A NOVEL SURFACE RECONSTRUCTION - SUBSURFACE INTERSTITIALS STABILIZE SI(113)3X2

被引：36

作者：

DABROWSKI, J

MUSSIG, HJ

WOLFF, G

机构：

[1] Institut für Halbleiterphysik, D-15204 Frankfurt (Oder)

来源：

SURFACE SCIENCE | 1995年 / 331卷

关键词：

DENSITY FUNCTIONAL CALCULATIONS; LOW INDEX SINGLE CRYSTAL SURFACES; SCANNING TUNNELING MICROSCOPY; SILICON; SURFACE ENERGY; SURFACE RELAXATION AND RECONSTRUCTION;

D O I：

10.1016/0039-6028(95)00168-9

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：

Si(113) is of potential technological interest because it is thermally stable and appears to be a promising substrate for heteroepitaxy. However, existing models of its atomic structure do not agree with experimental findings. We present a new model of Si(113) which is based on a novel idea of a subsurface self-interstitial. Guided by STM measurements and ab-initio calculations we find a structure which is stable, reproduces STM images, and allows for the observed transitions between 3 x 2 and 3 x 1 phases. Moreover, we show that a careful energy optimization of atomic positions is needed for a reliable interpretation of STM images.

引用

页码：1022 / 1027

页数：6

共 23 条

[1] PSEUDOPOTENTIALS THAT WORK - FROM H TO PU [J].