Transport in doped skutterudites: Ab initio electronic structure calculations

We present ab initio calculations of conductivity, thermopower, Lorenz factor, and Hall coefficient for doped cobalt antimony skutterudites which are currently investigated experimentally for their thermoelectric properties. The electronic structure is calculated by the full potential linear augmented-plane-wave method. Using the results and shifting the Fermi level in a rigid way to mimic doping, Onsager coefficients are calculated in the framework of Boltzmann transport theory with a constant relaxation time. To this end electron velocities are calculated using a spectral collocation method. These results compare favorably with experiments.