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

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8 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)1412-1417
Number of pages6
JournalJournal of Electronic Materials
Issue number7
Publication statusPublished - Jul 2009
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Electrical and Electronic Engineering
  • Materials Chemistry


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