Density-functional method for nonequilibrium electron transport
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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.
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The record
- Venue
- Physical review. B, Condensed matter
- Topic
- Molecular Junctions and Nanostructures
- Field
- Engineering
- Canadian institutions
- —
- Funders
- European Social FundNatural Sciences and Engineering Research Council of CanadaGeneralitat de CatalunyaEuropean Commission
- Keywords
- Density functional theoryAb initioNon-equilibrium thermodynamicsElectronic structureElectronAtomic orbitalPhysicsAtom (system on chip)Ab initio quantum chemistry methodsAtomic physicsCondensed matter physicsQuantum mechanicsComputer scienceMolecule
- Has abstract in OpenAlex
- yes