ABINITIO THEORY OF THE SI(111)-(7X7) SURFACE RECONSTRUCTION - A CHALLENGE FOR MASSIVELY PARALLEL COMPUTATION

被引：330

作者：

BROMMER, KD

NEEDELS, M

LARSON, BE

JOANNOPOULOS, JD

机构：

[1] AT&T BELL LABS,MURRAY HILL,NJ 07974

[2] THINKING MACHINES,CAMBRIDGE,MA 02139

来源：

PHYSICAL REVIEW LETTERS | 1992年 / 68卷 / 09期

关键词：

D O I：

10.1103/PhysRevLett.68.1355

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

An ab initio investigation of the Si(111)-(7 x 7) surface reconstruction is undertaken using the state of the art in massively parallel computation. Calculations of the total energy of an approximately 700 effective-atom supercell are performed to determine (1) the fully relaxed atomic geometry, (2) the scanning tunneling microscope images as a function of bias voltage, and (3) the energy difference between the (7 x 7) and the (2 x 1) reconstructions. The (7 x 7) reconstruction is found to be energetically favorable to the (2 x 1) surface by 60 meV per (1 x 1) unit cell.

引用

页码：1355 / 1358

页数：4

共 22 条

[1] NONLOCAL PSEUDOPOTENTIALS IN MOLECULAR-DYNAMIC DENSITY-FUNCTIONAL THEORY - APPLICATION TO SIO2 [J].