title: Ab initio study of structural and electronic properties of SrTiO3 (001) oxygen-vacancy surfaces.
abstract: First-principles calculations are employed to study the surface relaxation and electronic structure of the fully relaxed SrTiO(3) (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.
authors: State Key Laboratory of Optoelectronic Materials and Technologies, School of Physics Science and Engineering, Zhongshan University, Guangzhou 510275, People's Republic of China. caimengqui@nju.org.cn
authors: Meng-Qiu
authors: MQ
authors: Cai
authors: Yong-Jun
authors: YJ
authors: Zhang
authors: Guo-Wei
authors: GW
authors: Yang
authors: Zhen
authors: Z
authors: Yin
authors: Ming-Sheng
authors: MS
authors: Zhang
authors: Wang-Yu
authors: WY
authors: Hu
authors: Yan-Guo
authors: YG
authors: Wang