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First-Principles Study of Semiconducting Clathrate Ba |
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| Authors: | K. Akai T. Uemura K. Kishimoto T. Tanaka H. Kurisu S. Yamamoto T. Koyanagi K. Koga H. Anno M. Matsuura |
| Affiliation: | (1) Media and Information Technology Center, Yamaguchi University, Yoshida 1677-1, Yamaguchi 753-8511, Japan;(2) Graduate School of Science and Engineering, Yamaguchi University, Tokiwadai 2-16-1, Ube 755-8611, Japan;(3) Department of Electronics and Computer Science, Tokyo University of Science, Daigaku-dori 1-1-1, Sanyo-Onoda Yamaguchi, 756-0884, Japan;(4) Yamaguchi Study Center, The Open University of Japan, Daigaku-dori 1-1-1, Sanyo-Onoda 756-0884, Japan |
| Abstract: | We calculated electronic structures of Ba8Al16Ge30 in some Al-Ge framework configurations without nearest-neighbor Al-Al bonds by using a first-principles method. The calculated band structures are similar in outline but different in detail. We also calculated thermoelectric properties by using the electronic structures to analyze the experimental results on a sintered Ba8Al16Ge30 sample. The calculated properties nearly agree with the experimental results; however, the calculated temperature dependences of electrical conductivity are slightly different from one another, because of differences in electronic structure. In this paper, we discuss the temperature dependence from the viewpoints of nonparabolic band effects. |
| Keywords: | Semiconducting clathrate thermoelectric property first-principles electronic structure calculation |
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