Authors
Peter E Blöchl, Enrico Smargiassi, R Car, DB Laks, W Andreoni, ST Pantelides
Publication date
1993/4/19
Journal
Physical review letters
Volume
70
Issue
16
Pages
2435
Publisher
American Physical Society
Description
We report the first parameter-free calculations of self-diffusion constants in silicon. We have computed diffusion constants for the defect-mediated mechanisms using the local-density approximation in combination with ab initio molecular-dynamics simulations and obtained the diffusion constant for the concerted exchange mechanism from earlier results by Pandey and Kaxiras. We obtain diffusion constants in the range of the experimental values, with the self-interstitial mechanism dominating over the contribution of the other mechanisms.
Total citations
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Scholar articles
PE Blöchl, E Smargiassi, R Car, DB Laks, W Andreoni… - Physical review letters, 1993