Direct Method for Calculating Temperature-Dependent Transport Properties

TL;DR

This paper presents a direct first-principles method to calculate temperature-dependent transport properties in materials, achieving good agreement with experiments for various metals and alloys, and extending to complex inhomogeneous systems.

Contribution

The authors develop a novel approach combining temperature-induced disorder with first-principles scattering theory for accurate transport property calculations.

Findings

Excellent agreement with experimental resistivity for Cu, Pd, Pt, and Fe.

Good match with data for anisotropic magnetoresistance and spin polarization in NiFe.

Method can be extended to complex, inhomogeneous materials and other properties.

Abstract

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.