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@ARTICLE{vanWell:187986,
      author       = {van Well, N. and Foyevtsova, K. and Gottlieb-Schönmeyer,
                      S. and Ritter, F. and Manna, R. S. and Wolf, B. and Meven,
                      M. and Pfleiderer, C. and Lang, M. and Assmus, W. and
                      Valentí, R. and Krellner, C.},
      title        = {{L}ow-temperature structural investigations of the
                      frustrated quantum antiferromagnets
                      ${\mathrm{{C}s}}_{2}\mathrm{{C}u}\left({\mathrm{{C}l}}_{4-x}{\mathrm{{B}r}}_{x}\right)$},
      journal      = {Physical review / B},
      volume       = {91},
      number       = {3},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {FZJ-2015-01475},
      pages        = {035124},
      year         = {2015},
      abstract     = {Powder x-ray diffraction (PXRD) and single-crystal neutron
                      scattering were used to study in detail the structural
                      properties of the Cs2Cu(Cl4−xBrx) series, good
                      realizations of layered triangular antiferromagnets.
                      Detailed temperature-dependent PXRD reveal a pronounced
                      anisotropy of the thermal expansion for the three different
                      crystal directions of the orthorhombic structure without any
                      structural phase transition down to 20 K. Remarkably, the
                      anisotropy of the thermal expansion varies for different x,
                      leading to distinct changes of the geometry of the local Cu
                      environment as a function of temperature and composition.
                      The refinement of the atomic positions confirms that for x=1
                      and 2, the Br atoms occupy distinct halogen sites in the
                      [CuX4] tetrahedra (X = Cl, Br). The precise structure data
                      are used to calculate the magnetic exchange couplings using
                      density functional methods for x=0. We observe a pronounced
                      temperature dependence of the calculated magnetic exchange
                      couplings, reflected in the strong sensitivity of the
                      magnetic exchange couplings on structural details. These
                      calculations are in good agreement with the experimentally
                      established values for Cs2CuCl4 if one takes the
                      low-temperature structure data as a starting point.},
      cin          = {JCNS (München) ; Jülich Centre for Neutron Science JCNS
                      (München) ; JCNS-FRM-II / JCNS-2 / PGI-4 / JARA-FIT},
      ddc          = {530},
      cid          = {I:(DE-Juel1)JCNS-FRM-II-20110218 /
                      I:(DE-Juel1)JCNS-2-20110106 / I:(DE-Juel1)PGI-4-20110106 /
                      $I:(DE-82)080009_20140620$},
      pnm          = {6G15 - FRM II / MLZ (POF3-6G15) / 6G4 - Jülich Centre for
                      Neutron Research (JCNS) (POF3-623)},
      pid          = {G:(DE-HGF)POF3-6G15 / G:(DE-HGF)POF3-6G4},
      experiment   = {EXP:(DE-MLZ)HEIDI-20140101},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000348725500002},
      doi          = {10.1103/PhysRevB.91.035124},
      url          = {https://juser.fz-juelich.de/record/187986},
}