Alkaline-Earth and Rare-Earth Elements and Oxygen Vacancy in BaTiO3: Analyses by First-Principles Calculations and EXAFS
We performed first-principles calculations to examine the interaction among rare-earth (RE), alkaline-earth (AE) elements and oxygen vacancy (VO) in BaTiO3, in order to clarify the combined effects of VO trapping by two different elements. It was found that there is a synergistic effect of VO trapping by RE at Ba site and AE at Ti site, so that the co-doping is effective to improve insulating reliability of BaTiO3. We also verified that the local atomic structures around dopants obtained by calculations well agree with that obtained experimentally by extended X-ray absorption fine structure (EXAFS) analyses. The present work is the first one to clarify the structural environment around dopants including VO by both theoretical and experimental approaches.
Chazono Hirokazu, Fujihara Shinobu, Katayama Keiichi, Masumoto Hiroshi, Mizoguchi Teruyasu, Osada Minoru, Shinozaki Kazuo and Takeda Hiroaki
A. Honda et al., "Alkaline-Earth and Rare-Earth Elements and Oxygen Vacancy in BaTiO3: Analyses by First-Principles Calculations and EXAFS", Key Engineering Materials, Vol. 485, pp. 23-26, 2011