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Theoretical Considerations for Finding New Thermoelectric Materials

Published online by Cambridge University Press:  21 March 2011

David J. Singh*
Affiliation:
Center for Computational Materials Science, Naval Research Laboratory, Washington, DC 20375, U.S.A
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Abstract

This paper reviews the connections between the transport properties underlying the thermoelectric performance of a material and microscopic quantities, particularly as they may be obtained from first principles calculations. These are illustrated using examples from work on skutterudites. The results are used to suggest yet to be explored avenues for achieving higher thermoelectric performance within this class of materials.

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