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@ARTICLE{Borghardt:827368,
      author       = {Borghardt, Sven and Winkler, Florian and Zanolli, Z. and
                      Verstraete, M. J. and Barthel, Juri and Tavabi, A. H. and
                      Dunin-Borkowski, Rafal and Kardynal, Beata},
      title        = {{Q}uantitative agreement between electron-optical phase
                      images of {WS}e2 and simulations based on electrostatic
                      potentials that include bonding effects},
      journal      = {Physical review letters},
      volume       = {118},
      number       = {8},
      issn         = {1079-7114},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {FZJ-2017-01504},
      pages        = {086101},
      year         = {2017},
      abstract     = {The quantitative analysis of electron-optical phase images
                      recorded using off-axis electron holography often relies on
                      the use of computer simulations of electron propagation
                      through a sample. However, simulations that make use of the
                      independent atom approximation are known to overestimate
                      experimental phase shifts by approximately $10\%,$ as they
                      neglect bonding effects. Here, we compare experimental and
                      simulated phase images for few-layer WSe2. We show that a
                      combination of pseudopotentials and all-electron density
                      functional theory calculations can be used to obtain
                      accurate mean electron phases, as well as improved
                      atomic-resolution spatial distribution of the electron
                      phase. The comparison demonstrates a perfect contrast match
                      between experimental and simulated atomic-resolution phase
                      images for a sample of precisely known thickness. The low
                      computational cost of this approach makes it suitable for
                      the analysis of large electronic systems, including defects,
                      substitutional atoms, and material interfaces.},
      cin          = {PGI-9 / PGI-5 / PGI-1 / ER-C-2 / ER-C-1 / JARA-HPC},
      ddc          = {550},
      cid          = {I:(DE-Juel1)PGI-9-20110106 / I:(DE-Juel1)PGI-5-20110106 /
                      I:(DE-Juel1)PGI-1-20110106 / I:(DE-Juel1)ER-C-2-20170209 /
                      I:(DE-Juel1)ER-C-1-20170209 / $I:(DE-82)080012_20140620$},
      pnm          = {524 - Controlling Collective States (POF3-524) / First
                      principle calculations of transition metal dichalcogenides
                      for spin-optoelectronics $(jpgi90_20150501)$ / Novel
                      materials for nanoelectronics and spintronics: first
                      principle investigation. $(jias16_20141101)$},
      pid          = {G:(DE-HGF)POF3-524 / $G:(DE-Juel1)jpgi90_20150501$ /
                      $G:(DE-Juel1)jias16_20141101$},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000394667600004},
      pubmed       = {pmid:28282203},
      doi          = {10.1103/PhysRevLett.118.086101},
      url          = {https://juser.fz-juelich.de/record/827368},
}