Paper Title:
First-Principles Calculations of Structural Changes Induced by Oxygen Vacancies in Tetragonal Phase BaTiO3
| Periodical | Key Engineering Materials (Volume 485) |
|---|---|
| Main Theme | Electroceramics in Japan XIV |
| Edited by | Chazono Hirokazu, Fujihara Shinobu, Katayama Keiichi, Masumoto Hiroshi, Mizoguchi Teruyasu, Osada Minoru, Shinozaki Kazuo and Takeda Hiroaki |
| Pages | 19-22 |
| DOI | 10.4028/www.scientific.net/KEM.485.19 |
| Citation | Yoshiki Iwazaki et al., 2011, Key Engineering Materials, 485, 19 |
| Online since | July, 2011 |
| Authors | Yoshiki Iwazaki, Tatsuo Sakashita, Toshimasa Suzuki, Youichi Mizuno, Shinji Tsuneyuki |
| Keywords | BaTiO3, Defect, First-Principle Calculations, Oxygen Vacancy, Perovskite, Tetragonality |
| Price | US$ 28,- |
View full size
Abstract
Structural changes induced by oxygen vacancies in tetragonal phase BaTiO3 are studied with first principles calculations within density functional theory. In our calculations, the incorporation of oxygen vacancies greatly decreases c/a ratio of the tetragonal phase BaTiO3, and a phase transition from tetragonal to cubic phase occurs when the incorporation of the oxygen vacancies reaches about 4%. Our results also shows that the generation of the oxygen vacancies slightly increases the volume of BaTiO3, and the increases are typically less than 0.5% even in heavily reduced conditions.
