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@ARTICLE{Sukhomlinov:279893,
      author       = {Sukhomlinov, Sergey and Müser, Martin},
      title        = {{C}harge-transfer potentials for ionic crystals: {C}auchy
                      violation, {LO}-{TO} splitting, and the necessity of an
                      ionic reference state},
      journal      = {The journal of chemical physics},
      volume       = {143},
      number       = {22},
      issn         = {1089-7690},
      address      = {Melville, NY},
      publisher    = {American Institute of Physics},
      reportid     = {FZJ-2015-07769},
      pages        = {224101 -},
      year         = {2015},
      abstract     = {In this work, we study how including charge transfer into
                      force fields affects the predicted elastic and vibrational
                      Γ-point properties of ionic crystals, in particular those
                      of rock salt. In both analytical and numerical calculations,
                      we find that charge transfer generally leads to a negative
                      contribution to the Cauchy pressure, PC ≡ C12 − C66,
                      where C12 and C66 are elements of the elastictensor. This
                      contribution increases in magnitude with pressure for
                      different charge-transfer approaches in agreement with
                      results obtained with density functional theory(DFT).
                      However, details of the charge-transfer models determine the
                      pressure dependence of the longitudinal optical-transverse
                      optical splitting and that for partial charges. These last
                      two quantities increase with density as long as the chemical
                      hardness depends at most weakly on the environment while
                      experiments and DFT find a decrease. In order to reflect the
                      correct trends, the charge-transfer expansion has to be made
                      around ions and the chemical (bond)hardness has to increase
                      roughly exponentially with inverse density or bond lengths.
                      Finally, the adjustable force-field parameters only turn out
                      meaningful, when the expansion is made around ions.},
      cin          = {JSC},
      ddc          = {540},
      cid          = {I:(DE-Juel1)JSC-20090406},
      pnm          = {511 - Computational Science and Mathematical Methods
                      (POF3-511)},
      pid          = {G:(DE-HGF)POF3-511},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000367194300004},
      doi          = {10.1063/1.4936575},
      url          = {https://juser.fz-juelich.de/record/279893},
}