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Extended Huckel electronic calculations for PrFe4P12

Published online by Cambridge University Press:  01 February 2011

D. H. Galvan  and
J. C. Samaniego
D. H. Galvan
Affiliation:
Reyna Centro de Ciencias de la Materia Condensada-UNAM, Apartado Postal 2681, CP 22800, Ensenada B. C., México
J. C. Samaniego
Affiliation:
Reyna Centro de Ciencias de la Materia Condensada-UNAM, Apartado Postal 2681, CP 22800, Ensenada B. C., México
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Abstract

Electronic structure calculations were performed on PrFe4P12 filled skutterudite, in order to provide more information regarding its properties. The energy bands yielded information regarding the metallic behavior as well as a mini gap of 0.02 eV. Total and projected Density of States (DOS) yielded information for the existence of a hybridization between Pr -f, Fe -d and P -p orbitals. Hence, this compound could be considered a likely candidate as a thermoelectric compound.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 793: Symposium S – Thermoelectric Materials 2003 - Research and Applications , 2003 , S8.17
Copyright
Copyright © Materials Research Society 2004

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References

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