The structural stability and the elastic properties of a novel structure of lead titanate,which is named preperovskite PbTiO_3 (PP-PTO) and is constructed with TiO_6 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 preperovskite to cubic and tetragonal phases are 0.5 GPa and 1.4 GP...
【英文摘要】
The structural stability and the elastic properties of a novel structure of lead titanate,which is named preperovskite PbTiO_3 (PP-PTO) and is constructed with TiO_6 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 preperovskite to cubic and tetragonal phases are 0.5 GPa and 1.4 GP...
【基金】
Project supported by the National Natural Science Foundation of China(Grant No.51002135)
【更新日期】
2012-04-23
【分类号】
O482.1
【正文快照】
1.IntroductionLead titanate(PbTiO3,PTO),which undergoesa single ferroelectric transition from tetragonal phaseto cubic phase with the increase of temperature orpressure,has attracted much attention because ofits applicability to fundamental research and p
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