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@ARTICLE{Rsner:203256,
      author       = {Rösner, M. and Şaşıoğlu, E. and Friedrich, Christoph
                      and Blügel, S. and Wehling, T. O.},
      title        = {{W}annier function approach to realistic {C}oulomb
                      interactions in layered materials and heterostructures},
      journal      = {Physical review / B},
      volume       = {92},
      number       = {8},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {FZJ-2015-05237},
      pages        = {085102},
      year         = {2015},
      abstract     = {We introduce an approach to derive realistic Coulomb
                      interaction terms in freestanding layered materials and
                      vertical heterostructures from ab initio modeling of the
                      corresponding bulk materials. To this end, we establish a
                      combination of calculations within the framework of the
                      constrained random-phase approximation, Wannier function
                      representation of Coulomb matrix elements within some
                      low-energy Hilbert space, and continuum medium
                      electrostatics, which we call Wannier function continuum
                      electrostatics (WFCE). For monolayer and bilayer graphene we
                      reproduce full ab initio calculations of the Coulomb matrix
                      elements within an accuracy of 0.3 eV or better. We show
                      that realistic Coulomb interactions in bilayer graphene can
                      be manipulated on the eV scale by different dielectric and
                      metallic environments. A comparison to electronic phase
                      diagrams derived in M. M. Scherer et al. [Phys. Rev. B 85,
                      235408 (2012)] suggests that the electronic ground state of
                      bilayer graphene is a layered antiferromagnet and remains
                      surprisingly unaffected by these strong changes in the
                      Coulomb interaction.},
      cin          = {IAS-1 / PGI-1 / JARA-FIT},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106 /
                      $I:(DE-82)080009_20140620$},
      pnm          = {142 - Controlling Spin-Based Phenomena (POF3-142) / 143 -
                      Controlling Configuration-Based Phenomena (POF3-143)},
      pid          = {G:(DE-HGF)POF3-142 / G:(DE-HGF)POF3-143},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000358932600003},
      doi          = {10.1103/PhysRevB.92.085102},
      url          = {https://juser.fz-juelich.de/record/203256},
}