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@ARTICLE{Mazurenko:154878,
      author       = {Mazurenko, V. V. and Kvashnin, Y. O. and Jin, Fengping and
                      De Raedt, H. A. and Lichtenstein, A. I. and Katsnelson, M.
                      I.},
      title        = {{F}irst-principles modeling of magnetic excitations in
                      {M}n$_{12}$},
      journal      = {Physical review / B},
      volume       = {89},
      number       = {21},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {FZJ-2014-04121},
      pages        = {214422},
      year         = {2014},
      abstract     = {We have developed a fully microscopic theory of magnetic
                      properties of the prototype molecular magnet Mn12. First,
                      the intramolecular magnetic properties have been studied by
                      means of first-principles density functional based methods,
                      with local correlation effects being taken into account
                      within the local density approximation plus U (LDA+U)
                      approach. Using the magnetic force theorem, we have
                      calculated the interatomic isotropic and anisotropic
                      exchange interactions and full tensors of single-ion
                      anisotropy for each Mn ion. Dzyaloshinskii-Moriya (DM)
                      interaction parameters turned out to be unusually large,
                      reflecting a low symmetry of magnetic pairs in molecules, in
                      comparison with bulk crystals. Based on these results we
                      predict a distortion of ferrimagnetic ordering due to DM
                      interactions. Further, we use an exact diagonalization
                      approach allowing one to work with as large a Hilbert space
                      dimension as 108 without any particular symmetry (the case
                      of the constructed magnetic model). Based on the
                      computational results for the excitation spectrum, we
                      propose a distinct interpretation of the experimental
                      inelastic neutron scattering spectra.},
      cin          = {JSC},
      ddc          = {530},
      cid          = {I:(DE-Juel1)JSC-20090406},
      pnm          = {411 - Computational Science and Mathematical Methods
                      (POF2-411)},
      pid          = {G:(DE-HGF)POF2-411},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000338282300005},
      doi          = {10.1103/PhysRevB.89.214422},
      url          = {https://juser.fz-juelich.de/record/154878},
}