density functional theory;
silicon surface;
scanning tunneling microscopy;
phase transition;
D O I:
10.1016/j.cap.2005.11.012
中图分类号:
T [工业技术];
学科分类号:
08 ;
摘要:
Density functional calculations on the relative stability of c(4 x 2) and p(2 x 2) reconstructed Si(001) surfaces exposed to external electric fields and charge injection are presented. Electric fields parallel to the [0 0 1] direction or electrons inserted into surface states are found to favor the p(2 x 2) over the c(4 x 2) reconstruction. This explains recent experimental findings for Si and Ge(001). (c) 2005 Elsevier B.V. All rights reserved.