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@ARTICLE{Liu:860281,
      author       = {Liu, J. and Jin, Lei and Jiang, Z. and Liu, L. and Himanen,
                      L. and Wei, Jing and Zhang, N. and Wang, D. and Jia, C.-L.},
      title        = {{U}nderstanding doped perovskite ferroelectrics with
                      defective dipole model},
      journal      = {The journal of chemical physics},
      volume       = {149},
      number       = {24},
      issn         = {1089-7690},
      address      = {Melville, NY},
      publisher    = {American Institute of Physics},
      reportid     = {FZJ-2019-01056},
      pages        = {244122 -},
      year         = {2018},
      abstract     = {While doping is widely used for tuning physical properties
                      of perovskites in experiments, it remains a challenge to
                      exactly know how doping achieves the desired effects. Here,
                      we propose an empirical and computationally tractable model
                      to understand the effects of doping with Fe-doped BaTiO3 as
                      an example. This model assumes that the lattice sites
                      occupied by a Fe ion and its nearest six neighbors lose
                      their ability to polarize, giving rise to a small cluster of
                      defective dipoles. Employing this model in Monte Carlo
                      simulations, many important features such as reduced
                      polarization and the convergence of phase transition
                      temperatures, which have been observed experimentally in
                      acceptor doped systems, are successfully obtained. Based on
                      microscopic information of dipole configurations, we provide
                      insights into the driving forces behind doping effects and
                      propose that active dipoles, which exist in proximity to the
                      defective dipoles, can account for experimentally observed
                      phenomena. Close attention to these dipoles is necessary to
                      understand and predict doping effects},
      cin          = {ER-C-1},
      ddc          = {530},
      cid          = {I:(DE-Juel1)ER-C-1-20170209},
      pnm          = {143 - Controlling Configuration-Based Phenomena (POF3-143)},
      pid          = {G:(DE-HGF)POF3-143},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:30599744},
      UT           = {WOS:000454626000026},
      doi          = {10.1063/1.5051703},
      url          = {https://juser.fz-juelich.de/record/860281},
}