学術雑誌論文 First-principles calculations of Seebeck coefficients in a magnetic semiconductor CuFeS2

Takaki, Hirokazu  ,  Kobayashi, Kazuaki  ,  Shimono, Masato  ,  Kobayashi, Nobuhiko  ,  Hirose, Kenji  ,  Tsujii, Naohito  ,  Mori, Takao

110 ( 7 )  , p.072107 , 2017-02 , American Institute of Physics
ISSN:0003-6951
NII書誌ID(NCID):AA00543431
内容記述
We analyze the Seebeck coefficients of a magnetic semiconductor CuFeS2 using first-principles calculation methods based on density functional theory. The calculated temperature dependence of the Seebeck coefficient in the antiferromagnetic phase reproduces a distinctive behavior in a bulk CuFeS2, such as a peak structure at a low temperature and weak temperature dependence around room temperature. In doped systems, almost linear temperature dependence appears. Despite not including any effect beyond the conventional spin density functional theory in our calculations, the calculated results agree qualitatively with the experimental results. These agreements indicate that the behavior of the Seebeck coefficients in CuFeS2 is mainly determined by its electronic structure.
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