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 con...
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| Format: | Article |
| Language: | en_US |
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2003
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| Online Access: | http://hdl.handle.net/1721.1/3655 |
| _version_ | 1826197644144279552 |
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| author | Marzari, Nicola |
| author_facet | Marzari, Nicola |
| author_sort | Marzari, Nicola |
| collection | MIT |
| 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. |
| first_indexed | 2024-09-23T10:51:14Z |
| format | Article |
| id | mit-1721.1/3655 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T10:51:14Z |
| publishDate | 2003 |
| record_format | dspace |
| spelling | mit-1721.1/36552019-04-11T08:44:10Z Ballistic Transport in Nanostructures from First-Principles Simulations Marzari, Nicola nanotubes nanostructures Landauer conductance first-principles Wannier functions 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) 2003-11-10T19:04:20Z 2003-11-10T19:04:20Z 2003-01 Article http://hdl.handle.net/1721.1/3655 en_US Advanced Materials for Micro- and Nano-Systems (AMMNS); 141108 bytes application/pdf application/pdf |
| spellingShingle | nanotubes nanostructures Landauer conductance first-principles Wannier functions Marzari, Nicola Ballistic Transport in Nanostructures from First-Principles Simulations |
| title | Ballistic Transport in Nanostructures from First-Principles Simulations |
| title_full | Ballistic Transport in Nanostructures from First-Principles Simulations |
| title_fullStr | Ballistic Transport in Nanostructures from First-Principles Simulations |
| title_full_unstemmed | Ballistic Transport in Nanostructures from First-Principles Simulations |
| title_short | Ballistic Transport in Nanostructures from First-Principles Simulations |
| title_sort | ballistic transport in nanostructures from first principles simulations |
| topic | nanotubes nanostructures Landauer conductance first-principles Wannier functions |
| url | http://hdl.handle.net/1721.1/3655 |
| work_keys_str_mv | AT marzarinicola ballistictransportinnanostructuresfromfirstprinciplessimulations |