Ab Initio Calculations of the Si(001) Surface Reconstructions using Density Functional Theory

International Workshops and Tutorials on Electron Devices and Materials Pub Date : 2006-07-01 DOI:10.1109/SIBEDM.2006.230306

C. Zinchenko, N. Shwartz, Z. Yanovitskaja, Y. Morokov

引用次数: 1

Abstract

Calculations of the Si(001) surface reconstructions were carried out using the model based on the density functional theory. Comparison of energy characteristic of surfaces with various reconstructions was done. The reconstruction c(4times2) was demonstrated to be the most energy favorable. Parameters of buckling dimers, that are the elements of this reconstruction, were determined

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用密度泛函理论从头计算Si(001)表面重构

利用基于密度泛函理论的模型进行了Si(001)表面重构的计算。比较了不同重构曲面的能量特性。重构c(4times2)被证明是最有利的能量。确定了屈曲二聚体的参数，这是重构的要素

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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International Workshops and Tutorials on Electron Devices and Materials

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