First-principles study of CaTiO3 oxygen-vacancies (0 0 1) surface |
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| Authors: | Hanying Wang Guozhang Wang Xiumei Wei Jie Cui |
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| Institution: | 1. Energy Engineering Department, Yulin University, Yulin 719000, Shaanxi, PR China;2. College of Physics and Information Technology, Shannxi Normal University, Xi''an 710062, Shaanxi, PR China;3. School of Materials Science and Engineering, Xi''an University of Technology, Xi''an 710048, Shaanxi, PR China |
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| Abstract: | The structural and electronic properties of fully relaxed CaTiO3 oxygen-vacancies (0 0 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. |
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| Keywords: | First-principles Oxygen-vacancy surface Surface relaxation Surface electronic structure |
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