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@ARTICLE{Zhang:911190,
      author       = {Zhang, Feng and Zhang, Jiale and Jing, Hongmei and Li,
                      Zhipeng and Wang, Dawei and Jia, Chun-Lin},
      title        = {{C}orrelations between polarization and structural
                      information of supertetragonal {P}b{T}i{O} 3},
      journal      = {Physical review / B},
      volume       = {105},
      number       = {2},
      issn         = {1098-0121},
      address      = {Woodbury, NY},
      publisher    = {Inst.},
      reportid     = {FZJ-2022-04502},
      pages        = {024106},
      year         = {2022},
      abstract     = {The huge axial ratio of supertetragonal perovskites can
                      induce large polarization due to the coupling between the
                      unit cell and ion displacements, which often results in
                      higher Curie temperature or better ferroelectric properties.
                      With the progress of vertical strain engineering,
                      experimentally available supertetragonal PbTiO3 raises much
                      interest in the relation between its intrinsic polarization
                      and structural characteristics, such as the axial ratio and
                      ion displacements that can be obtained with a
                      high-resolution (scanning) transmission electron microscope
                      nowadays. However, the interpretation and use of such
                      obtained structural information are not without peril. Here,
                      employing first-principles calculations, we report on the
                      relationship between the polarization and the structural
                      information for supertetragonal PbTiO3. Our investigation
                      shows that, unlike normal PbTiO3, the strong sublinear
                      correlation raises the difficulty to quantitatively estimate
                      the spontaneous polarization for the axial ratio larger than
                      1.15. In addition, the relative displacement between cations
                      (i.e., Pb and Ti) proves to be an unsuitable structural
                      parameter to determine the spontaneous polarization,
                      emphasizing the importance of obtaining the positions of
                      anions, albeit presumably more difficult, along with
                      cations.},
      cin          = {ER-C-1},
      ddc          = {530},
      cid          = {I:(DE-Juel1)ER-C-1-20170209},
      pnm          = {5351 - Platform for Correlative, In Situ and Operando
                      Characterization (POF4-535)},
      pid          = {G:(DE-HGF)POF4-5351},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000752561400004},
      doi          = {10.1103/PhysRevB.105.024106},
      url          = {https://juser.fz-juelich.de/record/911190},
}