| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 10713990 | Physica B: Condensed Matter | 2012 | 5 Pages |
Abstract
The structural and electronic properties of fully relaxed CaTiO3 oxygen-vacancies (0Â 0Â 1) surface with CaO and TiO2 terminations are investigated by first-principles plane waves ultrasoft pseudopotential method based on local density approximation. The present results show that the direction and the magnitudes of the atomic relaxations for oxygen-vacancies surface are different from that of the perfect surface. Compared with the TiO2-terminated oxygen-vacancy surface, the CaO-terminated oxygen-vacancy surface are likely to be observed in oxygen environment conditions. Much different from the perfect surface, the oxygen-vacancy surface becomes metallic caused by some states in the conduction band are lowered and pulled down in the band-gap region.
Related Topics
Physical Sciences and Engineering
Physics and Astronomy
Condensed Matter Physics
Authors
Hanying Wang, Guozhang Wang, Xiumei Wei, Jie Cui,