Electron transport in open systems from finite-size calculations: Examination of the principal layer method applied to linear gold chains

Journal of Chemical Physics

Volumn 128, Issue 15, 2008, Pages

  Beste, Ariana ^a   Meunier, Vincent ^a   Harrison, Robert J ^a,b  

^a OAK RIDGE NATIONAL LABORATORY   (United States)

^b UNIVERSITY OF TENNESSEE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BUFFER SIZES; HAMILTONIAN ELEMENTS; LAYER TRANSITION; UNPHYSICAL BANDS;

BAND STRUCTURE; BOUNDARY CONDITIONS; ELECTRON TRANSPORT PROPERTIES; HAMILTONIANS; ONE DIMENSIONAL;

NANOSTRUCTURED MATERIALS;

EID: 42449122340     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2905219     Document Type: Article

References (51)

1. X. Xiao, B. Xu, and N. J. Tao, Nano Lett. 4, 267 (2004).
2. V. B. Engelkes, J. M. Beebe, and C. D. Frisbie, J. Am. Chem. Soc. 126, 14287 (2004).
3. V. Burtman, A. S. Ndobe, and Z. V. Vardeny, J. Appl. Phys. 98, 034314 (2005).
4. M. A. Reed, C. Zhou, C. J. Muller, T. P. Burgin, and J. M. Tour, Science 278, 252 (1997).
5. M. P. Samanta, W. Tian, S. Datta, J. I. Henderson, and C. P. Kubiak, Phys. Rev. B 53, R7626 (1996).
6. E. G. Emberly and G. Kirczenow, Phys. Rev. B 58, 10911 (1998).
7. L. E. Hall, J. R. Reimers, N. S. Hush, and K. Silverbrook, J. Chem. Phys. 112, 1510 (2000).
8. M. Di Ventra, S. T. Pantelides, and N. D. Lang, Phys. Rev. Lett. 84, 979 (2000).
9. P. A. Derosa and J. M. Seminario, J. Phys. Chem. B 105, 471 (2001).
10. Y. Xue, S. Datta, and M. A. Ratner, J. Chem. Phys. 115, 4292 (2001).
11. C.-K. Wang, Y. Fu, and Y. Luo, Phys. Chem. Chem. Phys. 3, 5017 (2001).
12. K. Stokbro, J. Taylor, M. Brandbyge, J.-L. Mozos, and P. Ordejón, Comput. Mater. Sci. 27, 151 (2003).
13. J. Tomfohr and O. F. Sankey, J. Chem. Phys. 120, 1542 (2004).
14. S.-H. Ke, H. U. Baranger, and W. Yang, Phys. Rev. B 71, 113401 (2005).
15. W. Tian, S. Datta, S. Hong, R. Reifenberger, J. I. Henderson, and C. P. Kubiak, J. Chem. Phys. 109, 2874 (1998).
16. S. N. Yaliraki, A. E. Roitberg, C. Gonzalez, and M. A. Ratner, J. Chem. Phys. 111, 6997 (1999).
17. F. Remacle and R. D. Levine, Appl. Phys. Lett. 85, 1725 (2004).
18. M. Kondo, T. Tada, and K. Yoshizawa, Chem. Phys. Lett. 412, 55 (2005).
19. E. G. Emberly and G. Kirczenow, Phys. Rev. Lett. 91, 188301 (2003).
20. A. M. Bratkovsky and P. E. Kornilovitch, Phys. Rev. B 67, 115307 (2003).
21. E. G. Emberly and G. Kirczenow, Phys. Rev. B 64, 235412 (2001).
22. H. Geng, S. Yin, K.-Q. Chen, and Z. Shuai, J. Phys. Chem. B 109, 12304 (2005).
23. C. Toher, A. Filippetti, S. Sanvito, and K. Burke, Phys. Rev. Lett. 95, 146402 (2005).
24. S. Kurth, G. Stefanucci, C.-O. Almbladh, A. Rubio, and E. K. U. Gross, Phys. Rev. B 72, 035308 (2005).
25. X. Qian, J. Li, X. Lin, and S. Yip, Phys. Rev. B 73, 035408 (2006).
26. G. C. Solomon, J. R. Reimers, and N. S. Hush, J. Chem. Phys. 121, 6615 (2004).
27. A. Ferretti, A. Calzolari, R. Di Felice, F. Manghi, M. J. Caldas, M. Buongiorno Nardelli, and E. Molinari, Phys. Rev. Lett. 94, 116802 (2005).
28. K. Burke, M. Koentopp, and F. Evers, Phys. Rev. B 73, 121403 (2006).
29. Y.-C. Chen, M. Zwolak, and M. Di Ventra, Nano Lett. 4, 1709 (2004).
30. R. Landauer, Phys. Lett. A 85, 91 (1981).
31. N. D. Lang, Phys. Rev. B 52, 5335 (1995).
32. S. Datta, Electronic Transport in Mesoscopic Systems (Cambridge University Press, Cambridge, 1995).
33. V. Mujica, M. Kemp, and M. A. Ratner, J. Chem. Phys. 101, 6849 (1994).
34. V. Mujica, M. Kemp, and M. A. Ratner, J. Chem. Phys. 101, 6856 (1994).
35. M. Brandbyge, J.-L. Mozos, P. Ordejón, J. Taylor, and K. Stokbro, Phys. Rev. B 65, 165401 (2002).
36. A. Calzolari, N. Marzari, I. Souza, and M. Buongiorno Nardelli, Phys. Rev. B 69, 035108 (2004).
37. E. Apra, NWCHEM, A Computational Chemistry Package for Parallel Computers, version 4.7, Pacific Northwest National Laboratory, Richland, Washington 99352-0999, USA, 2005.
38. W. C. Lu, V. Meunier, and J. Bernholc, Phys. Rev. Lett. 95, 206805 (2005).
39. V. Meunier and B. G. Sumpter, J. Chem. Phys. 123, 024705 (2005).
40. V. Meunier, W. C. Lu, B. G. Sumpter, and J. Bernholc, Int. J. Quantum Chem. 106, 3334 (2006).
41. M. Fuentes-Cabrera, V. Meunier, and B. G. Sumpter, Nanotechnology 18, 424019 (2007).
42. V. Meunier, S. V. Kalinin, and B. G. Sumpter, Phys. Rev. Lett. 98, 056401 (2007).
43. Y. Xue, S. Datta, and M. A. Ratner, Chem. Phys. 281, 151 (2002).
44. M. B. Nardelli, Phys. Rev. B 60, 7828 (1999).
45. M. P. López Sancho, J. M. López Sancho, and J. Rubio, J. Phys. F: Met. Phys. 15, 851 (1985).
46. C. Pisani and R. Dovesi, Int. J. Quantum Chem. 17, 501 (1980).
47. J. C. Slater and K. H. Johnson, Phys. Rev. B 5, 844 (1972).
48. S. J. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).
49. A. Calzolari, C. Cavazzoni, and M. Buongiorno Nardelli, Phys. Rev. Lett. 93, 096404 (2004).
50. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976).
51. K. S. Thygesen and K. W. Jacobson, Phys. Rev. B 72, 033401 (2005).