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@ARTICLE{Dang:807088,
      author       = {Dang, Hung The and dos Santos Dias, Manuel and Liebsch,
                      Ansgar and Lounis, Samir},
      title        = {{S}trong correlation effects in theoretical {STM} studies
                      of magnetic adatoms},
      journal      = {Physical review / B},
      volume       = {93},
      number       = {11},
      issn         = {2469-9950},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {FZJ-2016-02116},
      pages        = {115123},
      year         = {2016},
      abstract     = {We present a theoretical study for the scanning tunneling
                      microscopy (STM) spectra of surface-supported magnetic
                      nanostructures, incorporating strong correlation effects. As
                      concrete examples, we study Co and Mn adatoms on the Cu(111)
                      surface, which are expected to represent the opposite limits
                      of Kondo physics and local moment behavior, using a
                      combination of density functional theory and both quantum
                      Monte Carlo and exact diagonalization impurity solvers. We
                      examine in detail the effects of temperature T, correlation
                      strength U, and impurity d electron occupancy Nd on the
                      local density of states. We also study the effective
                      coherence energy scale, i.e., the Kondo temperature TK,
                      which can be extracted from the STM spectra. Theoretical STM
                      spectra are computed as a function of STM tip position
                      relative to each adatom. Because of the multiorbital nature
                      of the adatoms, the STM spectra are shown to consist of a
                      complicated superposition of orbital contributions, with
                      different orbital symmetries, self-energies, and Kondo
                      temperatures. For a Mn adatom, which is close to
                      half-filling, the STM spectra are featureless near the Fermi
                      level. On the other hand, the quasiparticle peak for a Co
                      adatom gives rise to strongly position-dependent Fano line
                      shapes.},
      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)},
      pid          = {G:(DE-HGF)POF3-142},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000372407200001},
      doi          = {10.1103/PhysRevB.93.115123},
      url          = {https://juser.fz-juelich.de/record/807088},
}