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10-06-2015 Rapid Communication in Physical Review B by Yi Liu

Direct method for calculating temperature-dependent transport properties

Yi Liu, Zhe Yuan, R.J.H. Wesselink, Anton A. Starikov, Mark van Schilfgaarde, and Paul J. Kelly, Physical Review B91, 220405(R) (2015).

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 Ni80Fe20 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.

Figure 1 (a) Illustration of the scattering geometry used to calculate transport properties. By populating first-principles phonon modes, we generate correlated lattice disorder in a scattering region (S) that is connected to semi-infinite, crystalline left (L) and right (R) leads. (b) Temperature-dependent electrical resistivities calculated for Cu, Pd, and Pt. The green dashed lines for Pd and Pt are results obtained without SOC. Experimental data (black stars) [15,16] and the results of LOVA calculations (blue dashed-dotted lines) [3] are shown for comparison.

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