Effect of mono vacancy on electron and positron properties of 3C SiC

Abstract

First principle calculation of the electron and positron band structure in the perfect and defected 3C silicon carbide (SiC) is performed within the linear muffin-tin orbital (LMTO) method in the atomic spheres approximation (ASA). For Si and C vacancy the insulator-metal transition is observed. Effect of the electron-positron interaction on the resulting positron distribution is studied. Theoretical electron and electronpositron momentum densities for Si and C mono vacancies, obtained within various approximations to the electronpositron correlations, are discussed in comparison with the relevant characteristics in the perfect 3C SiC.