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First-principles methodology for quantum transport in multiterminal junctions

J. Chem. Phys. 131, 164105 (2009); doi:10.1063/1.3247880

Published 23 October 2009

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Kamal K. Saha,1 Wenchang Lu,1,2 J. Bernholc,1,2 and Vincent Meunier1
1Computer Science and Mathematics Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6367, USA
2Department of Physics and Center for High Performance Simulation, North Carolina State University, Raleigh, North Carolina 27695-7518, USA
We present a generalized approach for computing electron conductance and I-V characteristics in multiterminal junctions from first-principles. Within the framework of Keldysh theory, electron transmission is evaluated employing an O(N) method for electronic-structure calculations. The nonequilibrium Green function for the nonequilibrium electron density of the multiterminal junction is computed self-consistently by solving Poisson equation after applying a realistic bias. We illustrate the suitability of the method on two examples of four-terminal systems, a radialene molecule connected to carbon chains and two crossed-carbon chains brought together closer and closer. We describe charge density, potential profile, and transmission of electrons between any two terminals. Finally, we discuss the applicability of this technique to study complex electronic devices. ©2009 American Institute of Physics
History: Received 20 April 2009; accepted 23 September 2009; published 23 October 2009
Permalink: http://link.aip.org/link/?JCPSA6/131/164105/1
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KEYWORDS and PACS

Keywords
PACS
  • 73.40.-c
    Electronic transport in interface structures
  • YEAR: 2009

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ISSN:
0021-9606 (print)   1089-7690 (online)
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