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@ARTICLE{Raty:897081,
      author       = {Raty, Jean-Yves and Gatti, Carlo and Schön, Carl-Friedrich
                      and Wuttig, Matthias},
      title        = {{H}ow to {I}dentify {L}one {P}airs, {V}an der {W}aals
                      {G}aps, and {M}etavalent {B}onding {U}sing {C}harge and
                      {P}air {D}ensity {M}ethods: {F}rom {E}lemental {C}halcogens
                      to {L}ead {C}halcogenides and {P}hase‐{C}hange
                      {M}aterials},
      journal      = {Physica status solidi / Rapid research letters},
      volume       = {15},
      number       = {11},
      issn         = {1862-6270},
      address      = {Weinheim},
      publisher    = {Wiley-VCH},
      reportid     = {FZJ-2021-03587},
      pages        = {2000534 -},
      year         = {2021},
      abstract     = {Lone pairs explain the structure of many molecular solids,
                      as well as the chain-like or layered structures encountered
                      in many chalcogenide crystals. Such chalcogenides have
                      enabled a plethora of applications, including phase-change
                      memories, thermoelectrics, topological insulators or
                      photoconductors. In many of these, lone pairs also are
                      invoked to explain the unconventional material properties.
                      The presence of so-called van der Waals gaps in layered
                      chalcogenides and their low thermal conductivity have also
                      been linked to lone pairs. However, for some of these
                      systems, a second view of bonding has been proposed, where
                      atoms are held together across the interlayer spacing by
                      shared electrons. To clarify this situation, herein, several
                      systems for which lone pairs have been frequently emphasized
                      are reinvestigated theoretically. By comparing the charge
                      and electron localization analysis in terms of a
                      Hartree–Fock-like pair density obtained from Kohn–Sham
                      density functional theory (KS-DFT), it is verified that the
                      structure of several chalcogenides is governed by the
                      presence of lone pairs, whereas others are not. As an
                      example, crystalline Se is demonstrated to form a structure
                      with two covalent bonds and a lone pair, whereas metavalenty
                      bonds are the essential characteristics of crystalline Sb,
                      crystalline Te being an intermediate case.},
      cin          = {PGI-10},
      ddc          = {530},
      cid          = {I:(DE-Juel1)PGI-10-20170113},
      pnm          = {5233 - Memristive Materials and Devices (POF4-523)},
      pid          = {G:(DE-HGF)POF4-5233},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000693517800001},
      doi          = {10.1002/pssr.202000534},
      url          = {https://juser.fz-juelich.de/record/897081},
}