First-principles study of structural stability and elastic property of pre-perovskite PbTiO3

doi:10.1088/1674-1056/21/1/016201

Abstract The structural stability and the elastic properties of a novel structure of lead titanate, which is named pre-perovskite PbTiO₃ (PP-PTO) and is constructed with TiO₆ octahedral columns arranged in a one-dimensional manner, are investigated by using first-principles calculations. PP-PTO is energetically unstable compared with conventional perovskite phases, however it is mechanically stable. The equilibrium transition pressures for changing from pre-perovskite to cubic and tetragonal phases are -0.5 GPa and -1.4 GPa, respectively, with first-order characteristics. Further, the differences in elastic properties between pre-perovskite and conventional perovskite phases are discussed for the covalent bonding network, which shows a highly anisotropic character in PP-PTO. This study provides a crucial insight into the structural stabilities of PP-PTO and conventional perovskite.

Keywords: elastic properties phase transition density-functional theory PbTiO₃

Received: 03 April 2011
Revised: 17 August 2011
Accepted manuscript online:

PACS:	62.20.D-	(Elasticity)
	64.60.My	(Metastable phases)
	77.80.B-	(Phase transitions and Curie point)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 51002135).

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Liu Yong(刘涌), Ni Li-Hong(倪利红), Ren Zhao-Hui(任召辉), Xu Gang(徐刚), Li Xiang(李翔), Song Chen-Lu(宋晨路), and Han Gao-Rong(韩高荣) First-principles study of structural stability and elastic property of pre-perovskite PbTiO₃ 2012 Chin. Phys. B 21 016201

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First-principles study of structural stability and elastic property of pre-perovskite PbTiO3

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First-principles study of structural stability and elastic property of pre-perovskite PbTiO₃