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 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.
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机译：Researchers from Xiamen University Report Findings in Metals Research Effects of Transition Elements On the Structural, Elastic Properties and Relative Phase Stability of L1(2) Gamma ‘-co3nb From First-principles Calculations
机译：利用扫描穿隧显微镜探讨在硒化铟上未氧化表面和氧化表面之介面接合处的电子特性 =Scanning Tunneling Microscope study of InSe Surface Electronic Properties at the Fresh/Oxided Interface Junction
机译：High-resolution structural studies of ultra-thin magnetic, transition metal overlayers and two-dimensional transition metal oxides using synchrotron radiation
