First-principles quantum transport with electron-vibration interactions: A maximally localized Wannier functions approach
Name
Kim-2013-First-principles quantum transport.pdf
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2.31 MB
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Author(s)
Kim, Sejoong
Marzari, Nicola
Date Issued
June 2013
Journal
Physical Review B
Publisher
American Physical Society
Citation
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
Version
Final published version
Abstract
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.
MIT Department
Massachusetts Institute of Technology. Department of Physics
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DOI of Published Version
https://doi.org/10.1103/PhysRevB.87.245407
