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

Shi Yu Liu; Qing Sheng Shao; Da Shu Yu; Yue Kai Lü; De Jun Li; Yong Li; Mao Sheng Cao

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

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

Shi Yu Liu^*
, Qing Sheng Shao
, Da Shu Yu
, Yue Kai Lü
, De Jun Li
, Yong Li
, Mao Sheng Cao

^*Corresponding author for this work

School of Material Science and Engineering

Research output: Contribution to journal › Article › peer-review

10 Citations (Scopus)

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 _xO₃or 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.

Original language	English
Article number	017702
Journal	Chinese Physics B
Volume	22
Issue number	1
DOIs	https://doi.org/10.1088/1674-1056/22/1/017702
Publication status	Published - Jan 2013

Keywords

PZT
density functional theory
phase transition

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10.1088/1674-1056/22/1/017702

Cite this

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title = "First-principles study on the geometric and electronic structures and phase transition of PbZr1-xTixO3 solid solutions",

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-xTi xO3or 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 PbZr 1-xTixO3 with the increasing content of Ti.",

keywords = "PZT, density functional theory, phase transition",

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doi = "10.1088/1674-1056/22/1/017702",

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T1 - First-principles study on the geometric and electronic structures and phase transition of PbZr1-xTixO3 solid solutions

AU - Liu, Shi Yu

AU - Shao, Qing Sheng

AU - Yu, Da Shu

AU - Lü, Yue Kai

AU - Li, De Jun

AU - Li, Yong

AU - Cao, Mao Sheng

PY - 2013/1

Y1 - 2013/1

N2 - 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-xTi xO3or 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 PbZr 1-xTixO3 with the increasing content of Ti.

AB - 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-xTi xO3or 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 PbZr 1-xTixO3 with the increasing content of Ti.

KW - PZT

KW - density functional theory

KW - phase transition

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DO - 10.1088/1674-1056/22/1/017702

M3 - Article

AN - SCOPUS:84873328107

SN - 1674-1056

VL - 22

JO - Chinese Physics B

JF - Chinese Physics B

IS - 1

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ER -

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

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Keywords

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