First-principles method for the phonon-limited resistivity of metals
| Autor: | Anders Blom, Kurt Stokbro, Tue Gunst |
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| Rok vydání: | 2018 |
| Předmět: |
Materials science
Condensed matter physics Phonon Scattering Nanowire 02 engineering and technology Solver 021001 nanoscience & nanotechnology 01 natural sciences Boltzmann equation Magnetic field Condensed Matter::Materials Science Electrical resistivity and conductivity Electric field 0103 physical sciences 010306 general physics 0210 nano-technology |
| Zdroj: | 2018 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD). |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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