First principles study of Pb vacancies in PbTiO3

被引：63

作者：

Pöykkö, S ^{[1
]}

Chadi, DJ ^{[1
]}

机构：

[1] NEC Corp Ltd, Res Inst, Princeton, NJ 08540 USA

来源：

APPLIED PHYSICS LETTERS | 2000年 / 76卷 / 04期

关键词：

D O I：

10.1063/1.125800

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

Electronic and ionic structures of lead vacancies in PbTiO3 were studied using an ab initio approach. Even though the lead vacancy is found to be an acceptor with stable charge states ranging from 2- to 4- it does not form a tightly bound defect pair with a double donor oxygen vacancy. The formation of distant and nearby lead-vacancy-oxygen-vacancy pairs is shown to be exothermic under certain growth conditions. (C) 2000 American Institute of Physics. [S0003-6951(00)03904-8].

引用

页码：499 / 501

页数：3

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