(2 × 1) reconstructed Si(001) surface: Self-consistent calculations of dimer models
(2 × 1) reconstructed Si(001) surface: Self-consistent calculations of dimer models
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(2 × 1) 重建的 Si(001) 表面：二聚体模型的自洽计算
DOI：
10.1103/physrevb.21.4592
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发表时间：
1980
影响因子：
3.7
通讯作者：
D. Chadi
中科院分区：
文献类型：
--
作者：
J. Ihm;M. Cohen;D. Chadi
使用自洽赝势方法研究了 (2 \ifmmode\times\else\texttimes\fi{} 1) 重建的 Si(001) 表面的电子结构。该计算基于 Chadi 最近提出的使用紧密结合方法的不对称二聚体模型。目前的计算证实，不对称二聚体模型产生的半导体表面与实验一致。计算了态密度，与实验结果相符。对表面态的电荷分布和能量分散的研究使我们能够确定各个表面态的特征。通过对对称和不对称二聚体的总能量进行比较计算，我们得出结论，由于交换相关能量的贡献，后者更稳定。
The electronic structure of the (2 \ifmmode\times\else\texttimes\fi{} 1) reconstructed Si(001) surface is studied using the self-consistent pseudopotential method. The calculation is based on the asymmetric-dimer model recently proposed by Chadi using the tight-binding method. The present calculation confirms that the asymmetric-dimer model results in a semiconducting surface in agreement with experiment. The density of states is calculated, and it compares favorably with experiment. A study of the charge distributions and the energy dispersions of surface states allows us to determine the character of individual surface states. By doing comparative calculations of the total energy of the symmetric and asymmetric dimers, we conclude that the latter is more stable because of exchange-correlation energy contributions.