First-principles calculations of the electron and positron band structure in the perfect and defected 3C silicon carbide were performed within the linear muffin-tin orbital method in the atomic spheres approximation. For Si and C vacancies, the insulator-metal transition was observed. The effect of the electron–positron interaction upon the resultant positron distribution was studied. Theoretical electron and electron–positron momentum densities for Si and C monovacancies, obtained within various approximations to the electron–positron correlations, were considered in comparison with the relevant characteristics of perfect 3C-SiC.

Effect of Monovacancy on Electron and Positron Properties of 3C SiC. A.Rubaszek: Physica Status Solidi B, 2011, 248[1], 220–7