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

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

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Paper Titles

Ferroelectric Polarization Properties in High-Performance Bismuth Sodium Titanate Single Crystals, p.7
Ferroelectricity of SrTiO₃ Thin Films Prepared by Dynamic-Aurora Pulsed Laser Deposition, p.11
The Effect of Oxygen Vacancies on the Dielectric Responses of BaTiO₃ Based Ceramics in the Ultra-Wide Frequency Range, p.15
First-Principles Calculations of Structural Changes Induced by Oxygen Vacancies in Tetragonal Phase BaTiO₃, p.19
Alkaline-Earth and Rare-Earth Elements and Oxygen Vacancy in BaTiO₃: Analyses by First-Principles Calculations and EXAFS, p.23
Molten Salt Synthesis of the Barium Strontium Titanate Ba_1-XSr_XTiO₃ with KOH-KNO₃, p.27
Relaxor Characteristics of BaTiO₃-Bi(Mg_1/2Ti_1/2)O₃ Ceramics, p.31
Preparation and Dielectric Properties of Dense Barium Titanate Nanoparticle Accumulations by Electrophoresis Deposition Method, p.35
Preparation of Potassium Niobate–Barium Titanate Ceramics Using Well-Dispersed Nanoparticles and their Dielectric Properties, p.39

Home > Key Engineering Materials > Electroceramics in Japan XIV > Alkaline-Earth and Rare-Earth Elements and Oxygen...

Paper Title:

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

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	23-26
DOI	10.4028/www.scientific.net/KEM.485.23
Citation	Atsushi Honda et al., 2011, Key Engineering Materials, 485, 23
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
Price	US$ 28,-

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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 (V_O) in BaTiO₃, in order to clarify the combined effects of V_O trapping by two different elements. It was found that there is a synergistic effect of V_O 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 V_O by both theoretical and experimental approaches.