A density-functional approach to the electronic structure of dissolved impurities in simple liquid metals

Abstract

The 'spherical-solid' model of Almbladh and von Barth (1976) is modified to apply to a dissolved impurity ion in a simple liquid metal. The system of impurity ion and surrounding pseudo-ions is described using Percus-Yevick hard-sphere structure factors, and the electron density is obtained in the density functional scheme. The formalism allows for the relaxation of the liquid metal ions around the impurity ion, and the liquid structure is determined by minimising the free energy of the system. Calculations have been made for Cl, F and O dissolved in liquid solution, and values for the enthalpy of solution have been obtained.