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@ARTICLE{PStoffel:189317,
      author       = {P Stoffel, Ralf and L Deringer, Volker and Dronskowski,
                      Richard and Simon, Ronnie and Hermann, Raphael},
      title        = {{A} density-functional study on the electronic and
                      vibrational properties of layered antimony telluride},
      journal      = {Journal of physics / Condensed matter},
      volume       = {27},
      number       = {8},
      issn         = {1361-648X},
      address      = {Bristol},
      publisher    = {IOP Publ.},
      reportid     = {FZJ-2015-02495},
      pages        = {085402},
      year         = {2015},
      abstract     = {We present a comprehensive survey of electronic and
                      lattice-dynamical properties of crystalline antimony
                      telluride (Sb2Te3). In a first step, the electronic
                      structure and chemical bonding have been investigated,
                      followed by calculations of the atomic force constants,
                      phonon dispersion relationships and densities of states.
                      Then, (macroscopic) physical properties of Sb2Te3 have been
                      computed, namely, the atomic thermal displacement
                      parameters, the Grüneisen parameter γ, the volume
                      expansion of the lattice, and finally the bulk modulus B. We
                      compare theoretical results from three popular and economic
                      density-functional theory (DFT) approaches: the local
                      density approximation (LDA), the generalized gradient
                      approximation (GGA), and a posteriori dispersion corrections
                      to the latter. Despite its simplicity, the LDA shows
                      excellent performance for all properties
                      investigated—including the Grüneisen parameter, which
                      only the LDA is able to recover with confidence. In the
                      absence of computationally more demanding hybrid DFT
                      methods, the LDA seems to be a good choice for further
                      lattice dynamical studies of Sb2Te3 and related layered
                      telluride materials.},
      cin          = {JCNS-2 / PGI-4 / JARA-FIT / JARA-HPC},
      ddc          = {530},
      cid          = {I:(DE-Juel1)JCNS-2-20110106 / I:(DE-Juel1)PGI-4-20110106 /
                      $I:(DE-82)080009_20140620$ / $I:(DE-82)080012_20140620$},
      pnm          = {144 - Controlling Collective States (POF3-144) / 524 -
                      Controlling Collective States (POF3-524) / 6213 - Materials
                      and Processes for Energy and Transport Technologies
                      (POF3-621) / 6G4 - Jülich Centre for Neutron Research
                      (JCNS) (POF3-623) / Chemical stability, oxidation, and
                      failure mechanisms of nanoscale phase-change memory
                      materials $(jara0033_20141101)$},
      pid          = {G:(DE-HGF)POF3-144 / G:(DE-HGF)POF3-524 /
                      G:(DE-HGF)POF3-6213 / G:(DE-HGF)POF3-6G4 /
                      $G:(DE-Juel1)jara0033_20141101$},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000349605300010},
      pubmed       = {25662735},
      doi          = {10.1088/0953-8984/27/8/085402},
      url          = {https://juser.fz-juelich.de/record/189317},
}