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@ARTICLE{Carbone:1018433,
      author       = {Carbone, Johanna P. and Bouaziz, Juba and Bihlmayer, Gustav
                      and Blügel, Stefan},
      title        = {{M}agnetic properties of 4 f adatoms on graphene: {D}ensity
                      functional theory investigations},
      journal      = {Physical review / B},
      volume       = {108},
      number       = {17},
      issn         = {2469-9950},
      address      = {Woodbury, NY},
      publisher    = {Inst.},
      reportid     = {FZJ-2023-04808},
      pages        = {174431},
      year         = {2023},
      abstract     = {Rare-earth atoms on top of 2D materials represent an
                      interesting platform with the prospect of tailoring the
                      magnetic anisotropy for practical applications. Here, we
                      investigate the ground state and magnetic properties of
                      selected 4f atoms deposited on a graphene substrate in the
                      framework of the DFT+U approach. The inherent strong
                      spin-orbit interaction in conjunction with crystal field
                      effects acting on the localized 4f shells results in a
                      substantial magnetic anisotropy energy (tens of meVs), whose
                      angular dependence is dictated by the C6v symmetry of the
                      graphene substrate. We obtain the crystal-field parameters
                      and investigate spin-flip events via quantum tunneling of
                      magnetization in the view of achieving a protected
                      quantum-spin behavior. Remarkably, the large spin and
                      orbital moments of the open 4f shells (Dy, Ho, and Tm)
                      generate a strong magnetoelastic coupling which provides
                      more flexibility to control the magnetic state via the
                      application of external strain.},
      cin          = {PGI-1 / IAS-1},
      ddc          = {530},
      cid          = {I:(DE-Juel1)PGI-1-20110106 / I:(DE-Juel1)IAS-1-20090406},
      pnm          = {5211 - Topological Matter (POF4-521) / SFB 1238 C01 -
                      Strukturinversionsasymmetrische Materie und
                      Spin-Orbit-Phänomene mittels ab initio (C01) (319898210) /
                      DFG project 436553941 - Spin-Wechselwirkung
                      funktionalisiertes Graphen für resistiv-magnetische
                      Speicher (436553941)},
      pid          = {G:(DE-HGF)POF4-5211 / G:(GEPRIS)319898210 /
                      G:(GEPRIS)436553941},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:001111834500004},
      doi          = {10.1103/PhysRevB.108.174431},
      url          = {https://juser.fz-juelich.de/record/1018433},
}