Modeling of the β-SiC(001)(3x2) surface reconstruction

被引：5
|
作者：
Shevlin, SA [1 ]
Fisher, AJ [1 ]
机构：
[1] UCL, Dept Phys & Astron, London WC1E 6BT, England
来源：
APPLIED SURFACE SCIENCE | 2000年 / 162卷
基金：
英国工程与自然科学研究理事会;
关键词：
silicon carbide (001) surface; local density functional theory; surface reconstruction;
D O I：
10.1016/S0169-4332(00)00176-8
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 calculate the total energies, geometries and electronic structure for two competing models of the silicon-rich (3 x 2) reconstruction of the P-SiC(001) surface. In order to compare the energies, some value of the chemical potential of silicon atoms must be assumed. For most reasonable assumptions, we find that the Yan-Semond (YS) model is favoured. This model also gives a highest occupied surface state whose dispersion characteristics match photoemission experiments. (C) 2000 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：94 / 99
页数：6
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