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@ARTICLE{Carbone:1037124,
      author       = {Carbone, Johanna and Bihlmayer, Gustav and Blügel, Stefan},
      title        = {{M}agnetic anisotropy of 4f atoms on a {WS}e2 monolayer: a
                      {DFT} + {U} study},
      journal      = {npj computational materials},
      volume       = {11},
      number       = {1},
      issn         = {2057-3960},
      address      = {London},
      publisher    = {Nature Publ. Group},
      reportid     = {FZJ-2025-00471},
      pages        = {12},
      year         = {2025},
      abstract     = {Inspired by recent advancements in the field of single-atom
                      magnets, particularly those involving rare-earth (RE)
                      elements, we present a theoretical exploration employing
                      DFT+U calculations to investigate the magnetic properties of
                      selected 4f atoms, specifically Eu, Gd, and Ho, on a
                      monolayer of the transition-metal dichalcogenide WSe2 in the
                      1H-phase. This study comparatively examines RE with diverse
                      4f orbital fillings and valence chemistry, aiming to
                      understand how different coverage densities atop WSe2 affect
                      magnetocrystalline anisotropy. We observe that RE lacking 5d
                      occupation exhibit larger magnetic anisotropy energies at
                      high densities, while those with outer 5d electrons show
                      larger anisotropies in dilute configurations. Additionally,
                      even half-filled 4f shell atoms with small orbital magnetic
                      moments can generate substantial energy barriers for
                      magnetization rotation due to prominent orbital
                      hybridizations with WSe2. Open 4f shell atoms further
                      enhance anisotropy barriers through spin-orbit coupling
                      effects. These aspects are crucial for realizing stable
                      magnetic information units experimentally.},
      cin          = {PGI-1},
      ddc          = {004},
      cid          = {I:(DE-Juel1)PGI-1-20110106},
      pnm          = {5211 - Topological Matter (POF4-521) / SFB 1238 C01 -
                      Strukturinversionsasymmetrische Materie und
                      Spin-Orbit-Phänomene mittels ab initio (C01) (319898210)},
      pid          = {G:(DE-HGF)POF4-5211 / G:(GEPRIS)319898210},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:001394553000002},
      doi          = {10.1038/s41524-024-01502-4},
      url          = {https://juser.fz-juelich.de/record/1037124},
}