First principles calculation of noble gas atoms properties in 3C–SiC

Abstract

First-principles calculations were performed to investigate the properties of single noble gas atoms (He, Ne, Ar, Kr, Xe) in 3C–SiC. Three cases were considered: (i) a noble gas atom in a perfect crystal, (ii) in the neighborhood of a monovacancy, (iii) and of a divacancy. For each case the stable configurations were determined, as well as their formation energies. The mobility of He, Ne and Ar interstitials was studied, and the associated migration energies were calculated. Our results were discussed and compared to available experimental or theoretical works.