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@ARTICLE{Herrmann:863705,
      author       = {Herrmann, Markus Guido and Stoffel, Ralf Peter and Küpers,
                      Michael and Ait Haddouch, Mohammed and Eich, Andreas and
                      Glazyrin, Konstantin and Grzechnik, Andrzej and Dronskowski,
                      Richard and Friese, Karen},
      title        = {{N}ew insights on the {G}e{S}e x {T}e 1− x phase diagram
                      from theory and experiment},
      journal      = {Acta crystallographica / B Structural science, crystal
                      engineering and materials Section B},
      volume       = {75},
      number       = {2},
      issn         = {2052-5206},
      address      = {Oxford [u.a.]},
      publisher    = {Wiley-Blackwell},
      reportid     = {FZJ-2019-03709},
      pages        = {246 - 256},
      year         = {2019},
      abstract     = {The high-pressure and low-temperature behaviour of the
                      GeSexTe1−x system (x = 0, 0.2, 0.5, 0.75, 1) was studied
                      using a combination of powder diffraction measurements and
                      first-principles calculations. Compounds in the stability
                      field of the GeTe structure type (x = 0, 0.2, 0.5) follow
                      the high-pressure transition pathway: GeTe-I (R3m) →
                      GeTe-II (f.c.c.) → GeTe-III (Pnma). The newly determined
                      GeTe-III structure is isostructural to β-GeSe, a
                      high-pressure and high-temperature polymorph of GeSe.
                      Pressure-dependent formation enthalpies and stability
                      regimes of the GeSexTe1−x polymorphs were studied by DFT
                      calculations. Hexagonal Ge4Se3Te is stable up to at least
                      25 GPa. Significant differences in the high-pressure and
                      low-temperature behaviour of the GeTe-type structures and
                      the hexagonal phase are highlighted. The role of Ge...Ge
                      interactions is elucidated using the crystal orbital
                      Hamilton population method. Finally, a sketch of the
                      high-pressure phase diagram of the system is provided.},
      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) / 6212 - Quantum
                      Condensed Matter: Magnetism, Superconductivity (POF3-621) /
                      6213 - Materials and Processes for Energy and Transport
                      Technologies (POF3-621) / 6G4 - Jülich Centre for Neutron
                      Research (JCNS) (POF3-623) / Quantum chemistry of functional
                      chalcogenide for phase-change memories and other
                      applications $(jara0033_20171101)$},
      pid          = {G:(DE-HGF)POF3-144 / G:(DE-HGF)POF3-524 /
                      G:(DE-HGF)POF3-6212 / G:(DE-HGF)POF3-6213 /
                      G:(DE-HGF)POF3-6G4 / $G:(DE-Juel1)jara0033_20171101$},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000463912400017},
      doi          = {10.1107/S2052520619001847},
      url          = {https://juser.fz-juelich.de/record/863705},
}