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@ARTICLE{Postnikov:46132,
      author       = {Postnikov, A. V. and Pagès, O. and Hugel, J. A.},
      title        = {{L}attice dynamics of the mixed semiconductors ({B}e,
                      {Z}n){S}e from first-principles calculations},
      journal      = {Physical review / B},
      volume       = {71},
      number       = {11},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {PreJuSER-46132},
      pages        = {115206},
      year         = {2005},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {Vibration properties of Zn1-xBexSe, a mixed II-VI
                      semiconductor characterized by a high contrast in elastic
                      properties of its pure constituents ZnSe and BeSe, are
                      simulated by first-principles calculations of electronic
                      structure, lattice relaxation, and frozen phonons. The
                      calculations within the local density approximation have
                      been done with the SIESTA method, using norm-conserving
                      pseudopotentials and localized basis functions; the
                      benchmark calculations for pure end systems were, moreover,
                      done also by the all-electron WIEN2k code. An immediate
                      motivation for the study was to analyze, at the microscopic
                      level, the appearance of anomalous phonon modes detected
                      early in Raman spectra in the intermediate region
                      $(20\%-80\%)$ of ZnBe concentration. This was discussed
                      early on the basis of a percolation phenomenon-i.e., the
                      result of the formation of wall-to-wall -Be-Se- chains
                      throughout the crystal. The presence of such chains was
                      explicitly allowed in our simulation and indeed brought
                      about a softening and splitting off of particular modes, in
                      accordance with experimental observation, due to a relative
                      elongation of Be-Se bonds along the chain as compared to
                      those involving isolated Be atoms. The variation of force
                      constants with interatomic distances shows common trends in
                      relative independence of the short-range order.},
      keywords     = {J (WoSType)},
      cin          = {IFF-TH-I},
      ddc          = {530},
      cid          = {I:(DE-Juel1)VDB30},
      pnm          = {Kondensierte Materie},
      pid          = {G:(DE-Juel1)FUEK242},
      shelfmark    = {Physics, Condensed Matter},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000228065500065},
      doi          = {10.1103/PhysRevB.71.115206},
      url          = {https://juser.fz-juelich.de/record/46132},
}