The magnetic and hyperfine properties of iron in silicon carbide

摘要

The magnetic and hyperfine properties of iron impurities in 3C- and 6H- siliconcarbide are calculated using the abinitio method of full-potential linear-augmented-planewaves. The iron atoms are introduced at substitutional carbon, Fe_C, and silicon, Fe_(Si), sites as well as at the tetrahedral interstitial sites with four nearest neighbours carbon atoms, Fe_I (C), and four nearest neighbours silicon atoms, Fe_I (Si). The effect of introducing vacancies at the neighbours of these sites is also studied. Fe atoms with complete neighbors substituted at Si or C sites are found to be nonmagnetic,while Fe atoms at interstitial sites are magnetic. Introduction of a vacancy at a neighboring site reverse the picture.