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

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Abstract:

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:

Key Engineering Materials (Volume 485)

Pages:

23-26

DOI:

https://doi.org/10.4028/www.scientific.net/KEM.485.23

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Online since:

July 2011

Authors:

Atsushi Honda, Shin'ichi Higai, Takafumi Okamoto, Noriyuki Inoue, Yasuhiro Motoyoshi, Nobuyuki Wada, Hiroshi Takagi

Keywords:

BaTiO3, Dopant, EXAFS, First-Principle Calculations, MLCC, Oxygen Vacancy

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© 2011 Trans Tech Publications Ltd. All Rights Reserved

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