First-Principles Calculations of Cluster Densities of States and Short-Range Order inAgcPd1−cAlloys

Abstract

Calculations of the densities of states associated with a particular local configuration of atoms in a substitutionally disordered alloy are reported. An application to ${\mathrm{Ag}}_c{\mathrm{Pd}}_{1-c}$ alloys yields detailed information about charge transfer and short-range order in these alloys.