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arxiv cond-mat/0311018 v1 pith:5MCUA6WV submitted 2003-11-02 cond-mat.mes-hall cond-mat.soft

Ab-initio transport properties of nanostructures from maximally-localized Wannier functions

classification cond-mat.mes-hall cond-mat.soft
keywords propertiestransportapproachcalculationelectronicfunctionsmaximally-localizednanostructures
verification ladder T0 review T1 audit T2 compute T3 formal T4 reserved
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We present a comprehensive first-principles study of the ballistic transport properties of low dimensional nanostructures such as linear chains of atoms (Al, C) and carbon nanotubes in presence of defects. A novel approach is introduced where quantum conductance is computed from the combination of accurate plane-wave electronic structure calculations, the evaluation of the corresponding maximally-localized Wannier functions, and the calculation of transport properties by a real-space Green's function method based on the Landauer formalism. This approach is computationally very efficient, can be straightforwardly implemented as a post-processing step in a standard electronic-structure calculation, and allows to directly link the electronic transport properties of a device to the nature of the chemical bonds, providing insight onto the mechanisms that govern electron flow at the nanoscale.

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