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

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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 electron–positron momentum densities for Si and C mono vacancies, obtained within various approximations to the electron–positron correlations, are discussed in comparison with the relevant characteristics in the perfect 3C SiC.

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