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Electronic Structure and Thermoelectric Property of Skutterudite CoSb3

Published online by Cambridge University Press:  21 March 2011

Kenji Koga ,
Koji Akai ,
Kazunori Oshiro  and
Mitsuru Matsuura
Kenji Koga
Affiliation:
Faculty of Engineering, Yamaguchi University Tokiwadai 2-16-1, Ube 755-8611, Japan E-mail [email protected], Phone/Fax +81 836 85 9622
Koji Akai
Affiliation:
Faculty of Engineering, Yamaguchi University Tokiwadai 2-16-1, Ube 755-8611, Japan E-mail [email protected], Phone/Fax +81 836 85 9622
Kazunori Oshiro
Affiliation:
Faculty of Engineering, Yamaguchi University Tokiwadai 2-16-1, Ube 755-8611, Japan E-mail [email protected], Phone/Fax +81 836 85 9622
Mitsuru Matsuura
Affiliation:
Faculty of Engineering, Yamaguchi University Tokiwadai 2-16-1, Ube 755-8611, Japan E-mail [email protected], Phone/Fax +81 836 85 9622
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Abstract

Electronic structure of CoSb3 is calculated by means of full-potential linearlized augmented plane wave (FLAPW) method with the generalized gradient approximation (GGA). The calculated band gap of CoSb3 with the consideration of spin-orbit (SO) interaction is 110meV, which is about a half of that without SO interaction. It is found that simple four bands model with the Kane's nonparabolic valence and conduction bands, two parabolic conduction bands describe calculated electronic structure near band edge very well. Using the simple four bands model, thermoelectric properties are calculated and are discussed. Larger band gap, e.g., Eg=200meV with the microscopic mechanism such as phonon scattering yields a fair agreement with the experiment in a wide range of temperature.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 691: Symposium G – Thermoelectric Materials 2001--Research and Applications , 2001 , G9.3
Copyright
Copyright © Materials Research Society 2002

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References

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