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@ARTICLE{Grytsiuk:867530,
      author       = {Grytsiuk, Sergii and Hoffmann, M. and Hanke, J.-P. and
                      Mavropoulos, P. and Mokrousov, Y. and Bihlmayer, G. and
                      Blügel, S.},
      title        = {{A}b initio analysis of magnetic properties of the
                      prototype {B}20 chiral magnet {F}e{G}e},
      journal      = {Physical review / B},
      volume       = {100},
      number       = {21},
      issn         = {2469-9950},
      address      = {Woodbury, NY},
      publisher    = {Inst.},
      reportid     = {FZJ-2019-06153},
      pages        = {214406},
      year         = {2019},
      abstract     = {FeGe in the B20 phase is an experimentally well-studied
                      prototypical chiral magnet exhibiting helical spirals,
                      skyrmion lattices, and individual skyrmions with a robust
                      length of 70 nm. While the helical spiral ground state can
                      be verified by first-principles calculations based on
                      density functional theory, this feature size could not be
                      reproduced even approximately. To develop a coherent picture
                      of the discrepancy between experiment and theory, we
                      investigate in this work the magnetic properties of FeGe
                      from first principles using different electronic-structure
                      methods. We study atomistic as well as micromagnetic
                      parameters describing exchange and Dzyaloshinskii-Moriya
                      interactions, and discuss their subtle dependence on
                      computational, structural, and correlation parameters. In
                      particular, we quantify how these magnetic properties are
                      affected by changes of the lattice parameter, different
                      atomic arrangements, exchange and correlation effects,
                      finite Fermi-function broadening, and momentum-space
                      sampling. In addition, we use the obtained atomistic
                      parameters to determine the corresponding Curie temperature,
                      which agrees well with experiments. Our results indicate
                      that the well-known and well-accepted relation between the
                      micromagnetic parameters and the period of the helical
                      structure is not valid for FeGe. This calls for new
                      experiments exploring the relation by measuring
                      independently the spin stiffness, the spiralization, and the
                      period of the helical spin spiral},
      cin          = {IAS-1 / PGI-1 / JARA-FIT / JARA-HPC},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106 /
                      $I:(DE-82)080009_20140620$ / $I:(DE-82)080012_20140620$},
      pnm          = {142 - Controlling Spin-Based Phenomena (POF3-142) / 143 -
                      Controlling Configuration-Based Phenomena (POF3-143) /
                      Magnetic Skyrmions from first-principles
                      $(jara0161_20181101)$ / Topological transport in real
                      materials from ab initio $(jiff40_20090701)$},
      pid          = {G:(DE-HGF)POF3-142 / G:(DE-HGF)POF3-143 /
                      $G:(DE-Juel1)jara0161_20181101$ /
                      $G:(DE-Juel1)jiff40_20090701$},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000499970900006},
      doi          = {10.1103/PhysRevB.100.214406},
      url          = {https://juser.fz-juelich.de/record/867530},
}