Abstract
The deformation of the interatomic bonds in the upper atomic layers of the Ge(111) surface with c(2 × 8), 7 × 7, and 5 × 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 × 7 and 5 × 5 structures up to 4% lattice compression. The bond deformation on the 5 × 5 surface is higher than that on the 7 × 7 surface, which is caused by higher average deformation of dimers in the 5 × 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.
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ACKNOWLEDGMENTS
We are grateful to A.B. Talochkin and D.I. Rogilo for useful discussions and to the Scientific Computing Center of Novosibirsk State University for the access to the computing facilities of the cluster.
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Translated by K. Shakhlevich
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Dolbak, A.E., Zhachuk, R.A. Deformation of the Interatomic Bonds in the Upper Layers of the Ge(111) Surface with c(2 × 8), 7 × 7, and 5 × 5 Structures. J. Exp. Theor. Phys. 133, 44–48 (2021). https://doi.org/10.1134/S106377612106011X
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DOI: https://doi.org/10.1134/S106377612106011X