Relaxations of TiO2- and SrO-terminated SrTiO3 (001) surfaces

被引：59

作者：

Li, ZQ ^{[1
]}

Zhu, JL

Wu, CQ

Tang, Z

Kawazoe, Y

机构：

[1] Tohoku Univ, Inst Mat Res, Sendai, Miyagi 9808577, Japan

[2] Tsinghua Univ, Dept Phys, Beijing 100084, Peoples R China

[3] Fudan Univ, Dept Phys, Shanghai 200433, Peoples R China

来源：

PHYSICAL REVIEW B | 1998年 / 58卷 / 12期

关键词：

D O I：

10.1103/PhysRevB.58.8075

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Surface relaxations and electronic structures of (001) surfaces of cubic SrTiO3 have been studied by first-principles total-energy calculations with the generalized-gradient approximation. Both TiO2-terminated (surface-I) and SrO-terminated (surface-II) surfaces are investigated and the atomic configurations have been fully relaxed. We show that both surfaces show a first-layer buckling, with oxygen ions being pulled out of the surface and a relaxation of the interlayer distances. [S0163-1829(93)07135-5].

引用

页码：8075 / 8078

页数：4

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