The carbon-substitutional–carbon-interstitial (CsCi) defect pair in silicon from hybrid functional calculations
نویسندگان
چکیده
منابع مشابه
First-principles calculations of self-interstitial defect structures and diffusion paths in silicon
A first-principles pseudopotential study of neutral self-interstitial defects in silicon is reported, together with calculations for Pandey’s concerted exchange mechanism for selfdiffusion. The energies and structures of the fully relaxed hexagonal, tetrahedral, split-〈110〉, ‘caged’ (Clark S J and Ackland G J 1997 Phys. Rev. B 56 47), split-〈100〉, and bond-centred interstitials are calculated u...
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ژورنال
عنوان ژورنال: Computational Materials Science
سال: 2016
ISSN: 0927-0256
DOI: 10.1016/j.commatsci.2016.03.033