Ab initio cluster calculations on point defects in amorphous SiO2
β Scribed by T Uchino
- Book ID
- 117756873
- Publisher
- Elsevier Science
- Year
- 2001
- Tongue
- English
- Weight
- 731 KB
- Volume
- 5
- Category
- Article
- ISSN
- 1359-0286
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π SIMILAR VOLUMES
We have used ab initio calculations in the framework of the density functional theory to determine the properties of the self-interstitial atom, the vacancy, vacancy clusters and He in tungsten. The most stable configuration for the self-interstitial atom is the h1 1 1i dumbbell. The divacancy is no
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 Γ . For all three types of