrogen absorption, as well as for Y 2 Fe 17 N 3 .
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