On the electronic structure of Ag_cPd_1-calloys

Abstract

The authors used the atomic sphere approximation (ASA) to implement the Korringa-Kohn-Rostoker-coherent potential approximation (KKR-CPA) program in order to investigate the electronic structure of AgcPd1-c alloys. In contrast with previous tight-binding calculations and in agreement with experiments the authors find that there is a split-off impurity band in the Pd-rich as well as the Ag-rich alloys. This reflects the fact that random hybridisation and random overlap played an important role in their calculation while they have been neglected in previous work. In addition to the averaged density of states and the specific heat they discuss the evolution of the individual bands and their lifetimes with changing concentration in terms of the Bloch spectral functions.