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@ARTICLE{Xu:890442,
      author       = {Xu, Yazhi and Wang, Xudong and Zhang, Wei and Schäfer,
                      Lisa and Reindl, Johannes and vom Bruch, Felix and Zhou,
                      Yuxing and Evang, Valentin and Wang, Jiang-Jing and
                      Deringer, Volker L. and Ma, En and Wuttig, Matthias and
                      Mazzarello, Riccardo},
      title        = {{M}aterials {S}creening for {D}isorder‐{C}ontrolled
                      {C}halcogenide {C}rystals for {P}hase‐{C}hange {M}emory
                      {A}pplications},
      journal      = {Advanced materials},
      volume       = {33},
      number       = {9},
      issn         = {1521-4095},
      address      = {Weinheim},
      publisher    = {Wiley-VCH},
      reportid     = {FZJ-2021-00958},
      pages        = {2006221 -},
      year         = {2021},
      abstract     = {Tailoring the degree of disorder in chalcogenide
                      phase‐change materials (PCMs) plays an essential role in
                      nonvolatile memory devices and neuro‐inspired computing.
                      Upon rapid crystallization from the amorphous phase, the
                      flagship Ge–Sb–Te PCMs form metastable rocksalt‐like
                      structures with an unconventionally high concentration of
                      vacancies, which results in disordered crystals exhibiting
                      Anderson‐insulating transport behavior. Here, ab initio
                      simulations and transport experiments are combined to extend
                      these concepts to the parent compound of Ge–Sb–Te
                      alloys, viz., binary Sb2Te3, in the metastable
                      rocksalt‐type modification. Then a systematic
                      computational screening over a wide range of homologous,
                      binary and ternary chalcogenides, elucidating the critical
                      factors that affect the stability of the rocksalt structure
                      is carried out. The findings vastly expand the family of
                      disorder‐controlled main‐group chalcogenides toward many
                      more compositions with a tunable bandgap size for demanding
                      phase‐change applications, as well as a varying strength
                      of spin–orbit interaction for the exploration of potential
                      topological Anderson insulators.},
      cin          = {PGI-10 / JARA-HPC},
      ddc          = {660},
      cid          = {I:(DE-Juel1)PGI-10-20170113 / $I:(DE-82)080012_20140620$},
      pnm          = {523 - Neuromorphic Computing and Network Dynamics
                      (POF4-523) / Ab initio study of liquid-liquid phase
                      transitions in semiconductors and phase-change materials
                      $(jara0207_20191101)$ / Ab initio study of the electronic
                      and kinetic properties of clean and Scandium-alloyed Sb2Te3
                      $(jara0183_20180501)$ / Ab initio investigation of the
                      structure-dynamics relation in phase-change materials
                      $(jara0198_20190501)$},
      pid          = {G:(DE-HGF)POF4-523 / $G:(DE-Juel1)jara0207_20191101$ /
                      $G:(DE-Juel1)jara0183_20180501$ /
                      $G:(DE-Juel1)jara0198_20190501$},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {33491816},
      UT           = {WOS:000611855400001},
      doi          = {10.1002/adma.202006221},
      url          = {https://juser.fz-juelich.de/record/890442},
}