Ab initio pseudopotential calculations for electronic and geometric structure of mixed Si-Ge dimers on the Si(001)-(1 x 2) and Si(001)-(2 x 4) surfaces

被引：6
|
作者：
Gay, SCA [1 ]
Srivastava, GP [1 ]
机构：
[1] Univ Exeter, Dept Phys, Exeter EX4 4QL, Devon, England
来源：
SURFACE SCIENCE | 1999年 / 433卷
基金：
英国工程与自然科学研究理事会;
关键词：
silicon surface; Si-Ge dimers; pseudopotentials;
D O I：
10.1016/S0039-6028(99)00528-2
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
We report on ab initio pseudopotential calculations for electronic and geometric structure of mixed Si-Ge dimers on the Si(001)-(1 x 2) and Si(001)-(2 x 4) surfaces. The structural parameters obtained from our calculations provide some agreement with the recently proposed structure by Chen et al. based on adjacent substitutional Si-Ge dimers buckled in opposite directions. Dimer bonding and electronic states in the silicon band gap are also studied. It is noted that the c-(2 x 4) reconstruction provides a more efficient substrate relaxation mechanism than does the simple (1 x 2) reconstruction. (C) 1999 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：909 / 914
页数：6
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