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

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.