Deformation of the Interatomic Bonds in the Upper Layers of the Ge, 7 x 7, and 5 x 5 Structures

The deformation of the interatomic bonds in the upper atomic layers of the Ge(111) surface with c(2 x 8), 7 x 7, and 5 x 5 structures is studied using ab initio calculations. The calculations are performed in terms of the density functional theory for both the relaxed and elastically compressed Ge(1...

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Bibliographic Details
Published in:Journal of experimental and theoretical physics 2021-07, Vol.133 (1), p.44
Main Authors: Dolbak, A. E, Zhachuk, R. A
Format: Article
Language:English
Subjects:
Bonds
Density functionals
Specific gravity
Online Access:Get full text
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Summary:The deformation of the interatomic bonds in the upper atomic layers of the Ge(111) surface with c(2 x 8), 7 x 7, and 5 x 5 structures is studied using ab initio calculations. The calculations are performed in terms of the density functional theory for both the relaxed and elastically compressed Ge(111) surfaces. Bond tension deformation is shown to occur in the upper layer of the Ge(111) surface with the 7 x 7 and 5 x 5 structures up to 4% lattice compression. The bond deformation on the 5 x 5 surface is higher than that on the 7 x 7 surface, which is caused by higher average deformation of dimers in the 5 x 5 structure. Our results can be used to correctly interpret the experimental data obtained during the wetting layer formation in the course of Ge/Si(111) growth.
ISSN:1063-7761
DOI:10.1134/S106377612106011X