Alkaline-earth and Rare-earth Elements and Oxygen Vacancy in BaTiO3: Analyses by First-principles Calculations and EXAFS

被引：2

作者：

Honda, Atsushi ^{[1
]}

Higai, Shin'ichi ^{[1
]}

Okamoto, Takafumi ^{[1
]}

Inoue, Noriyuki ^{[1
]}

Motoyoshi, Yasuhiro ^{[1
]}

Wada, Nobuyuki ^{[1
]}

Takagi, Hiroshi ^{[1
]}

机构：

[1] Murata Mfg, Kyoto 6178555, Japan

来源：

ELECTROCERAMICS IN JAPAN XIV | 2011年 / 485卷

关键词：

BaTiO3; MLCC; first-principles calculation; dopant; oxygen vacancy; EXAFS; MICROSTRUCTURE;

D O I：

10.4028/www.scientific.net/KEM.485.23

中图分类号：

TQ174 [陶瓷工业]; TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

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.

引用

页码：23 / 26

页数：4

共 10 条

[1] Dc-electrical degradation of the BT-based material for multilayer ceramic capacitor with Ni internal electrode: Impedance analysis and microstructure [J].