Band structure and thermoelectric properties of type-III barium clathrates

Author

Akai, K. ; Koga, K. ; Matsuura, M.

Author_Institution

MITC, Yamaguchi Univ.

fYear

2006

fDate

6-10 Aug. 2006

Firstpage

614

Lastpage

617

Abstract

The electronic structure of type-III Ba clathrates was calculated by using a full-potential linearized augmented plane-wave (FLAPW) method. In the calculation of Ba₆Al₄Si₂₁ a virtual crystal approximation was used. The calculated band structure shows that Ba₆Al₄Si₂₁ is an intrinsic semiconductor with an indirect gap. The top of the valence band is at the Gamma point and the bottom of the conduction band is on the Lambda axis. The thermoelectric properties are calculated by using the calculated electronic states

Keywords

APW calculations; aluminium compounds; barium compounds; conduction bands; electronic structure; silicon compounds; ternary semiconductors; thermoelectricity; valence bands; Ba₆Al₄Si₂₁; band structure; conduction band; electronic states; electronic structure; full-potential linearized augmented plane-wave method; indirect band gap; intrinsic semiconductor; thermoelectric property; type-III barium clathrates; valence band; virtual crystal approximation; Atomic measurements; Barium; Conducting materials; Crystalline materials; Magnetic materials; Magnetic properties; Orbital calculations; Superconducting materials; Thermal conductivity; Thermoelectricity;

fLanguage

English

Publisher

ieee

Conference_Titel

Thermoelectrics, 2006. ICT '06. 25th International Conference on

Conference_Location

Vienna

ISSN

1094-2734

Print_ISBN

1-4244-0811-3

Electronic_ISBN

1094-2734

Type

conf

DOI

10.1109/ICT.2006.331389

Filename

4133368