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Ab Initio Calculations of the Atomic and Electronic Structure of SrZrO 3 (111) Surfaces

✍ Scribed by Eglitis, R. I.


Book ID
118155808
Publisher
Taylor and Francis Group
Year
2012
Tongue
English
Weight
157 KB
Volume
436
Category
Article
ISSN
0015-0193

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πŸ“œ SIMILAR VOLUMES


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