TY - JOUR
T1 - First-principles study of semiconducting clathrate Ba 8Al 16Ge 30
AU - Akai, K.
AU - Uemura, T.
AU - Kishimoto, K.
AU - Tanaka, T.
AU - Kurisu, H.
AU - Yamamoto, S.
AU - Koyanagi, T.
AU - Koga, K.
AU - Anno, H.
AU - Matsuura, M.
N1 - Funding Information:
The authors would like to acknowledge PC cluster resources of the Media and Information Technology Center, Yamaguchi University, for the calculation of the electronic structure and thermoelectric properties. This work is partially supported by Grant-in-Aid for Scientific Research (c) (No. 20510106) from the Ministry of Education, Culture, Sports, Science, and Technology, Japan.
PY - 2009/7
Y1 - 2009/7
N2 - 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.
AB - 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.
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U2 - 10.1007/s11664-009-0727-1
DO - 10.1007/s11664-009-0727-1
M3 - Article
AN - SCOPUS:67650400748
SN - 0361-5235
VL - 38
SP - 1412
EP - 1417
JO - Journal of Electronic Materials
JF - Journal of Electronic Materials
IS - 7
ER -