Electronic Band Structure, Fermi Surface, and Magnetic Properties of Palladium Metal

Abstract

The electronic energy bands of Pd metal have been determined using the nonrelativistic A.P.W. method. The Fermi surface, which consists of two hole surfaces and a compensating electron surface, agrees very well with the de Haas-van Alphen data of Vuillemin and Priestly. The electron surface is centered at Γ and contains approximately 0.3 electrons per Pd atom. One hole surface consists of a small pocket centered at X. The other hole surface is open along the [100] directions in agreement with galvanomagnetic measurements. The Fermi energy lies slightly above a maximum in the calculated density of states N (E) as expected from studies of dilute alloys. Using the computed N (EF) we obtain an electronic contribution to the specific heat which is only about half the observed value, indicating an electron-phonon enhancement typical for d-band metals. The computed paramagnetic susceptibility χ(T) is much smaller than the experimental value, emphasizing the importance of exchange in markedly enhancing χ(T), particularly at low temperatures. A full account of this work will be submitted to the Physical Review.