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Ballistic Transport in Nanostructures from First-Principles Simulations

We developed and implemented a first-principles based theory of the Landauer ballistic conductance, to determine the transport properties of nanostructures and molecular-electronics devices. Our approach starts from a quantum-mechanical description of the electronic structure of the system under consideration, performed at the density-functional theory level and using finite-temperature molecular dynamics simulations to obtain an ensemble of the most likely microscopic configurations. The extended Bloch states are then converted into maximally-localized Wannier functions to allow us to construct the Green’s function of the conductor, from which we obtain the density of states (confirming the reliability of our microscopic calculations) and the Landauer conductance. A first application is presented to the case of carbon nanotubes. / Singapore-MIT Alliance (SMA)

Identiferoai:union.ndltd.org:MIT/oai:dspace.mit.edu:1721.1/3655
Date01 1900
CreatorsMarzari, Nicola
Source SetsM.I.T. Theses and Dissertation
Languageen_US
Detected LanguageEnglish
TypeArticle
Format141108 bytes, application/pdf
RelationAdvanced Materials for Micro- and Nano-Systems (AMMNS);

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