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@ARTICLE{Sims:836738,
      author       = {Sims, Hunter and Pavarini, Eva and Koch, Erik},
      title        = {{T}hermally assisted ordering in {M}ott insulators},
      journal      = {Physical review / B},
      volume       = {96},
      issn         = {0163-1829},
      address      = {Woodbury, NY},
      publisher    = {Inst.},
      reportid     = {FZJ-2017-05797},
      pages        = {054107},
      year         = {2017},
      abstract     = {Landau theory describes phase transitions as the
                      competition between energy and entropy: The ordered phase
                      has lower energy, while the disordered phase has larger
                      entropy. When heating the system, ordering is reduced
                      entropically until it vanishes at the critical temperature.
                      This picture implicitly assumes that the energy difference
                      between the ordered and disordered phases does not change
                      with temperature. We show that for orbital ordering in the
                      Mott insulator KCuF3, this assumption fails qualitatively:
                      entropy plays a negligible role, while thermal expansion
                      energetically stabilizes the orbitally ordered phase to such
                      an extent that no phase transition is observed. To
                      understand this strong dependence on the lattice constant,
                      we need to take into account the Born-Mayer repulsion
                      between the ions. It is the latter, and not the Jahn-Teller
                      elastic energy, which determines the magnitude of the
                      distortion. This effect will be seen in all materials where
                      the distortion expected from the Jahn-Teller mechanism is so
                      large that the ions would touch. Our mechanism explains not
                      only the absence of a phase transition in KCuF3, but even
                      suggests the possibility of an inverted transition in
                      closed-shell systems, where the ordered phase emerges only
                      at high temperatures.},
      cin          = {GRS / IAS-3 / JSC / JARA-HPC},
      ddc          = {530},
      cid          = {I:(DE-Juel1)GRS-20100316 / I:(DE-Juel1)IAS-3-20090406 /
                      I:(DE-Juel1)JSC-20090406 / $I:(DE-82)080012_20140620$},
      pnm          = {511 - Computational Science and Mathematical Methods
                      (POF3-511) / 144 - Controlling Collective States (POF3-144)
                      / Multiplet effects in strongly correlated materials
                      $(jiff41_20091101)$ / Order-disorder transitions in strongly
                      correlated systems $(jiff46_20101101)$ / Multiplet effects
                      in strongly correlated materials $(jara0050_20130501)$},
      pid          = {G:(DE-HGF)POF3-511 / G:(DE-HGF)POF3-144 /
                      $G:(DE-Juel1)jiff41_20091101$ /
                      $G:(DE-Juel1)jiff46_20101101$ /
                      $G:(DE-Juel1)jara0050_20130501$},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000407096800001},
      doi          = {10.1103/PhysRevB.96.054107},
      url          = {https://juser.fz-juelich.de/record/836738},
}