Band structure and thermoelectric properties of type-III barium clathrates

K. Akai, K. Koga, M. Matsuura
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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
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iii型钡包合物的能带结构和热电性能
采用全势线性化增广平面波(FLAPW)方法计算了iii型钡包合物的电子结构。在计算Ba6Al4Si21时,采用了虚晶体近似法。计算的能带结构表明,Ba6Al4Si21是具有间接间隙的本征半导体。价带的顶部在伽玛点,导带的底部在λ轴上。利用计算得到的电子态计算了热电性质
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