First-principles method for the phonon-limited resistivity of metals

Tue Gunst, Anders Blom, Kurt Stokbro

    Research output: Chapter in Book/Report/Conference proceedingArticle in proceedingsResearchpeer-review

    Abstract

    We present several extensions to the Boltzmann Transport Equation (BTE) solver implemented in QuantumATK. This enables computational efficient simulations of first-principles transport coefficients in linear response to an applied electric field, magnetic field or temperature gradient. We calculate the phonon-limited resistivity in three FCC metals (Gold, Silver and Cobber) with the calculation of scattering rates from the electron-phonon interaction from first-principles. We correctly find that Gold has the highest resistivity while the resitivity of Copper is only slightly larger than that of Silver. In addition, we find that the resistivity of a 1nm diameter Au nanowire is more than doubled as compared to that of bulk Au due to the increased electron-phonon coupling in nanowires. The simulations illustrate the predictive capabilities of the implemented Boltzmann Transport Equation (BTE) solver.
    Original languageEnglish
    Title of host publication2018 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD)
    PublisherIEEE
    Publication date2018
    Pages79-82
    ISBN (Electronic)978-1-5386-6790-3
    DOIs
    Publication statusPublished - 2018
    Event2018 International Conference on Simulation of Semiconductor Processes and Devices - Austin, United States
    Duration: 24 Sep 201826 Sep 2018

    Conference

    Conference2018 International Conference on Simulation of Semiconductor Processes and Devices
    CountryUnited States
    CityAustin
    Period24/09/201826/09/2018

    Cite this

    Gunst, T., Blom, A., & Stokbro, K. (2018). First-principles method for the phonon-limited resistivity of metals. In 2018 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD) (pp. 79-82). IEEE. https://doi.org/10.1109/SISPAD.2018.8551749