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
收藏
页码：499 / 501
页数：3
相关论文
共 50 条
  • [31] First-principles study of high-field piezoelectricity in tetragonal PbTiO3
    Roy, Anindya
    Stengel, Massimiliano
    Vanderbilt, David
    PHYSICAL REVIEW B, 2010, 81 (01)
  • [32] Dielectric permittivity of ultrathin PbTiO3 nanowires from first principles
    Pilania, G.
    Ramprasad, R.
    JOURNAL OF MATERIALS SCIENCE, 2012, 47 (21) : 7580 - 7586
  • [33] Dielectric permittivity of ultrathin PbTiO3 nanowires from first principles
    G. Pilania
    R. Ramprasad
    Journal of Materials Science, 2012, 47 : 7580 - 7586
  • [34] Phonon frequencies of tetragonally strained PbTiO3 from first principles
    Marton, Pavel
    Hlinka, Jiri
    PHASE TRANSITIONS, 2013, 86 (2-3) : 200 - 205
  • [35] First-Principles Study of Polarization Behavior in BaTiO3/PbTiO3 Ferroelectric Superlattices
    Zhu ZhenYe
    Bai Jing
    Lu Fei
    Wang Qian
    DIANCHI ADVANCED MATERIALS FORUM 2013, 2014, 833 : 3 - +
  • [36] First-principles Study on the Electronic and Bonding Properties of PbTiO3 (110) Polar Terminations
    Zhang Guoxu
    Yu Haitao
    Xie Ying
    CHEMICAL RESEARCH IN CHINESE UNIVERSITIES, 2015, 31 (05) : 825 - 829
  • [37] First-principles study on the electronic and bonding properties of PbTiO3 (110) polar terminations
    Guoxu Zhang
    Haitao Yu
    Ying Xie
    Chemical Research in Chinese Universities, 2015, 31 : 825 - 829
  • [38] First-Principles Study of Structure and Optical Properties of Perovskite PbTiO3 under Pressure
    Qin, Zhuolin
    Wen, Zhiqin
    Wang, Mingze
    Li, Zhen
    Zou, Zhengguang
    INTEGRATED FERROELECTRICS, 2022, 230 (01) : 210 - 224
  • [39] First-principles study of charged steps on 180° domain walls in ferroelectric PbTiO3
    Jiang, Y. X.
    Wang, Y. J.
    Chen, D.
    Zhu, Y. L.
    Ma, X. L.
    JOURNAL OF APPLIED PHYSICS, 2017, 122 (05)
  • [40] First-Principles Study of Atomic Structure and Subsurface Dipoles of PbTiO3 (001) Surfaces
    Ni Lihong
    Liu Yong
    Xu Gang
    Song Chenlu
    Han Gaorong
    RARE METAL MATERIALS AND ENGINEERING, 2010, 39 : 149 - 153
12345