The charge on a single impurity in a metal

摘要

The techniques for calculating the electronic states of an impurity in a metal from first principles are well understood and have already been implemented. An approximate method that leads to much simpler calculations has been proposed recently. We investigate this method within the framework of the quadratic Korringa-Kohn-Rostoker formalism, and show that it produces surprisingly good predictions for the charge on the impurity.