Properties of novel thermoelectrics from first principles calculations

D. J. Singh, I. I. Mazin, J. L. Feldman, M. Fornari

Research output: Contribution to journalConference articlepeer-review

7 Scopus citations


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.

Original languageEnglish
Pages (from-to)3-11
Number of pages9
JournalMaterials Research Society Symposium - Proceedings
StatePublished - 1999
EventProceedings of the 1998 MRS Fall Meeting - The Symposium 'Advanced Catalytic Materials-1998' - Boston, MA, USA
Duration: Nov 30 1998Dec 3 1998


Dive into the research topics of 'Properties of novel thermoelectrics from first principles calculations'. Together they form a unique fingerprint.

Cite this