First-Principles Calculations of Structural Changes Induced by Oxygen Vacancies in Tetragonal Phase BaTiO3


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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.



Edited by:

Chazono Hirokazu, Fujihara Shinobu, Katayama Keiichi, Masumoto Hiroshi, Mizoguchi Teruyasu, Osada Minoru, Shinozaki Kazuo and Takeda Hiroaki






Y. Iwazaki et al., "First-Principles Calculations of Structural Changes Induced by Oxygen Vacancies in Tetragonal Phase BaTiO3", Key Engineering Materials, Vol. 485, pp. 19-22, 2011

Online since:

July 2011




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