MODELING LARGE SURFACE RECONSTRUCTIONS ON THE CONNECTION MACHINE

被引：24

作者：

BROMMER, KD

LARSON, BE

NEEDELS, M

JOANNOPOULOS, JD

机构：

[1] LOCKHEED SANDERS,HUDSON,NH 03051

[2] THINKING MACHINES,CAMBRIDGE,MA 02142

[3] LAWRENCE LIVERMORE NATL LAB,LIVERMORE,CA 94551

来源：

JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS SHORT NOTES & REVIEW PAPERS | 1993年 / 32卷 / 3B期

关键词：

SI(111) SURFACE RECONSTRUCTION; PARALLEL COMPUTATION; DENSITY FUNCTIONAL THEORY; SCANNING TRANSMISSION MICROSCOPY; ADATOMS; DANGLING BONDS; SURFACE MODELING;

D O I：

10.1143/JJAP.32.1360

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

Using a massively parallel computer, we undertake an ab initio investigation of the Si(111)-(7 x 7) surface reconstruction. Calculation of the total energy of an approximately 700 effective atom supercell at an 8 Ry plane wave cutoff allows us to determine (1) the energy difference between the (7 x 7) and (2 x 1) reconstructions, (2) the relaxed atomic geometry, (3) the scanning tunneling microscope topographs as a function of bias voltage and (4) the occupied and unoccupied electronic states.

引用

页码：1360 / 1367

页数：8

共 34 条

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