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@ARTICLE{Kalikka:894892,
      author       = {Kalikka, J. and Konstantinou, K. and Akola, J. and Jones,
                      Robert O.},
      title        = {{M}elt-quenched and as-deposited structures of amorphous
                      selenium: a density functional/ molecular dynamics
                      comparison},
      journal      = {Journal of physics / Condensed matter},
      volume       = {33},
      number       = {44},
      issn         = {1361-648X},
      address      = {Bristol},
      publisher    = {IOP Publ.},
      reportid     = {FZJ-2021-03458},
      pages        = {445401},
      year         = {2021},
      abstract     = {Molecular dynamics simulations using a density functional
                      description of energies and forces have been carried out for
                      a model of an as-deposited (AD) surface of amorphous
                      selenium. The deposition model assumed the annealing (at 400
                      K) of layers of randomly located single atoms, followed by
                      compression to the density used in earlier melt-quenched
                      (MQ) simulations of amorphous Se, and by further annealing.
                      The AD and MQ structures are predominantly twofold
                      coordinated and similar, for example in the pair
                      distribution functions, with notable differences: the AD
                      structures have more defects (atoms with one and three
                      neighbours), and the ring distributions differ. These
                      differences are also reflected in the electronic structures
                      of the AD and MQ samples, where the increased presence of
                      defects in the former influences the Bader charges and the
                      edge states of the band gap. The dominance of rings found in
                      a previous simulation of AD structures is not found.},
      cin          = {IAS-1 / PGI-1},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106},
      pnm          = {5211 - Topological Matter (POF4-521)},
      pid          = {G:(DE-HGF)POF4-5211},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {34348254},
      UT           = {WOS:000687395100001},
      doi          = {10.1088/1361-648X/ac1aa3},
      url          = {https://juser.fz-juelich.de/record/894892},
}