A simple theoretical approach to grain boundaries in silicon
A simple theoretical approach to grain boundaries in silicon
复制标题
硅晶界的简单理论方法
DOI：
10.1088/0022-3719/21/15/001
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发表时间：
1988
期刊：
影响因子：
--
通讯作者：
A. Sutton
中科院分区：
文献类型：
--
作者：
A. Paxton;A. Sutton
Si 晶界的原子和电子结构问题在具有自洽电荷中性条件的紧束缚近似中得到解决。作者在实空间中使用同步递归来计算原子间力并松弛 Sigma =3(112) 和 Sigma =5(130) 晶界的重建。说明了缺陷处过度配位和配位不足的后果，并将松弛原子结构与最近的晶格成像和电子衍射实验进行了比较。
The question of atomic and electronic structure of grain boundaries in Si is addressed within the tight-binding approximation with a self-consistent charge neutrality condition. The authors use simultaneous recursion in real space to calculate inter-atomic forces and relax reconstructions of Sigma =3(112) and Sigma =5(130) grain boundaries. Consequences of over- and under-coordination at defects are illustrated, and relaxed atomic structures are compared with recent lattice imaging and electron diffraction experiments.