A computer simulation study of defects in PbTiO3 crystals

被引：9
|
作者：
Man, ZY [1 ]
Feng, XQ [1 ]
机构：
[1] Chinese Acad Sci, Shanghai Inst Ceram, State Key Lab High Performance Ceram & Superfine, Shanghai 200050, Peoples R China
来源：
SOLID STATE COMMUNICATIONS | 2002年 / 123卷 / 08期
基金：
中国国家自然科学基金;
关键词：
PbTiO3; crystal; computer simulation; defects;
D O I：
10.1016/S0038-1098(02)00355-1
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
Computer simulations have been performed on the defects of PbTiO3 in the ferroelectric tetragonal phase. Defect formation energies are calculated, which suggest the concentration of intrinsic atomic defects is quite low even at room temperatures. Also, PTO is found to be more resistant to oxidation than reduction. The oxygen migration energy is calculated to be 0.78 eV and oxygen ions were found to follow a slightly curved trajectory on hopping between adjacent vacancy sites. (C) 2002 Elsevier Science Ltd. All rights reserved.
引用
收藏
页码：333 / 337
页数：5
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