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Ab-initio transport properties of nanostructures from maximally-localized Wannier functions | | Arrigo Calzolari
; Nicola Marzari
; Ivo Souza
; Marco Buongiorno Nardelli
; | | Date: |
2 Nov 2003 | | Journal: | Physical Review B 69, 035108 (2004) | | Subject: | Mesoscopic Systems and Quantum Hall Effect; Soft Condensed Matter | cond-mat.mes-hall cond-mat.soft | | Abstract: | 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. | | Source: | arXiv, cond-mat/0311018 | | Services: | Forum | Review | PDF | Favorites | |
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