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Properties of Novel Thermoelectrics from First Principles Calculations

Published online by Cambridge University Press:  10 February 2011

D. J. Singh ,
I. I. Mazin ,
J. L. Feldman  and
M. Fornari
D. J. Singh
Affiliation:
Complex Systems Theory Branch, Naval Research Laboratory, Washington, DC 20375
I. I. Mazin
Affiliation:
Complex Systems Theory Branch, Naval Research Laboratory, Washington, DC 20375
J. L. Feldman
Affiliation:
Complex Systems Theory Branch, Naval Research Laboratory, Washington, DC 20375
M. Fornari
Affiliation:
Computational Sciences and Informatics, George Mason University, Fairfax, VA 22030
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Abstract

The use of first principles methods based on density functional theory to investigate novel thermoelectric materials is illustrated for several empty and filled skutterudite compounds, including CoSb3, COP3, La(Fe,Co)4Sb12 and La(Fe,Co)P12. Band structures and their relationship to transport properties especially as regards optimization of thermoelectric properties is discussed. Phonon models constructed from calculations and existing experimental data for CoSb3 are presented. These have been extended to the filled skutterudites, particularly LaFe4Sb12 using additional first principles calculations to fix the La related parameters in the model. This model allows an interpretation of neutron scattering data as well as an understanding of the low frequency phonon modes that transport heat in these compounds.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 545: Symposium Z – Thermoelectric Materials 1998 - The Next Generation… , 1998 , 3
Copyright
Copyright © Materials Research Society 1999

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