Ab initio study of the SrTiO3, BaTiO3 and PbTiO3 (001) surfaces

被引：54

作者：

Eglitis, RI ^{[1
]}

Piskunov, S

Heifets, E

Kotomin, EA

Borstel, G

机构：

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

[2] CALTECH, Pasadena, CA 91125 USA

[3] Latvian State Univ, Inst Solid State Phys, LV-1063 Riga, Latvia

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

来源：

CERAMICS INTERNATIONAL | 2004年 / 30卷 / 07期

关键词：

SrTiO3; BaTiO3; PbTiO3; single crystal surfaces; surface relaxation; electronic structure; ab initio calculations;

D O I：

10.1016/j.ceramint.2003.12.176

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：

The results of first-principles calculations of the two possible terminations of (001) surfaces of SrTiO3 (STO), BaTiO3 (BTO) and PbTiO3 (PTO) perovskites are presented. Surface atomic structures and their electronic configurations have been calculated using ab initio density functional theory (DFT) combined with hybrid (B3PW) exchange-correlation technique. Our results are compared with previous quantum mechanical calculations and available experimental data. Surface relaxations and the electronic states near valence band gap are discussed in details for all three perovskites. (C) 2004 Elsevier Ltd and Techna Group S.r.l. All rights reserved.

引用

页码：1989 / 1992

页数：4