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@ARTICLE{Stephanovich:1016803,
      author       = {Stephanovich, Vladimir A. and Rodenbücher, Christian and
                      Pilch, Michal and Szade, Jacek and Molak, Andrzej and
                      Bihlmayer, Gustav and Szot, Krzysztof},
      title        = {{S}elf-{P}olarization in {P}b{T}i{O}3 {C}rystals {I}nduced
                      by {C}hemical {I}nhomogeneity in the {S}urface {L}ayer},
      journal      = {Crystals},
      volume       = {13},
      number       = {8},
      issn         = {2073-4352},
      address      = {Basel},
      publisher    = {MDPI},
      reportid     = {FZJ-2023-03787},
      pages        = {1155 -},
      year         = {2023},
      abstract     = {We study the so-called self-polarization phenomenon in
                      single, electroded PbTiO3 crystals. In this case, near the
                      electrodes, surface layers are formed with a chemically
                      modified perovskite structure. This generates a built-in
                      electric polarization, which cannot be switched permanently
                      by an external electric field. While the initial samples,
                      having two such surface layers with opposite directions of
                      built-in polarization, exhibit ordinary symmetric hysteresis
                      loops, the “asymmetric” samples, with one of these
                      surface layers removed, show asymmetric hysteresis loops. To
                      describe our experimental findings, we combine two kinds of
                      models: one is phenomenological, utilizing the above general
                      features; and the other is ab initio, taking into account
                      the actual atomic structure at the bulk
                      ferroelectric–surface layer–electrode interface. Namely,
                      the ab initio calculations show that the electric
                      polarization within the surface layer occurs due to the
                      shifts of the relaxed Ti ions with respect to the oxygen ion
                      octahedra on the PbO-terminated surface. We ascribe the
                      self-polarization effect to the occurrence of the built-in
                      electric field resulting from the formation of Pb-O planes
                      within the surface layer.},
      cin          = {PGI-1 / IAS-1 / IEK-14},
      ddc          = {540},
      cid          = {I:(DE-Juel1)PGI-1-20110106 / I:(DE-Juel1)IAS-1-20090406 /
                      I:(DE-Juel1)IEK-14-20191129},
      pnm          = {5211 - Topological Matter (POF4-521) / SFB 917 A04 - Lokale
                      Beschränkung von schaltenden Filamenten in
                      Übergangsmetalloxiden unter elektrischen, chemi-schen,
                      mechanischen und thermischen Gradienten (A04) (202246226) /
                      1231 - Electrochemistry for Hydrogen (POF4-123)},
      pid          = {G:(DE-HGF)POF4-5211 / G:(GEPRIS)202246226 /
                      G:(DE-HGF)POF4-1231},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:001056169100001},
      doi          = {10.3390/cryst13081155},
      url          = {https://juser.fz-juelich.de/record/1016803},
}