المستودع الأكاديمي جامعة المدينة

Ballistic Transport in Nanostructures from First-Principles Simulations

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dc.creator Marzari, Nicola
dc.date 2003-11-10T19:04:20Z
dc.date 2003-11-10T19:04:20Z
dc.date 2003-01
dc.date.accessioned 2013-10-09T02:31:49Z
dc.date.available 2013-10-09T02:31:49Z
dc.date.issued 2013-10-09
dc.identifier http://hdl.handle.net/1721.1/3655
dc.identifier.uri http://koha.mediu.edu.my:8181/xmlui/handle/1721
dc.description 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.
dc.description Singapore-MIT Alliance (SMA)
dc.format 141108 bytes
dc.format application/pdf
dc.language en_US
dc.relation Advanced Materials for Micro- and Nano-Systems (AMMNS);
dc.subject nanotubes
dc.subject nanostructures
dc.subject Landauer conductance
dc.subject first-principles
dc.subject Wannier functions
dc.title Ballistic Transport in Nanostructures from First-Principles Simulations
dc.type Article


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