Electron-positron momentum distributions and positron lifetime in semiconductors in the generalized gradient approximation

[摘要] The positron annihilation characteristics have been calculated taking the electron-positron correlation in the generalized gradient approximation (GGA). The calculated electron-positron momentum distributions in Si along the [110] direction in the GGA scheme agree very well with the experiment. The comparison of anisotropies of the momentum distributions along different crystal directions with the theory shows that only the GGA scheme gives the exact values. The enhancement factor for the valence electrons in the electron-positron momentum density is found to be weakly dependent on the momentum. The positron lifetimes in group TV, m-V, and II-VI semiconductors agree very well with the previous calculations and the experiment.

[关键词] DENSITY-FUNCTIONAL THEORY;ANNIHILATION RADIATION;ENERGY CALCULATIONS;ANGULAR-CORRELATION;SOLIDS;PSEUDOPOTENTIALS;POTENTIALS;ALUMINUM;METALS