Positron-Annihilation Characteristics in Real Solids Including Many-Body Enhancement Effects

摘要

A density functional scheme has been developed for incorporating electron-positron correlation effects into band-structure calculations of positron-annihilation characteristics. The electron and positron densities are determined from a self-consistent set of equations based on a generalized Kohn-Sham scheme. Application of this formalism to defect-free aluminum is described. The results for a two-dimensional angular-correlation spectrum and the positron lifetime show very good agreement with experiment. The method is of general applicability and can be used with any existing self-consistent band-structure scheme. (ERA citation 08:024721)