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Ab initio study of the passivation and interaction of substitutional impurities with hydrogen in diamond

✍ Scribed by Lombardi, E.B.; Mainwood, Alison; Osuch, K.


Book ID
123586861
Publisher
Elsevier Science
Year
2003
Tongue
English
Weight
648 KB
Volume
12
Category
Article
ISSN
0925-9635

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Substitutional cation impurities in Ξ±-Al
✍ C. ElsΓ€sser; A.G. Marinopoulos πŸ“‚ Article πŸ“… 2001 πŸ› Elsevier Science 🌐 English βš– 148 KB

The energetics of substitutional cation impurities in the bulk volume and at the ⌺7 (1 ¯012) rhombohedral twin boundary in alumina (α-Al 2 O 3 ) were studied by means of ab-initio mixed-basis pseudopotential calculations based on the local density functional theory. For fifteen different substitutio