VACANCY-INDUCED 2X2 RECONSTRUCTION OF THE SI-TERMINATED 3C SIC(111) SURFACE - AB-INITIO CALCULATIONS OF THE ATOMIC AND ELECTRONIC-STRUCTURE

被引：15

作者：

WENZIEN, B

KACKELL, P

BECHSTEDT, F

机构：

[1] Institut für Festkörpertheorie und Theoretische Optik, Friedrich-Schiller-Universität Jena, D-07743 Jena

来源：

SURFACE SCIENCE | 1995年 / 331卷

关键词：

DENSITY FUNCTIONAL CALCULATIONS; LOW INDEX SINGLE CRYSTAL SURFACES; SILICON CARBIDE; SURFACE ELECTRONIC PHENOMENA; SURFACE RELAXATION AND RECONSTRUCTION; SURFACE THERMODYNAMICS;

D O I：

10.1016/0039-6028(95)00287-1

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：

The Si-rich SiC(111) surface is studied within the ab initio density-functional theory using the local-density approximation, norm-conserving, non-local, fully separable pseudopotentials, and a Car-Paninello-like approach to optimize the total energy with respect to the electronic and ionic degrees of freedom. The polar surface is simulated by symmetrized repeated slabs. We find local minima in the total energy for the relaxed 1X1 surface and a 2X2 vacancy-buckling structure. The resulting geometries and electronic properties are discussed.

引用

页码：1105 / 1109

页数：5

共 25 条

[1] ALKALI ADSORPTION ON GAAS(110) - ATOMIC-STRUCTURE, ELECTRONIC STATES AND SURFACE DIPOLES [J].