First-principles quantum transport with electron-vibration interactions: A maximally localized Wannier functions approach
We present a first-principles approach for inelastic quantum transport calculations based on maximally localized Wannier functions. Electronic-structure properties are obtained from density-functional theory in a plane-wave basis, and electron-vibration coupling strengths and vibrational properties...
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| Format: | Article |
| Language: | en_US |
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American Physical Society
2014
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| Online Access: | http://hdl.handle.net/1721.1/88698 |
| _version_ | 1826217257889431552 |
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| author | Kim, Sejoong Marzari, Nicola |
| author2 | Massachusetts Institute of Technology. Department of Physics |
| author_facet | Massachusetts Institute of Technology. Department of Physics Kim, Sejoong Marzari, Nicola |
| author_sort | Kim, Sejoong |
| collection | MIT |
| description | We present a first-principles approach for inelastic quantum transport calculations based on maximally localized Wannier functions. Electronic-structure properties are obtained from density-functional theory in a plane-wave basis, and electron-vibration coupling strengths and vibrational properties are determined with density-functional perturbation theory. Vibration-induced inelastic transport properties are calculated with nonequilibrium Green's function techniques; since these are based on a localized orbital representation we use maximally localized Wannier functions. Our formalism is applied first to investigate inelastic transport in a benzene molecular junction connected to monoatomic carbon chains. In this benchmark system the electron-vibration self-energy is calculated either in the self-consistent Born approximation or by lowest-order perturbation theory. It is observed that upward and downward conductance steps occur, which can be understood using multieigenchannel scattering theory and symmetry conditions. In a second example, where the monoatomic carbon chain electrode is replaced with a (3,3) carbon nanotube, we focus on the nonequilibrium vibration populations driven by the conducting electrons using a semiclassical rate equation and highlight and discuss in detail the appearance of vibrational cooling as a function of bias and the importance of matching the vibrational density of states of the conductor and the leads to minimize joule heating and breakdown. |
| first_indexed | 2024-09-23T17:00:51Z |
| format | Article |
| id | mit-1721.1/88698 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T17:00:51Z |
| publishDate | 2014 |
| publisher | American Physical Society |
| record_format | dspace |
| spelling | mit-1721.1/886982022-09-29T23:03:38Z First-principles quantum transport with electron-vibration interactions: A maximally localized Wannier functions approach Kim, Sejoong Marzari, Nicola Massachusetts Institute of Technology. Department of Physics Kim, Sejoong We present a first-principles approach for inelastic quantum transport calculations based on maximally localized Wannier functions. Electronic-structure properties are obtained from density-functional theory in a plane-wave basis, and electron-vibration coupling strengths and vibrational properties are determined with density-functional perturbation theory. Vibration-induced inelastic transport properties are calculated with nonequilibrium Green's function techniques; since these are based on a localized orbital representation we use maximally localized Wannier functions. Our formalism is applied first to investigate inelastic transport in a benzene molecular junction connected to monoatomic carbon chains. In this benchmark system the electron-vibration self-energy is calculated either in the self-consistent Born approximation or by lowest-order perturbation theory. It is observed that upward and downward conductance steps occur, which can be understood using multieigenchannel scattering theory and symmetry conditions. In a second example, where the monoatomic carbon chain electrode is replaced with a (3,3) carbon nanotube, we focus on the nonequilibrium vibration populations driven by the conducting electrons using a semiclassical rate equation and highlight and discuss in detail the appearance of vibrational cooling as a function of bias and the importance of matching the vibrational density of states of the conductor and the leads to minimize joule heating and breakdown. 2014-08-13T15:26:56Z 2014-08-13T15:26:56Z 2013-06 2013-04 Article http://purl.org/eprint/type/JournalArticle 1098-0121 1550-235X http://hdl.handle.net/1721.1/88698 Kim, Sejoong, and Nicola Marzari. “First-Principles Quantum Transport with Electron-Vibration Interactions: A Maximally Localized Wannier Functions Approach.” Phys. Rev. B 87, no. 24 (June 2013). © 2013 American Physical Society en_US http://dx.doi.org/10.1103/PhysRevB.87.245407 Physical Review B Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. application/pdf American Physical Society American Physical Society |
| spellingShingle | Kim, Sejoong Marzari, Nicola First-principles quantum transport with electron-vibration interactions: A maximally localized Wannier functions approach |
| title | First-principles quantum transport with electron-vibration interactions: A maximally localized Wannier functions approach |
| title_full | First-principles quantum transport with electron-vibration interactions: A maximally localized Wannier functions approach |
| title_fullStr | First-principles quantum transport with electron-vibration interactions: A maximally localized Wannier functions approach |
| title_full_unstemmed | First-principles quantum transport with electron-vibration interactions: A maximally localized Wannier functions approach |
| title_short | First-principles quantum transport with electron-vibration interactions: A maximally localized Wannier functions approach |
| title_sort | first principles quantum transport with electron vibration interactions a maximally localized wannier functions approach |
| url | http://hdl.handle.net/1721.1/88698 |
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