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Ab initio study of the one-monolayer Sb/Si(001) interface
Date
2003-06-10
Author
Cakmak, M
Shaltaf, R
Srivastava, GP
Ellialtıoğlu, Süleyman Şinasi
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Ab initio calculations, based on norm-conserving pseudopotentials and density functional theory, have been performed to investigate the displacive Sb adsorption on the Si(0 0 1) surface with the (2 x 1) reconstruction. For the one-monolayer coverage of Sb, even though the formation of a pure Sb-Sb dimer is energetically more favorable than the interdiffusion of Sb into any of the second and third substrate layers, we found further that this interdiffusion will relieve the tensile stress along the dimer bond leading to an increasing isotropy in surface stress indicating that displacive adsorption might still be an intermediate step towards surface roughness.
Subject Keywords
Materials Chemistry
,
Surfaces, Coatings and Films
,
Surfaces and Interfaces
,
Condensed Matter Physics
URI
https://hdl.handle.net/11511/56503
Journal
SURFACE SCIENCE
DOI
https://doi.org/10.1016/s0039-6028(03)00454-0
Collections
Graduate School of Natural and Applied Sciences, Article
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M. Cakmak, R. Shaltaf, G. Srivastava, and S. Ş. Ellialtıoğlu, “Ab initio study of the one-monolayer Sb/Si(001) interface,”
SURFACE SCIENCE
, pp. 661–665, 2003, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/56503.