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@ARTICLE{Garlatti:902636,
      author       = {Garlatti, Elena and Chiesa, Alessandro and Bonfà, Pietro
                      and Macaluso, Emilio and Onuorah, Ifeanyi J. and Parmar,
                      Vijay S. and Ding, You-Song and Zheng, Yan-Zhen and
                      Giansiracusa, Marcus J. and Reta, Daniel and Pavarini, Eva
                      and Guidi, Tatiana and Mills, David P. and Chilton, Nicholas
                      F. and Winpenny, Richard E. P. and Santini, Paolo and
                      Carretta, Stefano},
      title        = {{A} {C}ost-{E}ffective {S}emi-{A}b {I}nitio {A}pproach to
                      {M}odel {R}elaxation in {R}are-{E}arth {S}ingle-{M}olecule
                      {M}agnets},
      journal      = {The journal of physical chemistry letters},
      volume       = {12},
      number       = {36},
      issn         = {1948-7185},
      address      = {Washington, DC},
      publisher    = {ACS},
      reportid     = {FZJ-2021-04431},
      pages        = {8826 - 8832},
      year         = {2021},
      abstract     = {We discuss a cost-effective approach to understand magnetic
                      relaxation in the new generation of rare-earth
                      single-molecule magnets. It combines ab initio calculations
                      of the crystal field parameters, of the magneto-elastic
                      coupling with local modes, and of the phonon density of
                      states with fitting of only three microscopic parameters.
                      Although much less demanding than a fully ab initio
                      approach, the method gives important physical insights into
                      the origin of the observed relaxation. By applying it to
                      high-anisotropy compounds with very different relaxation, we
                      demonstrate the power of the approach and pinpoint
                      ingredients for improving the performance of single-molecule
                      magnets.},
      cin          = {IAS-3},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IAS-3-20090406},
      pnm          = {5215 - Towards Quantum and Neuromorphic Computing
                      Functionalities (POF4-521)},
      pid          = {G:(DE-HGF)POF4-5215},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {34491740},
      UT           = {WOS:000697334300017},
      doi          = {10.1021/acs.jpclett.1c02367},
      url          = {https://juser.fz-juelich.de/record/902636},
}