A corrected NEGF + DFT approach for calculating electronic transport through molecular devices: Filling bound states and patching the non-equilibrium integration

Chemical Physics

Volumn 336, Issue 2-3, 2007, Pages 127-135

  Li, Rui ^a   Zhang, Jiaxing ^a   Hou, Shimin ^a   Qian, Zekan ^a   Shen, Ziyong ^a   Zhao, Xingyu ^a   Xue, Zengquan ^a  

^a PEKING UNIVERSITY   (China)

Author keywords

Bound states; Density functional theory; Molecular electronic devices; Non equilibrium Green's function

Indexed keywords

EID: 34447504395     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2007.06.011     Document Type: Article

References (34)

1. Nitzan A., and Ratner M.A. Science 300 (2003) 1384
2. Joachim C., and Ratner M.A. Nanotechnology 15 (2004) 1065
3. Meir Y., and Wingreen N.S. Phys. Rev. Lett. 68 (1992) 2512
4. Thygesen K.S. Phys. Rev. B 73 (2006) 035309
5. Hohenberg P., and Kohn W. Phys. Rev. 136 (1964) B864
6. Kohn W., and Sham L.J. Phys. Rev. 140 (1965) A1133
7. Zhang J., Hou S., Li R., Qian Z., Han R., Shen Z., Zhao X., and Xue Z. Nanotechnology 16 (2005) 3057
8. Palacios J.J., Pérez-Jiménez A.J., Louis E., SanFabián E., and Vergés J.A. Phys. Rev. B 66 (2002) 035322
9. Louis E., Vergés J.A., Palacios J.J., Pérez-Jiménez A.J., and SanFabián E. Phys. Rev. B 67 (2003) 155321
10. Taylor J., Guo H., and Wang J. Phys. Rev. B 63 (2001) 245407
11. Brandbyge M., Mozos J.-L., Ordejón P., Taylor J., and Stokbro K. Phys. Rev. B 65 (2002) 165401
12. Xue Y., Datta S., and Ratner M.A. Chem. Phys. 281 (2002) 151
13. Ke S.-H., Baranger H.U., and Yang W. Phys. Rev. B 70 (2004) 085410
14. Rocha A.R., Garci{dotless}́a-Suárez V.M., Bailey S., Lambert C., Ferrer J., and Sanvito S. Phys. Rev. B 73 (2006) 085414
15. Ferretti A., Calzolari A., Di Felice R., and Manghi F. Phys. Rev. B 72 (2005) 125114
16. Dhar A., and Sen D. Phys. Rev. B 73 (2006) 085119
17. Datta S. Quantum Transport: Atom to Transistor (2005), Cambridge University Press
18. Gander W., and Gautschi W. BIT Numer. Math. 40 (2000) 84
19. Press W.H., Flannery B.P., Teukolsky S.A., and Vetterling W.T. Numerical Recipes. in C: The Art of Scientific Computing. second ed. (1992), Cambridge University Press, Cambridge, England
20. Griffiths D.J. Introduction to Quantum Mechanics. second ed. (2005), Pearson Prentice Hall
21. Xu B., and Tao N.J. Science 301 (2003) 1221
22. Xu B., Xiao X., and Tao N.J. J. Am. Chem. Soc. 125 (2003) 16164
23. Tada T., Kondo M., and Yoshizawa K. J. Chem. Phys. 121 (2004) 8050
24. Hou S., Zhang J., Li R., Ning J., Han R., Shen Z., Zhao X., Xue Z., and Wu Q. Nanotechnology 16 (2005) 239
25. Pérez-Jiménez A.J. J. Phys. Chem. B 109 (2005) 10052
26. Stadler R., Thygesen K.S., and Jacobsen K.W. Phys. Rev. B 72 (2005) 241401
27. Wu X., Li Q., Huang J., and Yang J. J. Chem. Phys. 123 (2005) 184712
28. Hou S., Ning J., Shen Z., Zhao X., and Xue Z. Chem. Phys. 327 (2006) 1
29. Frisch M.J., et al. GAUSSIAN 03, Revision C02 (2004), Gaussian Inc., Pittsburg PA
30. Alkauskas A., Baratoff A., and Bruder C. J. Phys. Chem. A 108 (2004) 6863
31. Stevens W.J., Basch H., and Krauss M. J. Chem. Phys. 81 12 (1984) 6026
32. Becke A.D. Phys. Rev. A 38 (1988) 3098
33. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
34. Hou S., Li R., Qian Z., Zhang J., Shen Z., Zhao X., and Xue Z. J. Phys. Chem. A 109 (2005) 8356