Fully self-consistent calculations of momentum distributions of annihilating electron-positron pairs in SiC
We performed calculations of momentum distributions of annihilating electron-positron pairs in various fully relaxed vacancy defects in SiC. We used self-consistent two-component density functional theory schemes to find the electronic and positronic densities and wave functions in the considered systems. Using the one-dimensional momentum distributions (Doppler-broadened annihilation radiation line shapes) we calculated the line-shape parameters S and W. We emphasize the effect of the experimental resolution and the choice of the integration ranges for the S and W parameters on the distributions of the points corresponding to different defects in the S(W) plot. We performed calculation for two polytypes of SiC, 3C, and 6H and showed that for silicon vacancies and clusters containing this defect there were no significant differences between the Doppler spectra. The results of the Doppler spectra calculations were compared with experimental data obtained for n-type 6H-SiC samples irradiated with 4-MeV Au ions. We observed a good general agreement between the measured and calculated points.