Stability of Sr adatom model structures for SrTiO3(001) surface reconstructions

被引：21

作者：

Liborio, LM ^{[1
]}

Sánchez, CG ^{[1
]}

Paxton, AT ^{[1
]}

Finnis, MW ^{[1
]}

机构：

[1] Queens Univ Belfast, Sch Math & Phys, Atomist Simulat Ctr, Belfast BT7 1NN, Antrim, North Ireland

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2005年 / 17卷 / 23期

关键词：

D O I：

10.1088/0953-8984/17/23/L01

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We report results of first-principles calculations on the thermodynamic stability of different Sr adatom structures that have been proposed to explain some of the observed reconstructions of the (001) surface of strontium titanate (Kubo and Nozoye 2003 Surf Sci. 542 177). From surface free energy calculations, a phase diagram is constructed indicating the range of conditions over which each structure is most stable. These results are compared with Kubo and Nozoye's experimental observations. It is concluded that low Sr adatom coverage structures can only be explained if the surface is far from equilibrium. Intermediate coverage structures are stable only if the surface is in or very nearly in equilibrium with the strontium oxide.

引用

页码：L223 / L230

页数：8

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