Ab-initio study of the polar SrTiO3(110)(1x1) surfaces

被引：15
作者：
Bottin, F
Finocchi, F
Noguera, C
机构：
[1] Univ Paris 06, Phys Solides Grp, CNRS, UMR 7588, F-75251 Paris 5, France
[2] Univ Paris 07, Phys Solides Grp, CNRS, UMR 7588, F-75251 Paris, France
来源：
SURFACE SCIENCE | 2003年 / 532卷
关键词：
semi-empirical models and model calculations; density functional calculations; surface structure; morphology; roughness; and topography; surface energy;
D O I：
10.1016/S0039-6028(03)00227-9
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：
Various (1 x 1) terminations of the SrTiO3(110) polar surface are considered and their electronic and structural properties computed through first-principles calculations. The relative stability of terminations that differ by stoichiometry is compared by taking into account the influence of the chemical environment. In contrast with the metallic stoichiometric SMO termination, the nonstoichiometric ones are insulating and their stability comparable to that of the SrTiO3 (100) surfaces. We thus argue that, among the (1 x 1) unreconstructed faces, some nonstoichiometric (11:0) orientations may be obtained in suitable O-poor environments. (C) 2003 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：468 / 471
页数：4
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