First principles studies of novel thermoelectric materials

The use of first principles calculations based on density functional theory to determine electronic and vibrational properties of novel thermoelectric materials is illustrated by their application to La-filled skutterudites. Vibrational properties are briefly discussed in relation to the identification of phonons responsible for heat conduction and the effect of the filling ions on these. The electronic properties are surveyed for various combinations of pnictogen and transition metal atoms. A promising arsenide composition is identified for further study as a p-type high temperature material.