| 학회 | 한국재료학회 |
| 학술대회 | 2008년 가을 (11/07 ~ 11/07, 차세대융합기술연구원) |
| 권호 | 14권 2호 |
| 발표분야 | 반도체재료 |
| 제목 | Oxygen divacancies and clustering in perovskite materials PbTiO3 and BaTiO3 |
| 초록 | Recently, perovskite oxides materials have been extensively studied because of their technical importance and the fundamental interest in the physics of their phase transitions. Physical and chemical properties of these materials can be strongly modified with the introduction of various kinds of defects. Among them, oxygen vacancy has been well known as a fundamental defect in perovskite oxides, which give critical impact on physical properties, especially on transport properties. In our previous reports, the oxygen vacancies in SrTiO3 have been found to be interacted to each other along Ti-Vac direction and lead to the oxygen vacancy clustering along [001] direction [1]. This behavior may be extended for other perovskite materials. In this study, we used the first principles calculation to study oxygen vacancies in other ferroelectric materials including PbTiO3 and BaTiO3. The electron localization has been seen in these structures with certain configurations of oxygen divacancy for both two materials, in which the electron localization appears prominently in PbTiO3 which has high ferroelectricity. The orbital symmetry plays the important role for the localization of electron. By this study, the oxygen vacancy clustering is also suggested in these materials [1] D. D. Cuong et al., Phys. Rev. Lett. 98, 115503 (2007). |
| 저자 | DO DUC CUONG1, LEE JAICHAN2 |
| 소속 | 1Department of Material Sciences and Engineering - Sungkyunwan Univ., 2Suwon 440-746 |
| 키워드 | Perovskite oxides; oxygen vacancy; first principles |
