Magnetic phenomena, spin-orbit effects, and Landauer conductance in Pt nanowire contacts: Density-functional theory calculations

Physical Review B - Condensed Matter and Materials Physics

Volumn 78, Issue 1, 2008, Pages

  Smogunov, Alexander ^a,b,c   Dal Corso, Andrea ^b,d   Tosatti, Erio ^a,b,d  

^a ABDUS SALAM INTERNATIONAL CENTRE FOR THEORETICAL PHYSICS   (Italy)

^b DEMOCRITOS NATIONAL SIMULATION CENTER   (Italy)

^c VORONEZH STATE UNIVERSITY   (Russian Federation)

^d SISSA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 48449106452     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.78.014423     Document Type: Article

References (42)

1. H. Ohnishi, Y. Kondo, and K. Takayanagi, Nature (London) NATUAS 0028-0836 10.1038/27399 395, 780 (1998).
2. A. I. Yanson, G. Rubio Bollinger, H. E. van den Brom, N. Agrait, and J. M. van Ruitenbeek, Nature (London) NATUAS 0028-0836 10.1038/27405 395, 783 (1998).
3. R. H. M. Smit, C. Untiedt, A. I. Yanson, and J. M. van Ruitenbeek, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.87.266102 87, 266102 (2001).
4. S. R. Bahn and K. W. Jacobsen, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.87.266101 87, 266101 (2001).
5. E. Tosatti, Solid State Commun. SSCOA4 0038-1098 10.1016/j.ssc.2005.04. 045 135, 610 (2005).
6. V. Rodrigues and D. Ugarte, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.63.073405 63, 073405 (2001).
7. T. Kizuka, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.77.155401 77, 155401 (2008), and references therein.
8. N. Agrait, A. L. Yeyati, and J. M. van Ruitenbeek, Phys. Rep. PRPLCM 0370-1573 10.1016/S0370-1573(02)00633-6 377, 81 (2003).
9. V. Rodrigues, J. Bettini, P. C. Silva, and D. Ugarte, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.91.096801 91, 096801 (2003).
10. L. Olesen, E. Laegsgaard, I. Stensgaard, F. Besenbacher, J. Schiøtz, P. Stoltze, K. W. Jacobsen, and J. K. Nørskov, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.74.2147 74, 2147 (1995).
11. J. L. Costa-Krämer, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.55.R4875 55, R4875 (1997).
12. J. M. Krans, C. J. Muller, I. K. Yanson, T. C. M. Govaert, R. Hesper, and J. M. van Ruitenbeek, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.48.14721 48, 14721 (1993).
13. A. I. Yanson, Ph.D. thesis, University of Leiden, 2001.
14. S. K. Nielsen, Y. Noat, M. Brandbyge, R. H. M. Smit, K. Hansen, L. Y. Chen, A. I. Yanson, F. Besenbacher, and J. M. van Ruitenbeek, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.67.245411 67, 245411 (2003).
15. R. H. M. Smit, Y. Noat, C. Untiedt, N. D. Lang, M. C. van Hemert, and J. M. van Ruitenbeek, Nature (London) NATUAS 0028-0836 10.1038/nature01103 419, 906 (2002).
16. C. Untiedt, D. M. T. Dekker, D. Djukic, and J. M. van Ruitenbeek, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69.081401 69, 081401 (R) (2004).
17. Y. Garcia, J. J. Palacios, E. SanFabian, J. A. Verges, A. J. Perez-Jimenez, and E. Louis, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69. 041402 69, 041402 (R) (2004).
18. M. Strange, K. S. Thygesen, and K. W. Jacobsen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.73.125424 73, 125424 (2006).
19. V. M. Garcia-Suarez, A. R. Rocha, S. W. Bailey, C. J. Lambert, S. Sanvito, and J. Ferrer, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett. 95.256804 95, 256804 (2005).
20. L. de la Vega, A. Martin-Rodero, A. L. Yeyati, and A. Saul, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.70.113107 70, 113107 (2004).
21. J. Fernandez-Rossier, D. Jacob, C. Untiedt, and J. J. Palacios, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.72.224418 72, 224418 (2005).
22. F. Pauly, M. Dreher, J. K. Viljas, M. Häfner, J. C. Cuevas, and P. Nielaba, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.74.235106 74, 235106 (2006).
23. A. Delin and E. Tosatti, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.68.144434 68, 144434 (2003)
24. A. Delin and E. Tosatti, Surf. Sci. 566-568, 262 (2004). 0039-6028
25. A. Smogunov, A. Dal Corso, and E. Tosatti, Nat. Nanotechnol. NNAABX 1748-3387 10.1038/nnano.2007.419 3, 22 (2008).
26. H. J. Choi and J. Ihm, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.59. 2267 59, 2267 (1999).
27. A. Dal Corso, A. Smogunov, and E. Tosatti, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.74.045429 74, 045429 (2006).
28. A. Dal Corso and A. Mosca Conte, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.71.115106 71, 115106 (2005).
29. P. Giannozzi, http://www.quantum-espresso.org
30. J. P. Perdew and A. Zunger, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.23.5048 23, 5048 (1981).
31. We also explored the possibility to use the generalized gradient approximation (GGA) for xc functionals and eventually chose the local-density approximation (LDA) since it appears to work better for bulk Pt. In particular, it reproduces much better the experimental equilibrium lattice constant, a=3.92 Å. We also confronted LDA against GGA in the case of the infinite monatomic Pt chain and found that the main difference is the slightly longer equilibrium bondlength for GGA (2.40 Å) compared to LDA (2.35 Å). At the nanowire interatomic distance of 2.66 Å used in the paper, both functionals give very close values for atomic magnetic moment -0.81 μB (LDA) and 0.85 μB (GGA). Thus, we do not expect that the choice of xc functional actually influences our main predictions and conclusions. If anything, we should note anyway that using LDA represents a slight underestimate of magnetic tendencies. Therefore, our predicted Pt nanomagnetism is on the safe side in that respect.
32. M. Methfessel and A. T. Paxton, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.40.3616 40, 3616 (1989).
33. G. Rubio, N. Agrait, and S. Vieira, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.76.2302 76, 2302 (1996).
34. E. Tosatti, S. Prestipino, S. Kostlmeier, A. Dal Corso, and F. Di Tolla, Science SCIEAS 0036-8075 10.1126/science.291.5502.288 291, 288 (2001).
35. Y. Mokrousov, G. Bihlmayer, S. Heinze, and S. Blugel, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.96.147201 96, 147201 (2006).
36. M. Viret, M. Gabureac, F. Ott, C. Fermon, C. Barreteau, G. Autes, and R. Guirado-Lopez, Eur. Phys. J. B EPJBFY 1434-6028 10.1140/epjb/e2006-00201-3 51, 1 (2006).
37. G. Autes, C. Barreteau, M. C. Desjonqueres, D. Spanjaard, and M. Viret, Europhys. Lett. EULEEJ 0295-5075 83, 17010 (2008).
38. L. Shen, D. S. Schreiber, and A. Jarko, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.179.512 179, 512 (1969).
39. A. Smogunov, A. Dal Corso, and E. Tosatti, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.70.045417 70, 045417 (2004).
40. S. Hershfield, J. H. Davies, and J. W. Wilkins, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.67.3720 67, 3720 (1991)
41. Y. Meir, N. S. Wingreen, and P. A. Lee, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.70.2601 70, 2601 (1993).
42. E. M. Chudnovsky and L. Gunther, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.60.661 60, 661 (1988).