We investigate the validity of the Makov-Payne correction if applied to supercell calculations for charged defects by comparing the results of a supercell calculations with those obtained using a Green's function approach. For several defects in 3C-SiC the observed energy differences between both ca
Convergence of supercell calculations for point defects in semiconductors: Vacancy in silicon
✍ Scribed by Puska, M. J.; Pöykkö, S.; Pesola, M.; Nieminen, R. M.
- Book ID
- 118263939
- Publisher
- The American Physical Society
- Year
- 1998
- Tongue
- English
- Weight
- 188 KB
- Volume
- 58
- Category
- Article
- ISSN
- 1098-0121
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## Abstract A local electronic‐state density in β‐cristobalite in the empirical tight‐binding approximation has been calculated by the recursion method. In particular, silicon clusters have been considered in β‐cristobalite containing up to three coordination spheres of silicon atoms.
The interaction of neutral interstitial-vacancy, interstitial-interstitial, and vacancy-vacancy pairs in silicon is investigated using ab initio calculations. Large supercells of 216 and 512 atoms are used in order to avoid cell-size effects at defect separations up to 11.6 Å. For all three types of