Rare-earth transition-metal intermetallics

Abstract

The combination of itinerant transition metal (M = Fe) and localized rare-earth (R = Gd-Y) magnetism in RFe 2 compounds has been investigated in self-consistent energy band calculations. The computed and measured total moments are in good agreement for all cases where single crystal data are available. We find, however, that there is a significant contribution to the moment from the R-5d partial moments coupled antiparallel to the Fe-3d moment which results from 3d–5d hybridization. The R-4f moments interact with the conduction band system solely by local exchange interactions, which are calculated ab initio from density functional theory. A sum rule for the total 3d + 5d moment is shown to be obeyed and the effective ferrimagnetic exchange interaction between rare-earth and transition-metal moments is discussed. Finally, the spin wave spectra of these materials are evaluated in terms of a model arising from these calculations.