Electronic Structures of Bismuth Telluride by Non-relativistic Calculation and Thermoelectric Properties
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概要
- 論文の詳細を見る
Bismuth tellurides have been studied for investigating their electronic structures by using the discrete variational Xα method. The systems of not only Bi_2Te_3 but also the Se or Sb substituted-Bi_2Te_3 were calculated with setting three kinds of cluster corresponding to the base structure of Bi_2Te_3; cluster C-1 : Bi_7Te_6,cluster C-2 : Bi_6Te_7 and cluster C-3 : Bi_3Te_<10>. Major conditions for the calculation are non-relativistic, non-spin and the crystal group of C3V. The cleavage and bond strength of the Bi_2Te_3 structure were cleared through the calculations. The Se substituted-Bi_2Te_3 led to offsetting ionic structure of Bi_2Te_3 of the base material and to the n-type thermoelectricity. Furthermore, the substitution with Sb atom caused the positive charge with rather covalent bonding nature than that in Bi_2Te_3.
- 湘南工科大学の論文
- 1997-03-25
著者
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Asakawa K
Toshiba Corp. Kawasaki
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SUGIHARA S.
湘南工科大学工学部材料工学科
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YONEKURA I..
湘南工科大学工学部材料工学科
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ASAKAWA K.
MSK株式会社
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Yonekura I.
湘南工科大学工学部材料工学科