Electronic structure and magnetic properties of Nd5Fe17?

The Nd5Fe17 compound has attracted some attention lately as a possible permanent-magnet material. This compound has a very complicated crystal structure (264 atoms per unit cell with 14 and 7 different Fe and Nd sites respectively!) Using linear-muffin-tin-orbital method, self-consistent spin-polarized studies of Nd5Fe17 have been carried out to determine the electronic structure, magnetic moments, and the Curie temperature. The results show strong effect of the local environment on the magnetic properties of individual Fe sites. The calculated moments are compared with the magnetization data. The Curie temperature estimated for the iron sublattice using the mean-field approximation is in a reasonable agreement with the experimental result.