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

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

中国物理B ›› 2012, Vol. 21 ›› Issue (1): 16201-016201.doi: 10.1088/1674-1056/21/1/016201

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

倪利红¹, 任召辉¹, 徐刚¹, 李翔¹, 宋晨路¹, 韩高荣¹, 刘涌²

(1)State Key Laboratory of Silicon Materials, Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027, China; (2)State Key Laboratory of Silicon Materials, Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027, China; Angstrom Center, Institute of Inorganic and Nonmetal Materials, Zhejiang University, Hangzhou 310027, China

收稿日期:2011-04-03 修回日期:2011-08-17 出版日期:2012-01-15 发布日期:2012-01-20
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 51002135).

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

Liu Yong(刘涌)^a)b), Ni Li-Hong(倪利红)^a), Ren Zhao-Hui(任召辉)^a), Xu Gang(徐刚)^a), Li Xiang(李翔)^a), Song Chen-Lu(宋晨路)^a)†, and Han Gao-Rong(韩高荣)^a)

^a State Key Laboratory of Silicon Materials, Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027, China; ^b Angstrom Center, Institute of Inorganic and Nonmetal Materials, Zhejiang University, Hangzhou 310027, China

Received:2011-04-03 Revised:2011-08-17 Online:2012-01-15 Published:2012-01-20
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 51002135).

摘要/Abstract

摘要： 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.

关键词: elastic properties, phase transition, density-functional theory, PbTiO₃

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.

Key words: elastic properties, phase transition, density-functional theory, PbTiO₃

中图分类号: (Elasticity)

62.20.D-

64.60.My (Metastable phases) 77.80.B- (Phase transitions and Curie point)

刘涌, 倪利红, 任召辉, 徐刚, 李翔, 宋晨路, 韩高荣. First-principles study of structural stability and elastic property of pre-perovskite PbTiO₃[J]. 中国物理B, 2012, 21(1): 16201-016201.

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[J]. Chin. Phys. B, 2012, 21(1): 16201-016201.

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

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

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