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

The structural stability and the elastic properties of a novel structure of lead titanate,which is named preperovskite 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 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.     

Strain-induced ferroelectric phase transitions in incipient ferroelectric rutile TiO2

Uniaxial strain induced ferroelectric phase transitions in rutile TiO₂ are investigated by first-principles calculations. The calculated results show that the in-plane tensile strain induces rutile TiO₂, paraelectric phase with P_4-2/mnm (D_4h) space group, to a ferroelectric phase with P_m (C_s) space group,driven by the softening behaviour of the E_u1 mode. In addition, the out-of-plane tensile strain, vertical to the ab plane, leads to a ferroelectric phase with P_42nm (C_4v) space group, driven by the softening behaviour of the A_2u mode. The critical tensile strains are 3.7% in-plane and 4.0% out-of-plane, respectively. In addition, the in-plane compression strain, which has the same structure variation as out-of-plane tensile strain due to Poisson effect, leads the paraelectric rutile TiO₂ to a paraelectric phase with P_nnm (D_2h) space group driven by the softening behaviour of the B_1g mode. These results indicate that the sequence ferroelectric (or paraelectric) phase depends on the strain applied. The origin of ferroelectric stabilization in rutile TiO₂ is also discussed briefly in terms of strain induced Born effective charge transfer.     

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

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.