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@ARTICLE{Bouaziz:1025385,
      author       = {Bouaziz, Juba and Patrick, Christopher E. and Staunton,
                      Julie B.},
      title        = {{C}rucial role of {F}e in determining the hard magnetic
                      properties of {N}d 2 {F}e 14 {B}},
      journal      = {Physical review / B},
      volume       = {107},
      number       = {2},
      issn         = {2469-9950},
      address      = {Woodbury, NY},
      publisher    = {Inst.},
      reportid     = {FZJ-2024-02848},
      pages        = {L020401},
      year         = {2023},
      abstract     = {Nd2Fe14B's unsurpassed, hard magnetic properties for a wide
                      range of temperatures result from a combination of a large
                      volume magnetization from Fe and a strong single-ion
                      anisotropy from Nd. Here, using finite temperature
                      first-principles calculations, we focus on the other crucial
                      roles played by the Fe atoms in maintaining the magnetic
                      order on the Nd sublattices, and hence the large magnetic
                      anisotropy, and directly generating significant uniaxial
                      anisotropy at high temperatures. We identify effective spins
                      for atomistic modeling from the material's interacting
                      electrons and quantify pairwise and higher order,
                      nonpairwise magnetic interactions among them. We find the Nd
                      spins couple most strongly to spins on sites belonging to
                      two specific Fe sublattices: 8j1 and 8j2. Moreover, the Fe
                      8j1 sublattice also provides the electronic origin of the
                      unusual, nonmonotonic temperature dependence of the
                      anisotropy of Y2Fe14B. Our work provides atomic-level
                      resolution of the properties of this fascinating magnetic
                      material.},
      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)},
      pid          = {G:(DE-HGF)POF4-5211},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000922182700004},
      doi          = {10.1103/PhysRevB.107.L020401},
      url          = {https://juser.fz-juelich.de/record/1025385},
}