ABINITIO TOTAL-ENERGY CALCULATIONS FOR EXTREMELY LARGE SYSTEMS - APPLICATION TO THE TAKAYANAGI RECONSTRUCTION OF SI(111)

被引：251

作者：

STICH, I ^{[1
]}

PAYNE, MC ^{[1
]}

KINGSMITH, RD ^{[1
]}

LIN, JS ^{[1
]}

CLARKE, LJ ^{[1
]}

机构：

[1] UNIV EDINBURGH,EDINBURGH PARALLEL COMP CTR,EDINBURGH EH9 3JZ,MIDLOTHIAN,SCOTLAND

来源：

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

关键词：

D O I：

10.1103/PhysRevLett.68.1351

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We have implemented a set of total-energy pseudopotential codes on a parallel computer which allows calculations to be performed for system containing many hundreds of atoms in the unit cell. Using these codes we have calculated the total energies and structures of the 3 x 3, 5 x 5, and 7 x 7 Takayanagi reconstructions of the (111) surface of silicon. We find that the 7 x 7 structure minimizes the surface energy and observe structural trends across the series which can be correlated with the degree of charge transfer between the dangling bonds on the adatoms and rest atoms.

引用

页码：1351 / 1354

页数：4

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