Title :
Band structure and thermoelectric properties of type-III barium clathrates
Author :
Akai, K. ; Koga, K. ; Matsuura, M.
Author_Institution :
MITC, Yamaguchi Univ.
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;
Conference_Titel :
Thermoelectrics, 2006. ICT '06. 25th International Conference on
Conference_Location :
Vienna
Print_ISBN :
1-4244-0811-3
Electronic_ISBN :
1094-2734
DOI :
10.1109/ICT.2006.331389
