% IMPORTANT: The following is UTF-8 encoded.  This means that in the presence
% of non-ASCII characters, it will not work with BibTeX 0.99 or older.
% Instead, you should use an up-to-date BibTeX implementation like “bibtex8” or
% “biber”.

@MASTERSTHESIS{Neukirchen:1014304,
      author       = {Neukirchen, Alexander},
      title        = {{S}ource-{F}ree {E}xchange-{C}orrelation {M}agnetic
                      {F}ields in the {FLAPW} {M}ethod},
      school       = {RWTH Aachen},
      type         = {Masterarbeit},
      publisher    = {Forschungszentrum Jülich},
      reportid     = {FZJ-2023-03226},
      pages        = {90 p.},
      year         = {2020},
      note         = {Masterarbeit, RWTH Aachen, 2020},
      abstract     = {A proposed modification of the exchange-correlation
                      magnetic field in density functional theory is implemented
                      into the all-electron full-potential linearized
                      augmented-plane-wave code Fleur. By removing terms from the
                      magnetic field that stem from source contributions not found
                      for physical ones, a recent paper has shown that
                      theprediction of Fe magnetic moments in iron pnictide
                      materials can be improved vastly while conserving the
                      accurate description of simpler materials. The theory
                      justifyingthe idea is explored and the physicality of the
                      modification is discussed. The interaction of the
                      modification with different kinds of magnets is highlighted,
                      the possibleconstraints in application are explained and
                      justified and the results are compared to those from the
                      original paper calculated via the Elk code. Furthermore,
                      theeffect on the coupling parameters in a Heisenberg model
                      is investigated to gain greater insight about how the
                      modification works and why the improvements happen.},
      cin          = {IAS-1 / PGI-1},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106},
      pnm          = {5211 - Topological Matter (POF4-521)},
      pid          = {G:(DE-HGF)POF4-5211},
      typ          = {PUB:(DE-HGF)19},
      doi          = {10.34734/FZJ-2023-03226},
      url          = {https://juser.fz-juelich.de/record/1014304},
}