Ab initio calculations of the BaTiO3 (100) and (110) surfaces

被引：48

作者：

Eglitis, R. I. ^{[1
]}

Borstel, G.

Heifets, E.

Piskunov, S.

Kotomin, E.

机构：

[1] Univ Osnabruck, Fachbereich Phys, D-49069 Osnabruck, Germany

[2] CALTECH, Pasadena, CA 91125 USA

[3] Max Planck Inst Festkorperforsch, D-70569 Stuttgart, Germany

来源：

JOURNAL OF ELECTROCERAMICS | 2006年 / 16卷 / 04期

关键词：

ab initio calculations; BaTiO3; surface relaxation; surface energies; B3PW method;

D O I：

10.1007/s10832-006-9866-4

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 present and discuss the results of calculations of BaTiO3 (100) surface relaxation and surface rumpling with two different terminations (BaO and TiO2) and BaTiO3 (110) surface relaxation with three different terminations (Ba, TiO and O). These are based on a hybrid B3PW exchange-correlation technique. The O-terminated A-type BaTiO3 (110) surface has a surface energy close to that for the (100), which indicates that both (110) and (100) BaTiO3 surfaces can exist simultaneously in perovskite ceramics.

引用

页码：289 / 292

页数：4

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