Geometry and conductance of Al wires suspended between semi-infinite crystalline electrodes

Physical Review B - Condensed Matter and Materials Physics

Volumn 70, Issue 3, 2004, Pages

  Ono, Tomoya ^a   Hirose, Kikuji ^a  

^a OSAKA UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ARTICLE; CONDUCTANCE; ELECTRODE; ELECTRON TRANSPORT; GEOMETRY; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; MOLECULAR MECHANICS; MOLECULAR MODEL; SCANNING TUNNELING MICROSCOPY;

EID: 45849155294     PISSN: 01631829     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevB.70.033403     Document Type: Article

References (38)

1. S. Datta, Electronic Transport in Mesoscopic Systems (Cambridge University Press, New York, 1995); J. M. van Ruitenbeek, in Metal Clusters at Surfaces Structure, Quantum Properties, Physical Chemistry, edited by K. H. Meiwes-Broer (Springer, Berlin, 2000), and references therein.
2. S. Datta, Electronic Transport in Mesoscopic Systems (Cambridge University Press, New York, 1995); J. M. van Ruitenbeek, in Metal Clusters at Surfaces Structure, Quantum Properties, Physical Chemistry, edited by K. H. Meiwes-Broer (Springer, Berlin, 2000), and references therein.
3. A. I. Yanson, G. Rubio Bollinger, H. E. van den Brom, N. Agraït, and J. M. van Ruitenbeek, Nature (London) 395, 783 (1998); H. Ohnishi, Y. Kondo, and K. Takayanagi, ibid. 395, 780 (1998); T. Kizuka, S. Umehara, and S. Fujisawa, Jpn. J. Appl. Phys., Part 2 40, L71 (2001).
4. A. I. Yanson, G. Rubio Bollinger, H. E. van den Brom, N. Agraït, and J. M. van Ruitenbeek, Nature (London) 395, 783 (1998); H. Ohnishi, Y. Kondo, and K. Takayanagi, ibid. 395, 780 (1998); T. Kizuka, S. Umehara, and S. Fujisawa, Jpn. J. Appl. Phys., Part 2 40, L71 (2001).
5. A. I. Yanson, G. Rubio Bollinger, H. E. van den Brom, N. Agraït, and J. M. van Ruitenbeek, Nature (London) 395, 783 (1998); H. Ohnishi, Y. Kondo, and K. Takayanagi, ibid. 395, 780 (1998); T. Kizuka, S. Umehara, and S. Fujisawa, Jpn. J. Appl. Phys., Part 2 40, L71 (2001).
6. E. Scheer, P. Joyez, D. Esteve, C. Urbina, and M. H. Devoret, Phys. Rev. Lett. 78, 3535 (1997); J. M. Krans, C. J. Muller, I. K. Yanson, Th. C. M. Govaert, R. Hesper, and J. M. van Ruitenbeek, Phys. Rev. B 48, 14721 (1993); J. C. Cuevas, A. Levy Yeyati, A. Martín-Rodero, G. R. Bollinger, C. Untiedt, and N. Agraït, Phys. Rev. Lett. 81, 2990 (1998).
7. E. Scheer, P. Joyez, D. Esteve, C. Urbina, and M. H. Devoret, Phys. Rev. Lett. 78, 3535 (1997); J. M. Krans, C. J. Muller, I. K. Yanson, Th. C. M. Govaert, R. Hesper, and J. M. van Ruitenbeek, Phys. Rev. B 48, 14721 (1993); J. C. Cuevas, A. Levy Yeyati, A. Martín-Rodero, G. R. Bollinger, C. Untiedt, and N. Agraït, Phys. Rev. Lett. 81, 2990 (1998).
8. E. Scheer, P. Joyez, D. Esteve, C. Urbina, and M. H. Devoret, Phys. Rev. Lett. 78, 3535 (1997); J. M. Krans, C. J. Muller, I. K. Yanson, Th. C. M. Govaert, R. Hesper, and J. M. van Ruitenbeek, Phys. Rev. B 48, 14721 (1993); J. C. Cuevas, A. Levy Yeyati, A. Martín-Rodero, G. R. Bollinger, C. Untiedt, and N. Agraït, Phys. Rev. Lett. 81, 2990 (1998).
9. J. Mizobata, A. Fujii, S. Kurokawa, and A. Sakai, Jpn. J. Appl. Phys., Part 1 42, 4680 (2003); Phys. Rev. B 68, 155428 (2003).
10. J. Mizobata, A. Fujii, S. Kurokawa, and A. Sakai, Jpn. J. Appl. Phys., Part 1 42, 4680 (2003); Phys. Rev. B 68, 155428 (2003).
11. N. D. Lang, Phys. Rev. B 52, 5335 (1995).
12. N. D. Lang, Phys. Rev. Lett. 79, 1357 (1997); Phys. Rev. B 55, 4113 (1997); N. D. Lang and Ph. Avouris, Phys. Rev. Lett. 84, 358 (2000); M. Di Ventra, S.-G. Kim, S. T. Pantelides, and N. D. Lang, ibid. 86, 288 (2001).
