Paper detail

Direct Method for Calculating Temperature-Dependent Transport Properties

We show how temperature-induced disorder can be combined in a direct way with first-principles scattering theory to study diffusive transport in real materials. Excellent (good) agreement with experiment is found for the resistivity of Cu, Pd, Pt (and Fe) when lattice (and spin) disorder are calculated from first principles. For Fe, the agreement with experiment is limited by how well the magnetization (of itinerant ferromagnets) can be calculated as a function of temperature. By introducing a simple Debye-like model of spin disorder parameterized to reproduce the experimental magnetization, the temperature dependence of the average resistivity, the anisotropic magnetoresistance and the spin polarization of a Ni$_{80}$Fe$_{20}$ alloy are calculated and found to be in good agreement with existing data. Extension of the method to complex, inhomogeneous materials as well as to the calculation of other finite-temperature physical properties within the adiabatic approximation is straightforward.