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Electronic structure and transport properties of ternary skutterudite: CoX3/2Y3/2

Published online by Cambridge University Press:  31 January 2011

Dmitri Volja ,
Marco Fornari ,
Boris Kozinsky  and
Nicola Marzari
Dmitri Volja
Affiliation:
[email protected], Massachusetts Institute of Technology, Department of Materials Science and Engineering, Cambridge, Massachusetts, United States
Marco Fornari
Affiliation:
[email protected], Central Michigan University, Department of Physics, Mount Pleasant, Michigan, United States
Boris Kozinsky
Affiliation:
[email protected], Robert Bosch LLC, Research and Technology Center, Cambridge, Massachusetts, United States
Nicola Marzari
Affiliation:
[email protected], Massachusetts Institute of Technology, Department of Materials Science and Engineering, Cambridge, Massachusetts, United States
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Abstract

Electronic properties of ternary skutterudites AX3/2Y3/2 (A=Co, X=Ge, Sn and Y=S, Te) are investigated using first principles calculations to clarify recent experimental results. Band derivatives are computed accurately within an approach based on Maximally Localized Wannier Functions (MLWFs). Band structures exhibit larger effective masses compared to parental binary CoSb3. Our results also indicate a more parabolic dispersion near the top of the valence band and a multivalley character in both conduction and valence band. Despite the improved thermopower these skutterudites has relatively low power factor due to increased resistivity. The fundamental cause of such large resistivity seems to be associated with the ionicity of the bonding.

Keywords

thermoelectricityelectronic structureelectrical properties
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1166: Symposium N – Materials and Devices for Thermal-to-Electric Energy Conversion , 2009 , 1166-N05-04
Copyright
Copyright © Materials Research Society 2009

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