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Recently we have performed a fully ab initio calculations of atomic relaxations in magnetic nanostructures and have demonstrated that the interatomic potentials constructed by fitting to an ab initio data pool can be used to correctly determine an equilibrium structure, see V.S. Stepanyuk, A.L. Klavsyuk, L. Niebergall, A.M. Saletsky, W. Hergert, and P. Bruno, cond-mat/ 0405674 (unpublished).
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We use in all calculations nonmagnetic Cu electrodes to avoid a possible magnetization in relaxed Rh or Pd electrodes. Magnetization of Rh and Pd surfaces is possible, see for example, A. Goldoni, A. Baraldi, G. Comelli, S. Lizzit, and G. Paolucci, Phys. Rev. Lett. 82, 3156 (1999); T. Shinohara, T. Sato, and T. Taniyama, ibid. 91, 197201 (2003).
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0348146447
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We use in all calculations nonmagnetic Cu electrodes to avoid a possible magnetization in relaxed Rh or Pd electrodes. Magnetization of Rh and Pd surfaces is possible, see for example, A. Goldoni, A. Baraldi, G. Comelli, S. Lizzit, and G. Paolucci, Phys. Rev. Lett. 82, 3156 (1999); T. Shinohara, T. Sato, and T. Taniyama, ibid. 91, 197201 (2003).
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12344290785
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note
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We have tested the local spin density approximation (LSDA) and the generalized gradient approximation (GGA). Both approaches give essentially the same results. For Pd and Rh nanocontacts scalar-relativistic calculations are performed.
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12344297026
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note
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Atomic resolved stress in the nanocontact is calculated. Beyond a certain electrode-electrode separation the tensile stress decreases abruptly and the contact breaks. Before the breaking point outward atomic displacement of the atoms of electrodes are found, for details, see Ref. 13.
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note
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We have also found an antiferromagnetic solution for the Co chains. The energy of this state is about 0.6 eV higher than that of the ferromagnetic one.
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We have not found stable or metastable antiferromagnetic solutions for Pd and Rh chains before the breaking.
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