13. N. D. Lang, Phys. Rev. Lett. 79, 1357 (1997); Phys. Rev. B 55, 4113 (1997); N. D. Lang and Ph. Avouris, Phys. Rev. Lett. 84, 358 (2000); M. Di Ventra, S.-G. Kim, S. T. Pantelides, and N. D. Lang, ibid. 86, 288 (2001).
14. N. D. Lang, Phys. Rev. Lett. 79, 1357 (1997); Phys. Rev. B 55, 4113 (1997); N. D. Lang and Ph. Avouris, Phys. Rev. Lett. 84, 358 (2000); M. Di Ventra, S.-G. Kim, S. T. Pantelides, and N. D. Lang, ibid. 86, 288 (2001).
15. N. D. Lang, Phys. Rev. Lett. 79, 1357 (1997); Phys. Rev. B 55, 4113 (1997); N. D. Lang and Ph. Avouris, Phys. Rev. Lett. 84, 358 (2000); M. Di Ventra, S.-G. Kim, S. T. Pantelides, and N. D. Lang, ibid. 86, 288 (2001).
16. N. Kobayashi, M. Brandbyge, and M. Tsukada, Phys. Rev. B 62, 8430 (2000).
17. N. Kobayashi, M. Aono, and M. Tsukada, Phys. Rev. B 64, 121402 (2001).
18. M. Okamoto and K. Takayanagi. Phys. Rev. B 60, 7808 (1999).
19. S. Tsukamoto and K. Hirose, Phys. Rev. B 66, 161402 (2002).
20. C. C. Wan, J. L. Mozos, G. Taraschi, J. Wang, and H. Guo, Appl. Phys. Lett. 71, 419 (1997); G. Taraschi, J. L. Mozos, C. C. Wan, H. Guo, and J. Wang, Phys. Rev. B 58, 13138 (1998).
21. C. C. Wan, J. L. Mozos, G. Taraschi, J. Wang, and H. Guo, Appl. Phys. Lett. 71, 419 (1997); G. Taraschi, J. L. Mozos, C. C. Wan, H. Guo, and J. Wang, Phys. Rev. B 58, 13138 (1998).
22. M. Brandbyge, J.-L. Mozos, P. Ordejón, J. Taylor, and K. Stokbro, Phys. Rev. B 65, 165401 (2002).
23. J. J. Palacios, A. J. Pérez-Jiménez, E. Louis, E. SanFabián, and J. A. Vergés, Phys. Rev. B 66, 035322 (2002), and references therein.
24. H.-W. Lee, H.-S. Sim, D.-H. Kim, and K. J. Chang, Phys. Rev. B 68, 075424 (2003).
25. Y. Fujimoto and K. Hirose, Nanotechnology 14, 147 (2003).
26. Y. Fujimoto and K. Hirose, Phys. Rev. B 67, 195315 (2003).
27. The atomic configuration just before breaking is not yet clear in experiments. According to the background of previous experiments and first-principles calculations, a three-atom wire seems to be the most appropriate configuration in view of structural stability and conduction property. See A. Yanson, PhD thesis, University of Leiden, The Netherlands (2001), electronically published.
28. J. R. Chelikowsky, N. Troullier, and Y. Saad, Phys. Rev. Lett. 72, 1240 (1994).
29. T. Ono and K. Hirose, Phys. Rev. Lett. 82, 5016 (1999).
30. K. Hirose and T. Ono, Phys. Rev. B 64, 085105 (2001).
31. We used the norm-conserving pseudopotentials NCPS97 constructed by K. Kobayashi. See K. Kobayashi, Comput. Mater. Sci. 14, 72 (1999).
32. N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991).
33. J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
34. y=15.12 a.u. adopted in the text. This implies that a supercell length of 15.12 a.u. is adequate to ensure the noninteraction of the wires in neighboring cells.
35. M. Büttiker, Y. Imry, R. Landauer, and S. Pinhas, Phys. Rev. B 31, 6207 (1985).
36. We concentrate on the conduction property at the 0 K limit because according to D. Sánchez-Portal, C. Untiedt, J. M. Soler, J. J. Sáenz, and N. Agraït, Phys. Rev. Lett. 79, 4198 (1997), conductance does not significantly differ between low temperature (4 K) and room temperature in the experiment on the aluminum wires, i.e., phonon scatterings and ionic vibrations do not play a crucial role in this situation.
37. xy dimensional.
38. 0 for an ideal one-dimensional channel. See M. Büttiker, in Electronic Properties of Multilayers and Low Dimensional Semiconductor Structures, edited by J. M. Chamberlain, L. Eaves, and J. C. Portal (Plenum, New York, 1990).