First principles study of Pb vacancies in PbTiO3

被引：0
|
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：
暂无
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
收藏
页码：499 / 501
页数：3
相关论文
共 50 条
  • [1] First-principles study of piezoelectricity in PbTiO3
    Saghi-Szabo, G
    Cohen, RE
    Krakauer, H
    [J]. PHYSICAL REVIEW LETTERS, 1998, 80 (19) : 4321 - 4324
  • [2] First-Principles Study of the Optical Properties of PbTiO3
    Salehi, H.
    [J]. CHINESE JOURNAL OF PHYSICS, 2010, 48 (06) : 829 - 843
  • [3] First-principles study of piezoelectricity in tetragonal PbTiO3
    Saghi-Szabo, G
    Cohen, RE
    Krakauer, H
    [J]. FERROELECTRICS, 1998, 206 (1-4) : 1 - 10
  • [4] First-principles study of the optical properties of PbTiO3
    S. M. Hosseini
    T. Movlarooy
    A. Kompany
    [J]. The European Physical Journal B - Condensed Matter and Complex Systems, 2005, 46 : 463 - 469
  • [5] First-principles study of the optical properties of PbTiO3
    Hosseini, SM
    Movlarooy, T
    Kompany, A
    [J]. EUROPEAN PHYSICAL JOURNAL B, 2005, 46 (04): : 463 - 469
  • [6] First-principles study of the (001) surface of cubic PbTiO3
    Zhang, Jian-Min
    Pang, Qing
    Xu, Ke-Wei
    Ji, Vincent
    [J]. SURFACE AND INTERFACE ANALYSIS, 2008, 40 (10) : 1382 - 1387
  • [7] First-principles study on ferroelectricity at PbTiO3 surface steps
    Shimada, T.
    Tomoda, S.
    Kitamura, T.
    [J]. JOURNAL OF PHYSICS-CONDENSED MATTER, 2010, 22 (35)
  • [8] First-principles study of the negative thermal expansion of PbTiO3
    Jiao, Yue-Chao
    Li, Meng
    Qu, Bo-Yang
    Wu, Ming-Yi
    Zhang, Niu
    Guo, Peng
    Wang, Jian-Jun
    [J]. COMPUTATIONAL MATERIALS SCIENCE, 2016, 124 : 92 - 97
  • [9] First-principles study on negative thermal expansion of PbTiO3
    Wang, Fangfang
    Xie, Ying
    Chen, Jun
    Fu, Honggang
    Xing, Xianran
    [J]. APPLIED PHYSICS LETTERS, 2013, 103 (22)
  • [10] First-principles study of elastic properties in perovskite PbTiO3
    Liu, Yong
    Xu, Gang
    Song, Chenlu
    Ren, Zhaohui
    Han, Gaorong
    Zheng, Yao
    [J]. MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 2008, 472 (1-2): : 269 - 272
12345