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@ARTICLE{Szen:910503,
      author       = {Sözen, Halil İbrahim and Mendive Tapia, Eduardo and
                      Hickel, Tilmann and Neugebauer, Jörg},
      title        = {{A}b initio investigations of point and complex defect
                      structures in {B}2-{F}e{A}l},
      journal      = {Physical review materials},
      volume       = {6},
      number       = {2},
      issn         = {2475-9953},
      address      = {College Park, MD},
      publisher    = {APS},
      reportid     = {FZJ-2022-03886},
      pages        = {023603},
      year         = {2022},
      abstract     = {We study single-site and two-site defect structures in
                      B2-type Fe-Al alloys by means of density functional theory
                      supercell calculations. The defect formation energies are
                      calculated as functions of the chemical potential, which are
                      used to obtain the dependence of the defect concentrations
                      on Al content at different temperatures. We also examine the
                      converging behavior of the formation energies with respect
                      to the supercell size to study the corresponding limit of
                      dilute defects. The effect of magnetism is investigated by
                      considering nonmagnetic, ferromagnetic, and paramagnetic
                      states, calculations for the latter showing that the
                      magnitude of the local magnetic moments strongly impacts the
                      defect formation energies. The methodological studies are
                      used to provide explanations for the wide spread of defect
                      formation energies reported by experiments and other
                      theoretical investigations. Based on these insights, the
                      stability of the B2-FeAl structure as a function of Al
                      concentration is obtained and discussed.},
      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:000766666300004},
      doi          = {10.1103/PhysRevMaterials.6.023603},
      url          = {https://juser.fz-juelich.de/record/910503},
}