Semiempirical approach for calculating surface stress: Application to As/Si„001...231
نویسندگان
چکیده
A semiempirical approach for calculating the bulk and surface stress is developed and presented in this work. It is based on the tight-binding method with Chadi’s total energy model. A strained system is treated as a perturbation of an unstrained system; the corresponding stress can be calculated by the resolvent Green function method. This approach is applied to an arsenic terminated Si(001)231 surface. @S0163-1829~99!06931-3#
منابع مشابه
Stress relief from reconstructions on SbÕSi„001..
The structures and stress of the Sb/Si~001! surface have been studied by a semiempirical tight-binding Green’s function method. The Sb/Si(001)231 surface is found to be under a tensile stress of 1.0 eV/(131 cell! along the dimer bond and a compressive stress of 21.1 eV/(131 cell! along the dimer row. Calculations of the surface stress for Sb/Si~001! (234), (235), and (236) reconstruction, which...
متن کاملInterplay of stress, structure, and stoichiometry in Ge-covered Si(001).
By calculating the evolution of surface energies and surface stress tensors of Ge-covered Si(001) with increasing Ge coverage, we derive the most probable Ge stoichiometry in the subsurface regions beyond 1 monolayer coverage. We compare the calculated surface reconstruction and surface stress at the thermodynamic and kinetic limits to experiment to provide a quantitative understanding of the r...
متن کاملStress relief from missing dimers on Bi/Si(001)
Based on first principles calculations, we studied the structural properties of group V elements P, As, Sb and Bi on the Si(001) surface. For one monolayer of the group V atoms on the Si(001) substrate, stress and stress anisotropy scaled almost linearly with atomic size, implying that the obvious source of surface stress was atomic size effect. We found that stress relief was responsible for t...
متن کاملUHV high-resolution electron microscopy and chemical analysis of room-temperature Au deposition on Si„001...-231
Investigations of Au on Si~001! have suggested that room-temperature deposition of Au on a clean Si surface results in an interfacial reaction and the formation of a gold-silicide. However, these investigations typically lack direct information about the surface morphology or the exact structure at the interface. Utilizing the capabilities of a surface chemical analysis system attached to a Hit...
متن کاملMg adsorption on Si„001... surface from first principles
First-principles calculations using density functional theory based on norm-conserving pseudopotentials have been performed to investigate the Mg adsorption on the Si~001! surface for 1/4, 1/2, and 1 monolayer ~ML! coverages. For both 1/4 and 1/2 ML coverages it has been found that the most favorable site for the Mg adsorption is the cave site between two dimer rows consistent with the recent e...
متن کامل