Surface relaxation of the (110) face of rutile SnO2

被引：62

作者：

Rantala, TT

Rantala, TS

Lantto, V ^{[1
]}

机构：

[1] Univ Oulu, Dept Phys Sci, FIN-90570 Oulu, Finland

[2] Univ Oulu, Microelect Lab, FIN-90570 Oulu, Finland

[3] Univ Oulu, Phys Mat Lab, FIN-90570 Oulu, Finland

来源：

SURFACE SCIENCE | 1999年 / 420卷 / 01期

基金：

芬兰科学院;

关键词：

density functional calculations; semiconducting surfaces; single crystal surfaces; surface relaxation and reconstruction; tin oxides;

D O I：

10.1016/S0039-6028(98)00833-4

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：

Surface relaxation of the stoichiometric and reduced SnO2 (110) surfaces is studied with first-principles calculations. Calculations are carried out with two different self-consistent ab initio LDA methods, which lead to similar results. The most prominent feature in the relaxation is that the surface layer oxygens of the reduced surface move outwards about 0.4 Angstrom with respect to the surface tin atoms. The stoichiometric (oxidized) surface is stabilized by the "bridging" oxygen atoms, and therefore, relaxes less. The valence band density-of-states is similar at both surfaces, except that removing bridging oxygens leaves behind electrons that occupy gap states formed at the reduced tin atoms. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：103 / 109

页数：7

共 19 条

[1]

BATES JP, 1997, SURF SCI, V385, P286

[2] OXYGEN VACANCIES AND DEFECT ELECTRONIC STATES ON THE SNO2(110)-1X1 SURFACE [J].