The mechanism for the 3 x 3 distortion of Sn/Ge(111)

被引：45

作者：

de Gironcoli, S

Scandolo, S

Ballabio, G

Santoro, G

Tosatti, E

机构：

[1] SISSA, Int Sch Adv Studies, I-34014 Trieste, Italy

[2] INFM, I-34014 Trieste, Italy

[3] Int Ctr Theoret Phys, I-34014 Trieste, Italy

来源：

SURFACE SCIENCE | 2000年 / 454卷 / 01期

关键词：

germanium; semiconducting surfaces; tin;

D O I：

10.1016/S0039-6028(00)00066-2

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：

We show that two distinct 3 x 3 ground states - one non-magnetic, metallic and distorted; the other magnetic, semi-metallic (or insulating) and undistorted - compete in alpha-phase adsorbates on semiconductor (111) surfaces. In Sn/Ge(lll), local (spin) density approximation( LSDA) and GGA calculations indicate, in agreement with experiment, that the distorted metallic ground state prevails. The reason for the stability of this state is analysed, and traced to a sort of bond density wave, specifically a modulation of the antibonding state filling between the adatom and a Ge-Ge bond directly underneath. (C) 2000 Elsevier Science B.V. All rights reserved.

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页码：172 / 177

页数：6

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