% IMPORTANT: The following is UTF-8 encoded.  This means that in the presence
% of non-ASCII characters, it will not work with BibTeX 0.99 or older.
% Instead, you should use an up-to-date BibTeX implementation like “bibtex8” or
% “biber”.

@ARTICLE{Autieri:172587,
      author       = {Autieri, C. and Koch, Erik and Pavarini, Eva},
      title        = {{M}echanism of structural phase transitions in
                      {KC}r{F}$_{3}$},
      journal      = {Physical review / B},
      volume       = {89},
      number       = {15},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {FZJ-2014-06050},
      pages        = {155109},
      year         = {2014},
      abstract     = {We study the origin of the cubic to tetragonal and
                      tetragonal to monoclinic structural transitions in KCrF3,
                      and the associated change in orbital order, paying
                      particular attention to the relevance of super-exchange in
                      both phases. We show that super-exchange is not the main
                      mechanism driving these transitions. Specifically, it is not
                      strong enough to be responsible for the high-temperature
                      cubic to tetragonal transition and does not yield the type
                      of orbital order observed in the monoclinic phase. The
                      energy difference between the tetragonal and the monoclinic
                      structure is tiny, and most likely results from the
                      interplay between volume, covalency, and localization
                      effects. The transition is rather driven by Slater exchange
                      than super-exchange. Nevertheless, once the monoclinic
                      distortions are present, super-exchange helps in stabilizing
                      the low-symmetry structure. The orbital order we obtain for
                      this monoclinic phase is consistent with the magnetic
                      transition at 80 K.},
      cin          = {IAS-3},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IAS-3-20090406},
      pnm          = {422 - Spin-based and quantum information (POF2-422)},
      pid          = {G:(DE-HGF)POF2-422},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000334117500002},
      doi          = {10.1103/PhysRevB.89.155109},
      url          = {https://juser.fz-juelich.de/record/172587},
}