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@ARTICLE{MendiveTapia:906740,
      author       = {Mendive Tapia, Eduardo and Neugebauer, Jörg and Hickel,
                      Tilmann},
      title        = {{A}b initio calculation of the magnetic {G}ibbs free energy
                      of materials using magnetically constrained supercells},
      journal      = {Physical review / B},
      volume       = {105},
      number       = {6},
      issn         = {1098-0121},
      address      = {Woodbury, NY},
      publisher    = {Inst.},
      reportid     = {FZJ-2022-01662},
      pages        = {064425},
      year         = {2022},
      abstract     = {We present a first-principles approach for the computation
                      of the magnetic Gibbs free energy of materials using
                      magnetically constrained supercell calculations. Our
                      approach is based on an adiabatic approximation of slowly
                      varying local moment orientations, the so-called
                      finite-temperature disordered local moment picture. It
                      describes magnetic phase transitions and how electronic
                      and/or magnetostructural mechanisms generate a discontinuous
                      (first-order) character. We demonstrate that the statistical
                      mechanics of the local moment orientations can be described
                      by an affordable number of supercell calculations containing
                      noncollinear magnetic configurations. The applicability of
                      our approach is illustrated by firstly studying the
                      ferromagnetic state in bcc Fe. We then investigate the
                      temperature-dependent properties of a triangular
                      antiferromagnetic state stabilizing in two antiperovskite
                      systems Mn3AN (A=Ga, Ni). Our calculations provide the
                      negative thermal expansion of these materials as well as the
                      ab initio origin of the discontinuous character of the phase
                      transitions, electronic and/or magnetostructural, in good
                      agreement with experiment.},
      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          = {5211 - Topological Matter (POF4-521)},
      pid          = {G:(DE-HGF)POF4-5211},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000761174500003},
      doi          = {10.1103/PhysRevB.105.064425},
      url          = {https://juser.fz-juelich.de/record/906740},
}