Automated Search for New Thermoelectric Materials: The Case of LiZnSb

An automated band structure calculation based on the inorganic crystal structure database and the augmented plane wave method for electronic structure calculations is presented. Using a rigid band approach and semiclassic Boltzmann theory the band structures are analyzed and a large number of compou...

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Bibliographic Details
Published in:Journal of the American Chemical Society 2006-09, Vol.128 (37), p.12140-12146
Main Author: Madsen, Georg K. H
Format: Article
Language:English
Subjects:
Chemistry
Exact sciences and technology
General and physical chemistry
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Summary:An automated band structure calculation based on the inorganic crystal structure database and the augmented plane wave method for electronic structure calculations is presented. Using a rigid band approach and semiclassic Boltzmann theory the band structures are analyzed and a large number of compounds are screened for potential interesting thermoelectric properties. We thereby propose LiZnSb as a potential new thermoelectric material. The k-space structure of the lowest conduction band of LiZnSb is analyzed in detail, and excellent thermoelectric properties are expected for this material. Furthermore the lattice dynamics are calculated, and anisotropic lattice thermal conduction is predicted.
ISSN:0002-7863
1520-5126
DOI:10.1021/ja062526a