Ab initio study of structural and electronic properties of SrTiO3 (001) oxygen-vacancy surfaces

被引：27

作者：

Cai, MQ ^{[1
]}

Zhang, YJ

Yang, GW

Yin, Z

Zhang, MS

Hu, WY

Wang, YG

机构：

[1] Zhongshan Univ, Res Sch Phys Sci & Engn, State Key Lab Optoelect Mat & Technol, Guangzhou 510275, Peoples R China

[2] Hunan Univ, Dept Appl Phys, Changsha 410082, Peoples R China

[3] Jilin Normal Univ, Inst Solid State Phys, Siping 136000, Jilin, Peoples R China

[4] Nanjing Univ, Natl Lab Solid State Microstruct, Nanjing 210093, Peoples R China

[5] Nanjing Univ, Dept Phys, Nanjing 210093, Peoples R China

来源：

JOURNAL OF CHEMICAL PHYSICS | 2006年 / 124卷 / 17期

基金：

中国国家自然科学基金;

关键词：

D O I：

10.1063/1.2189225

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：

First-principles calculations are employed to study the surface relaxation and electronic structure of the fully relaxed SrTiO3 (001) oxygen-vacancy surfaces with both Sr and Ti terminations. In contrast to the perfect surface, the larger surface rumples and smaller interlayer distances have been found. Some in-gap Ti 3d states at about -1.13 eV below the Fermi level were observed in the Ti-terminated surface caused by oxygen vacancies. For the Sr-terminated oxygen-vacancy surface, some in-gap Ti 3d states move into the bulk midgap region to become partially occupied. These theoretical results are in agreement with the experimental data.

引用

页数：7

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