First-principles calculations of Seebeck coefficients in a magnetic semiconductor CuFeS2

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. Published by AIP Publishing.