Self-consistent non-equilibrium transport using plane waves

Computational Materials Science

Volumn 45, Issue 4, 2009, Pages 1016-1024

  Garcia Lekue, A ^a   Wang, L W ^b  

^a DONOSTIA INTERNATIONAL PHYSICS CENTER DIPC   (Spain)

^b LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

Author keywords

Computational nano technology; Electronic structure; Quantum transport

Indexed keywords

AB INITIO PROCEDURES; APPLIED BIAS VOLTAGES; BENZENE MOLECULES; COMPUTATIONAL NANO TECHNOLOGY; CONSISTENT ALGORITHMS; ELECTRON POTENTIALS; ELECTRON TRANSPORTS; FINITE BIAS; ITERATIVE APPROACHES; MODEL SYSTEMS; NON EQUILIBRIUMS; NON LOCALS; NON-EQUILIBRIUM TRANSPORTS; PERIODIC BOUNDARY CONDITIONS; PLANE WAVES; QUANTUM TRANSPORT; SCATTERING STATE; SELF-CONSISTENT CHARGES; SEMI INFINITES; STABLE NUMERICAL SOLUTIONS;

BENZENE; ELASTIC WAVES; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; QUANTUM ELECTRONICS; TRANSPORT PROPERTIES;

QUANTUM CHEMISTRY;

EID: 67349149359     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2009.01.006     Document Type: Article

References (35)

1. Reed M.A., Zhou C., Muller C.J., Burgin T.P., and Tour J.M. Science 278 (1997) 252
2. Chen J., Reed M.A., Rawlett A.M., and Tour J.M. Science 286 (1999) 1550
3. Collier C.P., Mattersteig G., Wong E.W., Luo Y., Beverly K., Sampaio J., Raymo F.M., Stoddart J.F., and Heath J.R. Science 289 (2000) 1172
4. Chen J., and Reed M.A. Chem. Phys. 281 (2002) 127
5. Park J., Pasupathy A.N., Goldsmith J.I., Chang C., Yaish Y., Petta J.R., Rinkoski M., Sethna J.P., Abrua H.D., McEuen P.L., et al. Nature 417 (2002) 722
6. Reichert J., Weber H.B., Mayor M., and Löhneysen H.V. Appl. Phys. Lett. 82 (2003) 4137
7. Getty S.A., Engtrakul C., Wang L., Liu R., Ke S.H., Baranger H.U., Yang W., Fuhrer M.S., and Sita L.R. Phys. Rev. B 71 (2005) 241401R
8. Tu X.W., Mikaelian G.R., and Ho W. Phys. Rev. Lett. 100 (2008) 126807
9. Di Ventra M., Pantelides S.T., and Lang N.D. Phys. Rev. Lett. 84 (2000) 979
10. Nardelli M.B., Fattebert J.-L., and Bernholc J. Phys. Rev. B 64 (2001) 245423
11. Stokbro K., Taylor J., Brandbyge M., Mozos J.L., and Ordejón P. Comput. Mater. Sci. 27 (2003) 151
12. Calzolari A., Marzari N., Souza I., and Buongiorno Nardelli M. Phys. Rev. B 69 (2004) 035108
13. Crljen Z., Grigoriev A., Wendin G., and Stokbro K. Phys. Rev. B 71 (2005) 165316
14. Ke S.-H., Baranger H.U., and Yang W. J. Chem. Phys. 122 (2005) 074704
15. A. Garcia-Lekue, private communication, 2008.
16. Taylor J., Guo H., and Wang J. Phys. Rev. B 63 (2001) 245407
17. Brandbyge M., Mozos J.-L., Ordejón P., Taylor J., and Stokbro K. Phys. Rev. B 65 (2002) 165401
18. Faleev S.V., Léonard F., Stewart D.A., and van Schilfgaarde M. Phys. Rev. B 71 (2005) 195422
19. Choi H.J., Cohen M.L., and Louie S.G. Phys. Rev. B 76 (2007) 155420
20. Lang N.D. Phys. Rev. B 52 (1995) 5335
21. Hirose K., and Tsukada M. Phys. Rev. B 51 (1995) 5278
22. Zhang X., Fonseca L., and Demkov A.A. Phys. Status Solidi B 233 (2002) 70
23. Tomfohr J.K., and Sankey O.F. J. Chem. Phys. 120 (2004) 1542
24. Li J., Tomfohr J.K., and Sankey O.F. Photon. Spectra 19 (2003) 133
25. Li J., Tomfohr J.K., and Sankey O.F. Phys. Status Solidi B 239 (2003) 80
26. Damle P.S., Ghosh A.W., and Datta S. Phys. Rev. B 64 (2001) 201403R
27. Taylor J., Guo H., and Wang J. Phys. Rev. B 63 (2001) 121104R
28. Wang L.W. Phys. Rev. B 72 (2005) 045417
29. Garcia-Lekue A., and Wang L.W. Phys. Rev. B 74 (2006) 245404
30. Kerker G.P. Phys. Rev. B 23 (1981) 3082
31. Pulay P. In: Schaefer H.F. (Ed). Modern Theoretical Chemistry (1977), Plenum, New York
32. Kresse G., and Furthmüller J. Comput. Mater. Sci 6 (1996) 15
33. Raczkowski D., Canning A., and Wang L.W. Phys. Rev. B 64 (2001) 121101R
34. .
35. J. Neaton, private communication, 2007.