Chin. Phys. B ›› 2013, Vol. 22 ›› Issue (1): 17702-017702.doi: 10.1088/1674-1056/22/1/017702

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇    下一篇

First-principles study on the geometric and electronic structures andphase transition of PbZr1-xTixO3 solid solutions

刘士余a, 邵庆生a, 余大书a, 吕跃凯a, 李德军a, 李雍b, 曹茂盛b   

  1. a College of Physics and Electronic Information, Tianjin Normal University, Tianjin 300387, China;
    b College of Materials Science and Engineering, Beijing Institute of Technology, Beijing 100081, China
  • 收稿日期:2012-05-28 修回日期:2012-06-26 出版日期:2012-12-01 发布日期:2012-12-01
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 11104203, 11075116, 50972014, 51072024, and 51132002) and the Foundation of Introduction of Talent of Tianjin Normal University, China (Grant No. 5RL100).

First-principles study on the geometric and electronic structures andphase transition of PbZr1-xTixO3 solid solutions

Liu Shi-Yu (刘士余)a, Shao Qing-Sheng (邵庆生)a, Yu Da-Shu (余大书)a, Lü Yue-Kai (吕跃凯)a, Li De-Jun (李德军)a, Li Yong (李雍)b, Cao Mao-Sheng (曹茂盛)b   

  1. a College of Physics and Electronic Information, Tianjin Normal University, Tianjin 300387, China;
    b College of Materials Science and Engineering, Beijing Institute of Technology, Beijing 100081, China
  • Received:2012-05-28 Revised:2012-06-26 Online:2012-12-01 Published:2012-12-01
  • Contact: Liu Shi-Yu, Cao Mao-Sheng E-mail:buaasyliu@gmail.com; caomaosheng@bit.edu.cn
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 11104203, 11075116, 50972014, 51072024, and 51132002) and the Foundation of Introduction of Talent of Tianjin Normal University, China (Grant No. 5RL100).

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摘要： With first-principles virtual-crystal approximation calculations, we systematically investigate the geometric and electronic structures as well as the phase transition of lead zirconate titanate (PbZr1-xTixO3 or PZT) as a function of Ti content for the whole range of 0 ≤ xTi≤ 1. It can be found that, with the increase of the Ti content, the PbZr1-xTixO3 solid solutions undergo a rhombohedral-to-tetragonal phase transition, which is consistent with the experimental results. In addition, we also show the evolution in geometric and electronic structures of rhombohedral and tetragonal PbZr1-xTixO3 with the increasing content of Ti.

关键词: PZT, phase transition, density functional theory

Abstract: With first-principles virtual-crystal approximation calculations, we systematically investigate the geometric and electronic structures as well as the phase transition of lead zirconate titanate (PbZr1-xTixO3 or PZT) as a function of Ti content for the whole range of 0 ≤ xTi≤ 1. It can be found that, with the increase of the Ti content, the PbZr1-xTixO3 solid solutions undergo a rhombohedral-to-tetragonal phase transition, which is consistent with the experimental results. In addition, we also show the evolution in geometric and electronic structures of rhombohedral and tetragonal PbZr1-xTixO3 with the increasing content of Ti.

Key words: PZT, phase transition, density functional theory

中图分类号:  (PZT)

  • 77.55.hj
64.60.Ej (Studies/theory of phase transitions of specific substances) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)