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Ab Initio Calculations of Intrinsic Defects in Rutile TiO2

✍ Scribed by Jun He; Susan B. Sinnott


Book ID
109256067
Publisher
John Wiley and Sons
Year
2005
Tongue
English
Weight
954 KB
Volume
88
Category
Article
ISSN
0002-7820

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Ab initio calculations about intrinsic p
✍ C.S. Becquart; C. Domain πŸ“‚ Article πŸ“… 2007 πŸ› Elsevier Science 🌐 English βš– 160 KB

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