Abstrakt
An ab initio approach for calculation of electrical resistivity at finitetemperatures has been developed and applied to transition metals. The approach is based on the tight-binding linear muffin-tin orbital (LMTO) method and the coherent potential approximation (CPA).
The effect of finite temperatures is accounted for by frozen random displacements of atomic positions; for iron, the effect of randomly oriented local magnetic moments is included as well. The obtained results are in reasonable agreement with experiments and with other theoretical studies for late transition metals (Fe, Ni, Rh, Pd, Pt), whereas non-negligible overestimation of the resistivity is encountered for noble metals (Cu, Ag).
Selected numerical aspects of the technique, such as sensitivity of the resistivity to the choice of the random displacement vectors, are discussed as well.