• Milestone

Density-functional method for nonequilibrium electron transport

Mads Brandbyge, José-Luis Mozos, Pablo Ordejón, Jeremy Taylor, and Kurt Stokbro
Phys. Rev. B 65, 165401 – Published 22 March 2002
An article within the collection: Physical Review B 50th Anniversary Milestones
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Abstract

We describe an ab initio method for calculating the electronic structure, electronic transport, and forces acting on the atoms, for atomic scale systems connected to semi-infinite electrodes and with an applied voltage bias. Our method is based on the density-functional theory (DFT) as implemented in the well tested SIESTA approach (which uses nonlocal norm-conserving pseudopotentials to describe the effect of the core electrons, and linear combination of finite-range numerical atomic orbitals to describe the valence states). We fully deal with the atomistic structure of the whole system, treating both the contact and the electrodes on the same footing. The effect of the finite bias (including self-consistency and the solution of the electrostatic problem) is taken into account using nonequilibrium Green’s functions. We relate the nonequilibrium Green’s function expressions to the more transparent scheme involving the scattering states. As an illustration, the method is applied to three systems where we are able to compare our results to earlier ab initio DFT calculations or experiments, and we point out differences between this method and existing schemes. The systems considered are: (i) single atom carbon wires connected to aluminum electrodes with extended or finite cross section, (ii) single atom gold wires, and finally (iii) large carbon nanotube systems with point defects.

  • Received 29 September 2001

DOI:https://doi.org/10.1103/PhysRevB.65.165401

©2002 American Physical Society

Collections

This article appears in the following collection:

Physical Review B 50th Anniversary Milestones

These Milestone studies represent lasting contributions to physics by way of reporting significant discoveries, initiating new areas of research, or substantially enhancing the conceptual tools for making progress in the burgeoning field of condensed matter physics.

Authors & Affiliations

Mads Brandbyge1,*, José-Luis Mozos2, Pablo Ordejón2, Jeremy Taylor1, and Kurt Stokbro1

  • 1Mikroelektronik Centret (MIC), Technical University of Denmark, Bldg. 345E, DK-2800 Lyngby, Denmark
  • 2Institut de Ciència de Materials de Barcelona, CSIC, Campus de la U.A.B., 08193 Bellaterra, Spain

  • *Email address: mbr@mic.dtu.dk

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Issue

Vol. 65, Iss. 16 — 15 April 2002

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