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Volumn 70, Issue 19, 2004, Pages 1-4

Magnetism and structure of atomic-size nanocontacts

Author keywords

[No Author keywords available]

Indexed keywords

COBALT; COPPER; PALLADIUM; RHODIUM;

EID: 12344315679     PISSN: 01631829     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevB.70.195420     Document Type: Article
Times cited : (40)

References (35)
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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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    • 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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    • note
    • 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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    • note
    • 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
    • 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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