LARGE-SCALE AB-INITIO STUDY OF THE BINDING AND DIFFUSION OF A GE ADATOM ON THE SI(100) SURFACE

被引：50

作者：

MILMAN, V ^{[1
]}

JESSON, DE ^{[1
]}

PENNYCOOK, SJ ^{[1
]}

PAYNE, MC ^{[1
]}

LEE, MH ^{[1
]}

STICH, I ^{[1
]}

机构：

[1] UNIV CAMBRIDGE,DEPT PHYS,CAMBRIDGE CB3 3HE,ENGLAND

来源：

PHYSICAL REVIEW B | 1994年 / 50卷 / 04期

关键词：

D O I：

10.1103/PhysRevB.50.2663

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We identify the binding sites for adsorption of a single Ge atom on the Si(100) surface using ab initio total-energy calculations. The theoretical diffusion barriers are in excellent agreement with experimental estimates. Using a large supercell we resolve the controversy regarding the binding geometry and migration path for the adatom, and investigate its influence on the buckling of Si dimers. We find that the adatom induces a buckling defect that is frequently observed using scanning tunneling microscopy, indicating that the study of a single adatom may be experimentally accessible.

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页码：2663 / 2666

页数：4

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