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@ARTICLE{Myczak:907744,
      author       = {Młyńczak, E. and Aguilera, I. and Gospodarič, P. and
                      Heider, Tristan and Jugovac, M. and Zamborlini, G. and
                      Hanke, Jan-Philipp and Friedrich, Christoph and Mokrousov,
                      Y. and Tusche, C. and Suga, Shigemasa and Feyer, V. and
                      Blügel, S. and Plucinski, L. and Schneider, C. M.},
      title        = {{F}e(001) angle-resolved photoemission and intrinsic
                      anomalous {H}all conductivity in {F}e seen by different ab
                      initio approaches: {LDA} and {GGA} versus {GW}},
      journal      = {Physical review / B},
      volume       = {105},
      number       = {11},
      issn         = {1098-0121},
      address      = {Woodbury, NY},
      publisher    = {Inst.},
      reportid     = {FZJ-2022-02186},
      pages        = {115135},
      year         = {2022},
      abstract     = {Many material properties such as the electronic transport
                      characteristics depend on the details of the electronic band
                      structure in the vicinity of the Fermi level. For an
                      accurate ab initio description of the material properties,
                      the electronic band structure must be known and
                      theoretically reproduced with high fidelity. Here, we ask a
                      question which of the ab initio methods compare the best to
                      the experimental photoemission intensities from bcc Fe. We
                      confront the photoemission data from Fe(001) thin film grown
                      on Au(001) to the photoemission simulations based on
                      different ab initio initial band structures: density
                      functional theory (DFT) in the local density approximation
                      (LDA) and the generalized gradient approximation (GGA) and
                      GGA corrected with many-body perturbation theory in the GW
                      approximation. We find the best comparison for the GW
                      results. As a second step, we discuss how the calculated
                      intrinsic anomalous Hall conductivity (AHC) in bcc Fe
                      depends on the choice of the method that describes the
                      electronic band structure and Fermi level position. We find
                      very large differences in AHC between the three theoretical
                      approaches and show that the AHC found for the experimental
                      Fermi level location within the GW band structure is the
                      closest to the literature results of transport experiments.
                      This finding improves our understanding of not only the
                      anomalous Hall effect itself, but also other related
                      phenomena, such as the anomalous Nernst effect.},
      cin          = {IAS-1 / PGI-1 / JARA-FIT / JARA-HPC / IEK-5 / PGI-6},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106 /
                      $I:(DE-82)080009_20140620$ / $I:(DE-82)080012_20140620$ /
                      I:(DE-Juel1)IEK-5-20101013 / I:(DE-Juel1)PGI-6-20110106},
      pnm          = {5211 - Topological Matter (POF4-521)},
      pid          = {G:(DE-HGF)POF4-5211},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000801209300004},
      doi          = {10.1103/PhysRevB.105.115135},
      url          = {https://juser.fz-juelich.de/record/907744},
}