Abstract:

We consider the electronic structure of dilute Pd and discuss reasons for the disagreement between experiment and theory, especially concerning the Pd density of states. The intensity of the low energy Pd peak, obtained in previous calculations, is very sensitive to charge transfer, lattice relaxation and relativistic effects. Realistic ab-initio calculations, which take these effects properly into account, practically remove the intensity of the low energy Pd peak and are in much better agreement with experiments than previous single site and KKR-CPA results.