Band structure and thermoelectric properties of type-III barium clathrates

摘要

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 Ba{sub}6A{sub}14Si{sub}21 a virtual crystal approximation was used. The calculated band structure shows that Ba{sub}6Al{sub}4Si{sub}21 is an intrinsic semiconductor with an indirect gap. The top of the valence band is at the Γ point and the bottom of the conduction band is on the Λ axis. The thermoelectric properties are calculated by using the calculated electronic states.