The ab initio calculation of defect energetics in aluminium

Abstract

A detailed study of the energetics and electronic structure of the vacancy point defect in bulk aluminium is presented. The calculations are based on a norm-conserving ab initio pseudopotential and the supercell approach, the energy functional minimization being performed with the conjugate gradients technique, with full relaxation of all ionic positions. Calculated results for the formation and migration energies and the volume of formation are in close agreement with experiment. The screening-charge distribution around the vacancy is found to be highly localized. Preliminary results are also given for the aluminium self-interstitial.