A comparative ab initio study of bulk and surface oxygen vacancies in PbTiO3, PbZrO3 and SrTiO3 perovskites

被引：54

作者：

Zhukovskii, Yu. F. ^{[1
,2
]}

Kotomin, E. A. ^{[2
,3
]}

Piskunov, S. ^{[1
,2
,4
]}

Ellis, D. E. ^{[2
]}

机构：

[1] Inst Solid State Phys, LV-1063 Riga, Latvia

[2] Northwestern Univ, Mat Res Ctr, Evanston, IL 60208 USA

[3] Max Planck Inst Solid State Res, D-70569 Stuttgart, Germany

[4] Univ Duisburg Gesamthsch, Lehrstuhl Theoret Chem, D-45141 Essen, Germany

来源：

SOLID STATE COMMUNICATIONS | 2009年 / 149卷 / 33-34期

基金：

美国国家科学基金会;

关键词：

ABO(3) perovskites; Oxygen vacancies; Optical properties; ab initio calculations;

D O I：

10.1016/j.ssc.2009.05.023

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Using the DFT-HF hybrid LCAO approach as implemented in the CRYSTAL computer code, we have performed large supercell comparative calculations of neutral 0 vacancies (F centers) in the bulk and on the (001) surface of three cubic perovskite crystals (SrTiO3, PbTiO3, and PbZrO3). The local lattice relaxation, charge redistribution, and positions of defect energy levels within the band gap are compared. It is shown that the difference in the chemical composition of host materials leads to quite different defect properties. (C) 2009 Elsevier Ltd. All rights reserved.

引用

页码：1359 / 1362

页数：4

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