AB-INITIO STUDY OF STRUCTURE AND DYNAMICS OF THE SI(100) SURFACE

被引：83
|
作者：
SHKREBTII, AI
DEFELICE, R
BERTONI, CM
DELSOLE, R
机构：
[1] INST SEMICOND PHYS,KIEV 252028,UKRAINE
[2] UNIV MODENA,IST NAZL FIS MAT,DIPARTIMENTO FIS,UNITA MODENA,I-41100 MODENA,ITALY
来源：
PHYSICAL REVIEW B | 1995年 / 51卷 / 16期
关键词：
D O I：
10.1103/PhysRevB.51.11201
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
We present a full application of the finite-temperature ab initio molecular dynamics to the Si(100) surface. A clear dynamical picture of the system has been obtained: coexistence of different reconstructions, their temperature stability, surface vibrations and phase transitions. The c(4×2) structure, with its alternate buckled surface dimers, explains the basic Si(100) properties, but it does not completely account for the fine details of the experimental results. The room temperature Si(100) structure corresponds to a mixture of the c(4×2) and p(2×2) geometries together with instantaneous symmetriclike twisted dimers configurations. © 1995 The American Physical Society.
引用
收藏
页码：11201 / 11204
页数：4
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