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New Method For First Principles Modeling of Electron Transport through Nanoelectronic Devices.

Published online by Cambridge University Press:  17 March 2011

Mads Brandbyge
Affiliation:
Mikroelektronik Centret, Technical University of Denmark, Lyngby, Denmark
Kurt Stokbro
Affiliation:
Mikroelektronik Centret, Technical University of Denmark, Lyngby, Denmark
Jeremy Taylor
Affiliation:
Mikroelektronik Centret, Technical University of Denmark, Lyngby, Denmark
Jose-Luis Mozos
Affiliation:
Institut de Ciencia de Materials de Barcelona - CSIC Campus de la U.A.B., Spain
Pablo Ordejón
Affiliation:
Institut de Ciencia de Materials de Barcelona - CSIC Campus de la U.A.B., Spain
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Abstract

In this paper we present a new theoretical method for modeling electron transport through nanostructures under non-equilibrium conditions. The electronic structure of the nanostructures are modeled from first principles and are described selfconsistently under the non-equilibrium conditions by means of a Green's function technique. The method is used to calculate the electron transport through benzene-dithiolate connected to two gold chains.

Type
Research Article
Copyright
Copyright © Materials Research Society 2001

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References

[1[ Brandbyge, M., Kobayashi, N., and Tsukada, M., Phys. Rev. B 60, 17064 (1999).CrossRefGoogle Scholar
[2[ Sánchez-Portal, D., Ordejón, P., Artacho, E., Soler, J. M., Int. J. Quantum Chem. 65, 453461 (1997); P. Ordejón, Phys. Stat. Sol. (b) 217, 335 (2000).3.0.CO;2-V>CrossRefGoogle Scholar
[3[ Independent of the present work a similar method (MCDCAL) has been developed by Taylor et al.: Taylor, J., Guo, H. (submitted); J. Taylor, H. Guo, and J. Wang, Phys. Rev. B 63 (to be published); J. Taylor, Ph. D Thesis, McGill University, Montreal, Canada (2000).Google Scholar
[4[ Wildberger, K., Lang, P., Zeller, R., and Dederichs, P. H., Phys. Rev. B 52, 11502 (1995).CrossRefGoogle Scholar
[5[ Reed, M. A., Zhou, C., Muller, C. J., Burgin, T. P., and Tour, J. M., Science 278, 252 (1997).CrossRefGoogle Scholar
[6[ Ventra, M. Di, Pantelides, S. T., and Lang, N. D., Phys. Rev. Lett. 84, 979 (2000).CrossRefGoogle Scholar

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