Abstract
Results of electronic structure calculations in disordered thermoelectric materials are presented using KKR–CPA technique. Firstly, it is applied to detect the resonant impurities in selected materials, including PbTe, where Bloch spectral functions are computed. Secondly, in combination with the Boltzmann transport theory, we discuss the effect of band convergence in Mg2(Si–Sn) and band alignment in half-Heusler Ti(Co–Fe–Ni)Sb, on thermoelectric performance. Moreover, the influence of spin–orbit interaction on band features and thermopower is shown in Mg2X (X = Si, Ge, Sn) compounds.
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