Theory of the Sr-induced reconstruction of the Si (001) surface
- Department of Physics, University of Texas at Austin, Austin, Texas 78712 (United States)
- Department of Radiation Physics, University of Texas MD Anderson Cancer Center, Houston, Texas 77030 (United States)
By using first-principles calculations, we theoretically investigate the surface reconstruction caused by the adsorption of Sr on the Si (001) surface. For the Sr coverage below (1/2) monolayer (ML), the system behavior is dominated by the charge transfer between Sr and silicon that results in the 'unbuckling' of Si dimers. At a higher coverage, the surface begins to 'undimerize'. At the 1 ML coverage, a geometric size constraint induces a series of reconstructions such as 3x, 5x, 7x, etc., characterized by 1x1 reconstructed patches separated by a dimer row. Calculations of the surface energy as function of coverage suggest that for 1 ML of Sr 3x, 5x, and 7x reconstructions of the surface are preferred under the Sr rich conditions, which is in good agreement with the experiment.
- OSTI ID:
- 21137272
- Journal Information:
- Journal of Applied Physics, Vol. 103, Issue 10; Other Information: DOI: 10.1063/1.2924433; (c) 2008 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-8979
- Country of Publication:
- United States
- Language:
- English
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