The effect of oxygen vacancies on the electronic structures, magnetic properties and the stability of SrTiO3(001) surface

被引：9

作者：

Li, Yan-Li ^{[1
]}

Zhang, Dian-Na ^{[1
]}

Qu, Shao-Bo ^{[2
]}

Yang, Ming ^{[3
]}

Feng, Yuan-Ping ^{[3
]}

机构：

[1] Wuhan Univ Technol, Sch Sci, Dept Phys, Wuhan 430070, Peoples R China

[2] Huazhong Univ Sci & Technol, Sch Phys, Wuhan 430074, Peoples R China

[3] Natl Univ Singapore, Dept Phys, Singapore 117551, Singapore

来源：

SURFACE SCIENCE | 2015年 / 641卷

基金：

中国国家自然科学基金;

关键词：

Density functional theory; Surface; Vacancy; Electronic structures; SCANNING-TUNNELING-MICROSCOPY; RECONSTRUCTIONS; 1ST-PRINCIPLES; TEMPERATURE;

D O I：

10.1016/j.susc.2015.04.020

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 use density functional theory to investigate the effect of oxygen vacancies on the electronic structures, the magnetic properties and the stability of the SrTiO3(001) surface. Our calculation results reveal that the stabilities of the proposed eleven surface models vary with the change of Sr and O chemical potential. Thereinto, for the TiO2-terminated vacancy SrTiO3(001) slab, the vacancy of O atoms occurs more easily in model (k) (the corresponding structure is depicted). As for the magnetic property, the ferromagnetic, ferrimagnetic and paramagnetic states all exhibit in the eleven SrTiO3(001) models. Furthermore, the SrTiO3(001) slabs show metal, half-metal and semiconductor properties in different models, which are affected by the positions of oxygen vacancies. (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：37 / 50

页数：14

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