Charge distribution in structurally disordered systems.

Abstract

In this paper we calculate the charge distribution n(Q) for a structurally disordered system of identical atoms. The atoms have non-zero charges associated to them only because the spatial configuration around each atom is different. The systems considered are those for which an atomic basis set is adequate and an iterative tight binding scheme, where the matrix elements depend on the atomic charges, is used. We study the effect of including explicitly the electrostatic interaction among the charges associated to the atoms in the calculation of n(Q). We propose that the atomic positions of a totally random configuration be modified by amounts proportional to the electrostatic forces on the atoms. We call this a relaxation effect. We find that the new atomic configurations give a narrower n(Q) although they have practically the same energy and radial distribution function as the original configuration.