We report on a self-consistent ab initio technique for modeling quantum transport properties of atomic and molecular scale nanoelectronic devices under external bias potentials. The technique is based on density functional theory using norm conserving nonlocal pseudopotentials to define the atomic core and nonequilibrium Green’s functions (NEGF’s) to calculate the charge distribution. The modeling of an open device system is reduced to a calculation defined on a finite region of space using a screening approximation. The interaction between the device scattering region and the electrodes is accounted for by self-energies within the NEGF formalism. Our technique overcomes several difficulties of doing first principles modeling of open molecular quantum coherent conductors. We apply this technique to investigate single wall carbon nanotubes in contact with an Al metallic electrode. We have studied the current-voltage characteristics of the nanotube-metal interface from first principles. Our results suggest that there are two transmission eigenvectors contributing to the ballistic conductance of the interface, with a total conductance $G\approx G_0$ where $G_0{=2e}^2/h$ is the conductance quanta. This is about half of the expected value for infinite perfect metallic nanotubes.

• Received 25 October 2000

DOI:https://doi.org/10.1103/PhysRevB.63.245407

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Physical Review B 50^th 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.