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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