Band Structure of Gadolinium Metal

Abstract

The heavy rare-earth metals have been viewed traditionally as consisting of trivalent atomic cores plus three conduction electrons per atom. Previous theoretical work1-3 has attempted to explain the available experimental data by assuming that the three conduction electrons occupy essentially free electron-like bands. We have obtained approximate nonrelativistic energy bands for Gd metal using the augmented plane wave method.4 The calculated bands differ markedly from the free electron model due to the fact that the bands originating from atomic 5d and 6s states overlap and are strongly mixed. The bands, in fact, show a close resemblance to those of the transition metals. This resemblance also appears in the calculated density-of-states curve. The density of states at the Fermi energy is large, about three times that of the free electron model. This density of states is about one half that given for Sc, Y, and La by specific heat measurements. A detailed version of this paper will be submitted to the Physical Review.5