Ab initio calculations for the transport properties of metals within Boltzmann transport theory: From equilibrium to nonequilibrium heating regime

Abstract

The paper offers an approach to ab initio calculations for predicting the electron transport properties of solid-state metals in a case of nonequilibrium heating. Formulas for the electrical resistivity (also static conductivity) and thermal conductivity of metals at different electron and lattice temperatures were derived within a method proposed by Allen [Phys. Rev. B 17, 3725 (1978)] for the solution of the Boltzmann transport equation. The approach works well under equilibrium heating too when electron and lattice temperatures are equal. It performs most effectively if it is necessary to allow for the Fermi smearing of the electron distribution function over quantum states and the energy dependence of the electron-phonon spectral function. Four metals---Cu, Ag, Au and Pd---are considered as examples. We succeeded to reproduce well the temperature dependencies of electrical resistivity and thermal conductivity of studied metals in a wide range of temperatures under equilibrium heating. For the nonequilibrium regime of heating, calculations reproduce quite well the temporal evolution of the static electrical conductivity of gold, observed in recent experiments for the interaction of thin gold foils with ultrashort laser pulses.