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@ARTICLE{Hhler:40600,
      author       = {Höhler, H. and Atodiresei, N. and Schroeder, K. and
                      Zeller, R. and Dederichs, P. H.},
      title        = {{C}d-vacancy and {C}d-interstitial complexes in {S}i and
                      {G}e},
      journal      = {Physical review / B},
      volume       = {70},
      number       = {15},
      issn         = {1098-0121},
      address      = {College Park, Md.},
      publisher    = {APS},
      reportid     = {PreJuSER-40600},
      pages        = {155313},
      year         = {2004},
      note         = {Record converted from VDB: 12.11.2012},
      abstract     = {The electrical-field gradient (EFG), measured, e.g., in
                      perturbed angular correlation experiments, gives
                      particularly useful information about the interaction of
                      probe atoms like In-111/Cd-111 with other defects. The
                      interpretation of the EFG is, however, a difficult task.
                      This paper aims at understanding the interaction of Cd
                      impurities with vacancies and interstitials in Si and Ge,
                      which represents a controversial issue. We apply two
                      complementary ab initio methods in the framework of
                      density-functional theory, (i) the all electron
                      Korringa-Kohn-Rostoker Green function method and (ii) the
                      pseudopotential-plane-wave method, to search for the correct
                      local geometry. Surprisingly we find that both in Si and Ge
                      the substitutional Cd-vacancy complex is unstable and
                      relaxes to a split-vacancy complex with the Cd on the
                      bond-center site. This complex has a very small EFG,
                      allowing a unique assignment of the small measured EFGs of
                      54 MHz in Ge and 28 MHz in Si. Also, for the
                      Cd-self-interstitial complex we obtain a highly symmetrical
                      split configuration with large EFG's, being in reasonable
                      agreement with experiments.},
      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:000224855900055},
      doi          = {10.1103/PhysRevB.70.155313},
      url          = {https://juser.fz-juelich.de/record/40600},
}