First principles simulations of the structure, formation, and migration energies of kinks on the 90° partial dislocation in silicon

被引：46

作者：

Valladares, A

White, JA

Sutton, AP

机构：

[1] Univ Oxford, Dept Mat, Mat Modelling Lab, Oxford OX1 3PH, England

[2] Univ Cambridge, Cavendish Lab, Cambridge CB3 0HE, England

来源：

PHYSICAL REVIEW LETTERS | 1998年 / 81卷 / 22期

关键词：

D O I：

10.1103/PhysRevLett.81.4903

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The structure, formation, and migration energies of kinks on the 90 degrees partial dislocation in silicon have been studied using a first principles method and periodic boundary conditions. Of the possible types of kinks only those that reverse the sense of the reconstruction of the dislocation on either side of them are found to be stable. Values of 0.04 +/- 0.03 and 1.09 +/- 0.03 eV for the formation and migration energies of these defects have been obtained and compared to experimental values. The structure and bonding of these defects have been analyzed both in their equilibrium positions and during their migration. [S0031-9007(98)07772-2].

引用

页码：4903 / 4906

页数：4

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