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@INPROCEEDINGS{Bihlmayer:893317,
      author       = {Bihlmayer, Gustav and Zimmermann, Bernd and Grytsiuk,
                      Sergii and Hoffmann, Markus and Blügel, Stefan},
      title        = {{D}eriving spin-models from {DFT}: {C}hallanges and
                      {L}imitations},
      reportid     = {FZJ-2021-02691},
      year         = {2020},
      abstract     = {We examine the mapping of density functional theory (DFT)
                      calculations to spin models for the determination of
                      magnetic properties on larger length scales, e.g. for chiral
                      domain walls, skyrmions, or spin-spiral ground states. While
                      careful tests, using different DFT methods and magnetic
                      sampling configurations allow getting converged results for
                      the exchange parameters [1], it is not so clear that they
                      give a reliable account of the material properties. This can
                      be due to a methodologically enforced truncation of the
                      expansion (e.g. finite sampling in real / reciprocal space)
                      or a neglect of terms in the spin model Hamiltonian. E.g.
                      for the B20 compound FeGe some properties like the period of
                      the spin-spiral in the ground state are at variance with
                      experimental findings, while others like the Curie
                      temperature agree reasonably [2]. We argue that in many
                      cases the underlying spin model is too simplified to capture
                      the full complexity embedded in the electronic structure and
                      the recent discovery of new magnetic interactions in these
                      compounds supports this view [3]. [1] B. Zimmermann et al.,
                      Phys. Rev. B 99, 214426 (2019)[2] S. Grytsiuk et al., Phys.
                      Rev. B 100, 214406 (2019)[3] S. Grytsiuk et al., Nature
                      Commun. 11, 511 (2020)},
      month         = {Aug},
      date          = {2020-08-25},
      organization  = {SPIE Optics $\&$ Phtotonics
                       Conference, Spintronics XIII, online
                       (USA), 25 Aug 2020 - 28 Aug 2020},
      subtyp        = {Invited},
      cin          = {IAS-1 / PGI-1 / JARA-FIT / JARA-HPC},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106 /
                      $I:(DE-82)080009_20140620$ / $I:(DE-82)080012_20140620$},
      pnm          = {5211 - Topological Matter (POF4-521)},
      pid          = {G:(DE-HGF)POF4-5211},
      typ          = {PUB:(DE-HGF)6},
      url          = {https://juser.fz-juelich.de/record/893317},
}