First-principles calculations of energetics and electronic structure for reconstructed Si(111)-(5 x n)-Au surfaces

被引：8

作者：

Seino, K. ^{[1
]}

Bechstedt, F. ^{[1
]}

机构：

[1] Univ Jena, Inst Festkorpertheorie & Opt, D-07743 Jena, Germany

来源：

PHYSICAL REVIEW B | 2014年 / 90卷 / 16期

关键词：

D O I：

10.1103/PhysRevB.90.165407

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We report results of ab initio calculations with various exchange-correlation functionals for the Si(111) surface with a 0.6-monolayer Au decoration. Seven different variations of the recently developed Erwin-Barke-Himpsel and Abukawa-Nishigaya models are studied in detail. Atomic geometries are determined by total-energy minimizations. We find the Erwin-Barke-Himpsel model of the Si(111)-(5 x 4)-Au surface with one Si adatom per unit cell to be the most favorable structure. Seven-member rings and undercoordinated Si atoms of the Abukawa-Nishigaya model are unstable. Scanning tunneling images and band structures are calculated for the controversial geometries. For the (5 x 4) adatom geometry the resulting electronic structure agrees with the available experimental data.

引用

页数：10

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