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

doi:10.1088/1674-1056/22/1/017702

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 (PbZr_1-xTi_xO₃ or PZT) as a function of Ti content for the whole range of 0 ≤ x_Ti≤ 1. It can be found that, with the increase of the Ti content, the PbZr_1-xTi_xO₃ 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 PbZr_1-xTi_xO₃ with the increasing content of Ti.

Keywords: PZT phase transition density functional theory

Received: 28 May 2012
Revised: 26 June 2012
Accepted manuscript online:

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

Fund: 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).

Corresponding Authors: Liu Shi-Yu, Cao Mao-Sheng
E-mail: buaasyliu@gmail.com; caomaosheng@bit.edu.cn

Cite this article:

Liu Shi-Yu (刘士余), Shao Qing-Sheng (邵庆生), Yu Da-Shu (余大书), Lü Yue-Kai (吕跃凯), Li De-Jun (李德军), Li Yong (李雍), Cao Mao-Sheng (曹茂盛) First-principles study on the geometric and electronic structures andphase transition of PbZr_1-xTi_xO₃ solid solutions 2013 Chin. Phys. B 22 017702

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

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First-principles study on the geometric and electronic structures andphase transition of PbZr_1-xTi_xO₃ solid solutions