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@ARTICLE{Hhler:44244,
      author       = {Höhler, H. and Atodiresei, N. and Schroeder, K. and
                      Zeller, R. and Dederichs, P. H.},
      title        = {{V}acancy-complexes with oversized impurities in {S}i and
                      {G}e},
      journal      = {Physical review / B},
      volume       = {71},
      number       = {3},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {PreJuSER-44244},
      pages        = {035212},
      year         = {2005},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {In this paper we examine the electronic and geometrical
                      structure of impurity-vacancy complexes in Si and Ge.
                      Already Watkins suggested that in Si the pairing of Sn with
                      the vacancy produces a complex with the Sn-atom at the bond
                      center and the vacancy split into two half vacancies on the
                      neighboring sites. Within the framework of
                      density-functional theory we use two complementary ab initio
                      methods, the pseudopotential-plane-wave method and the
                      all-electron Kohn-Korringa-Rostoker method, to investigate
                      the structure of vacancy complexes with 11 different
                      sp-impurities. For the case of Sn in Si, we confirm the
                      split configuration and obtain good agreement with EPR data
                      of Watkins. In general we find that all impurities of the
                      5sp and 6sp series in Si and Ge prefer the split-vacancy
                      configuration, with an energy gain of 0.5-1 eV compared to
                      the substitutional complex. On the other hand, impurities of
                      the 3sp and 4sp series form a (slightly distorted)
                      substitutional complex. Al impurities show an exception from
                      this rule, forming a split complex in Si and a strongly
                      distorted substitutional complex in Ge. We find a strong
                      correlation of these data with the size of the isolated
                      impurities, being defined via the lattice relaxations of the
                      nearest neighbors.},
      keywords     = {J (WoSType)},
      cin          = {CNI / IFF-TH-I / IFF-TH-III},
      ddc          = {530},
      cid          = {I:(DE-Juel1)VDB381 / I:(DE-Juel1)VDB30 / I:(DE-Juel1)VDB32},
      pnm          = {Kondensierte Materie},
      pid          = {G:(DE-Juel1)FUEK242},
      shelfmark    = {Physics, Condensed Matter},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000226735900063},
      doi          = {10.1103/PhysRevB.71.035212},
      url          = {https://juser.fz-juelich.de/record/44244},
}