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.
|Title of host publication||2018 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD)|
|Publication status||Published - 2018|
|Event||2018 International Conference on Simulation of Semiconductor Processes and Devices - Austin, United States|
Duration: 24 Sep 2018 → 26 Sep 2018
|Conference||2018 International Conference on Simulation of Semiconductor Processes and Devices|
|Period||24/09/2018 → 26/09/2018|
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