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On the basis of density functional theory (DFT) calculations thermoelectricproperties are derived for Sb-doped skutterudites MPt$_4$Ge$_{12-x}$Sb$_x$ withM=Ba,La,Th. It is predicted that the originally very small absolute values ofSeebeck coefficients $|S|$ of the undoped compounds is increased by factors of10 or more for suitable dopings. The optimal dopings correspond to a "magic"valence electron number for which all electronic states up to a (pseudo)gap arefilled. The theoretical findings are corroborated by measurements of $S$ forLaPt$_4$Ge$_{12-x}$Sb$_x$ skutterudites. DFT derived vibrational rattling-likemodes for LaPt$_4$Ge$_{12}$ indicate a small value for the lattice thermalconductivity which in combination with a large value of $S^2$ makes theLa-based skutterudites appear as promising thermoelectric materials.

Optimizing thermoelectric properties of filled MPt$_4$Ge$_{12-x}$Sb$_x$ skutterudites by band engineering