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@ARTICLE{Napoli:172724,
      author       = {Napoli, S Di and Thiess, A. and Blügel, S. and Mokrousov,
                      Y.},
      title        = {{E}ffect of magnetism and light sp-dopants on chain
                      creation in {I}r and {P}t break junctions},
      journal      = {Journal of physics / Condensed matter},
      volume       = {26},
      number       = {29},
      issn         = {1361-648X},
      address      = {Bristol},
      publisher    = {IOP Publ.},
      reportid     = {FZJ-2014-06168},
      pages        = {295302},
      year         = {2014},
      abstract     = {Applying the generalization of the model for chain
                      formation in break-junctions (Di Napoli et al 2012 J. Phys.:
                      Condens. Matter 24 135501), we study the effect of light
                      impurities on the energetics and elongation properties of Pt
                      and Ir chains. Our model enables us to develop a tool ideal
                      for detailed analysis of impurity-assisted chain formation,
                      in which zigzag bonds play an important role. In particular
                      we focus on H (s-like) and O (p-like) impurities and assume,
                      for simplicity, that the presence of impurity atoms in
                      experiments results in a ..M-X-M-X-... (M: metal, X:
                      impurity) chain structure in between the metallic leads.
                      Feeding our model with material-specific parameters from
                      systematic full-potential first-principles calculations, we
                      find that the presence of such impurities strongly affects
                      the binding properties of the chains. We find that, while
                      both types of impurities enhance the probability of chains
                      being elongated, the s-like impurities lower the chain's
                      stability. We also analyze the effect of magnetism and
                      spin-orbit interaction on the growth properties of the
                      chains.},
      cin          = {IAS-1 / PGI-1 / JARA-FIT},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106 /
                      $I:(DE-82)080009_20140620$},
      pnm          = {422 - Spin-based and quantum information (POF2-422)},
      pid          = {G:(DE-HGF)POF2-422},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000339710100004},
      pubmed       = {pmid:24961303},
      doi          = {10.1088/0953-8984/26/29/295302},
      url          = {https://juser.fz-juelich.de/record/172724},
}