MOLECULAR-DYNAMICS SIMULATION OF STEPPED Si(100) SURFACE

Şenay Katircioğlu (), Saed A. Salman and Şakir Erkoç ()
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Şenay Katircioğlu: Department of Physics, Middle East Technical University, 06531 Ankara, Turkey
Saed A. Salman: Department of Physics, Middle East Technical University, 06531 Ankara, Turkey
Şakir Erkoç: Department of Physics, Middle East Technical University, 06531 Ankara, Turkey

International Journal of Modern Physics C (IJMPC), 2000, vol. 11, issue 05, 999-1011

Abstract: We have investigated the relaxation of single and double layer stepped Si(100) surfaces depending on working cell size and heat treatment by MD simulation based on LJ–AT empirical potential energy function. It is found that smooth relaxation can be satisfied for both types of stepped Si(100) surfaces by continuous MD runs. The dependence of relaxation on the size of working cell is found only for single layer stepped Si(100) surface. The total potential energy calculation by MD shows that double layer Si(100) surface is more stable than the single layer stepped Si(100) surface.

Keywords: Stepped Si(100) Surface; Molecular-Dynamics Method; Lennard Jones–Axilord Teller Potential Energy Function (search for similar items in EconPapers)
Date: 2000
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DOI: 10.1142/S0129183100000833

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