Electronic and elastic contributions in the enhanced stability of Ge(105) under compressive strain

被引：67

作者：

Migas, DB

Cereda, S

Montalenti, F

Miglio, L

机构：

[1] Univ Milan, Dipartimento Sci Mat, INFM, I-20125 Milan, Italy

[2] Univ Milan, Dipartimento Sci Mat, L NESS, I-20125 Milan, Italy

来源：

SURFACE SCIENCE | 2004年 / 556卷 / 2-3期

关键词：

surface relaxation and reconstruction; surface energy; germanium; silicon; density functional calculations; semi-empirical models and model calculations;

D O I：

10.1016/j.susc.2004.03.023

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Accurate first principles calculations reveal that a huge inward relaxation turns the originally stepped Ge(1 0 5) surface into a flat one, with surface energy equal to the Ge(0 0 1)p(2 x 2) at the bulk lattice parameter. Under in-plane compression (up to 4%) the surface energy of the (1 0 5) gets sizably lower than the (0 0 1), because of a combination of the elastic contribution provided by stretched dimers at the rebonded steps and the dangling-bond energy lowering generated by enhanced tilting of these dimers. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：121 / 128

页数：8

共 19 条

[1] STABILITIES OF SINGLE-LAYER AND BILAYER STEPS ON SI(001) SURFACES [J].