First-principles Calculations of Structural Changes Induced by Oxygen Vacancies in Tetragonal Phase BaTiO3

被引：2

作者：

Iwazaki, Yoshiki ^{[1
,2
]}

Sakashita, Tatsuo ^{[1
]}

Suzuki, Toshimasa ^{[1
]}

Mizuno, Yuuichi ^{[1
]}

Tsuneyuki, Shinji ^{[2
]}

机构：

[1] Taiyo Yuden Co Ltd, 5607-2 Nakamuroda Machi, Takasaki, Gunma 3703347, Japan

[2] Univ Tokyo, Dept Phys, Tokyo 1130033, Japan

来源：

ELECTROCERAMICS IN JAPAN XIV | 2011年 / 485卷

关键词：

Perovskite; BaTiO3; Tetragonality; oxygen vacancy; defects; first-principles calculation; NB-DOPED BATIO3; ELECTRICAL-PROPERTIES;

D O I：

10.4028/www.scientific.net/KEM.485.19

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：

Structural changes induced by oxygen vacancies in tetragonal phase BaTiO3 are studied with first principles calculations within density functional theory. In our calculations, the incorporation of oxygen vacancies greatly decreases c/a ratio of the tetragonal phase BaTiO3, and a phase transition from tetragonal to cubic phase occurs when the incorporation of the oxygen vacancies reaches about 4%. Our results also shows that the generation of the oxygen vacancies slightly increases the volume of BaTiO3, and the increases are typically less than 0.5% even in heavily reduced conditions.

引用

页码：19 / +

页数：2

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