FIRST-PRINCIPLES FINITE-TEMPERATURE CHARACTERIZATION OF DYNAMICS OF THE SI(111)-7X7

被引：28

作者：

STICH, I

TERAKURA, K

LARSON, BE

机构：

[1] NATL INST ADV INTERSISCIPLINARY RES,JRCAT,TSUKUBA,IBARAKI 305,JAPAN

[2] THINKING MACHINES CORP,CAMBRIDGE,MA 02142

来源：

PHYSICAL REVIEW LETTERS | 1995年 / 74卷 / 22期

关键词：

D O I：

10.1103/PhysRevLett.74.4491

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We present the first fully ab initio molecular dynamics study of dynamical properties of the Takayanagi reconstructed Si(111)- 7×7 surface. The simulation reproduces well the experimentally determined features of the phonon spectra and clarifies their nature and origin. Correlations are found between these dynamical properties and elements of the static local electronic structure. In particular the frequencies of the surface modes and mean-square displacements of surface atoms show a variation over the unit cell which correlates with the subtle differences in the amount of charge in the dangling bonds and associated local structural relaxations. © 1995 The American Physical Society.

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页码：4491 / 4494

页数：4

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