Alkaline-Earth and Rare-Earth Elements and Oxygen Vacancy in BaTiO3: Analyses by First-Principles Calculations and EXAFS

Abstract:

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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.

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Periodical:

Edited by:

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

Pages:

23-26

DOI:

10.4028/www.scientific.net/KEM.485.23

Citation:

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

Online since:

July 2011

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$35.00

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