Abstract
The electronic structure and the Fe moment distribution in Nd5Fe17 are calculated using the first-principles orthogonalized linear combination of atomic orbitals method. It is shown that there is no obvious correlation of the Fe moment with the nearest neighbor Fe–Fe separations. There is a reasonable correlation with the number of nearest Fe neighbors, NNN except for NNN=12. When the averaged Fe moments within the same group of Fe atoms of same NNN are plotted against the average Fe–Fe distances, the results are in good agreement with similar data derived from neutron diffraction analysis. The calculated total moment per formula unit and the average Fe moment are also in good agreement with experimental values.
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