A FULLY SELF-CONSISTENT CALCULATION FOR POSITRON STATES - APPLICATION TO ALUMINUM

A fully self-consistent scheme based on the two-component density-functional theory and an embedded-cluster model within the framework of the discrete variational method has been developed for calculating positron states in solids. As an example, aluminium is tested. The changes of the electronic structures and positron states for an aluminium vacancy due to the electron-positron interaction are presented. The effects of the atomic relaxations on the positron annihilation characteristics are considered. The results are also compared with former calculations and the conventional scheme.