CALCULATED ELECTRONIC AND MAGNETIC-STRUCTURES OF THE NEW TERNARY RARE-EARTH IRON NITRIDE ND2FE17N3

The electronic and magnetic structures of Nd2Fe17 and Nd2Fe17N3 have been calculated using the first-principle, spin-polarized orthogonalized linear combination of atomic orbitals method. Comparative studies of the two materials reveal important effects of the nitrogen atoms (at 9e site) on the electronic and magnetic structures. Results are presented for the total density of states, site-projected partial density of states and the spin magnetic moments on four nonequivalent Fe sites. The highest magnetic moments are found to be located on the 6c site for Nd2Fe17 and on the 9d site for Nd2Fe17N3, in agreement with the neutron and Mossbauer experiments. The variation trends of the magnetic moments on different Fe sites are discussed in terms of the separation between Fe and N atoms. Compared with Nd2Fe17, an increase in the exchange splitting of the Fe d band is found in Nd2Fe17N3, which accounts for its higher Curie temperature as observed in experiments. The calculated results show that the nitrogen atoms are charge acceptors in these compounds.

COMPARISONS OF PHASE TIMES WITH TUNNELING TIMES BASED ON ABSORPTION PROBABILITIES

The times spent by an electron in a scattering event or tunnelling through a potential barrier are investigated using a method based on the absorption probabilities. The reflection and transmission times derived from this method are equal to the local Larmor times if the transmission and reflection probability amplitudes are complex analytic functions of the complex potential. The numerical results show that they coincide with the phase times except as the incident electron energy approaches zero or when the transmission probability is too small. If the imaginary potential covers the whole space the tunnelling times are again equal to the phase times. The results show that the tunnelling times based on absorption probabilities are the best of the various candidates.