A first principles investigation of electronic charge distribution in random alloys

In this presentation, we investigate, from the first principles, the electronic charge distribution in random alloys by applying super cell calculations with a linear scaling real space ab initio method, namely the LSMS method. We revisit the so-called qV relation, a phenomenon observed by previous super cell calculations that the excess charge at each atomic site depends linearly on the long range electrostatic potential, or Madelung potential, at the site. We reveal the underlying mechanism that drives the establishment of the qV relation. We show that this relation can be used to improve the conventional KKR-CPA method, or other CPA based ab initio k-space methods, in the self-consistent field calculations.