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Atomic and electronic structure of diamond (111) surfaces: III. Electronic structure of the clean and hydrogen-covered three-dangling-bond surfaces

✍ Scribed by G. Kern; J. Hafner; G. Kresse


Book ID
117217487
Publisher
Elsevier Science
Year
1997
Tongue
English
Weight
837 KB
Volume
384
Category
Article
ISSN
0039-6028

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Diamond (111) and (100) surface: ab init
✍ A. Scholze; W.G. Schmidt; P. KΓ€ckell; F. Bechstedt πŸ“‚ Article πŸ“… 1996 πŸ› Elsevier Science 🌐 English βš– 407 KB

Within the framework of density-functional theory in local-density approximation (DFT-LDA) we perform first-principles calculations for the atomic and electronic structure of diamond surfaces. The electron-ion interaction is described by a soft non-local carbon pseudopotential. For the C(100) surfac