First-principles study of semiconducting clathrate Ba 8Al 16Ge 30

K. Akai, T. Uemura, K. Kishimoto, T. Tanaka, H. Kurisu, S. Yamamoto, T. Koyanagi, K. Koga, H. Anno, M. Matsuura

研究成果: Contribution to journalArticle査読

7 被引用数 (Scopus)

抄録

We calculated electronic structures of Ba 8Al 16Ge 30 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 Ba 8Al 16Ge 30 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.

本文言語英語
ページ(範囲)1412-1417
ページ数6
ジャーナルJournal of Electronic Materials
38
7
DOI
出版ステータス出版済み - 7 2009
外部発表はい

All Science Journal Classification (ASJC) codes

  • 電子材料、光学材料、および磁性材料
  • 凝縮系物理学
  • 電子工学および電気工学
  • 材料化学

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