Electronic and thermoelectric properties of Ce3Te4 and La3Te4 computed with density functional theory with on-site Coulomb interaction correction

The electronic properties and Seebeck coefficients of Ce₃Te₄ and La₃Te₄ are computed using Density Functional Theory with on-site Coulomb interaction correction. We found that the Seebeck coefficients of Ce₃Te₄ and La₃Te₄ are almost equal at temperatures larger than the Curie temperature of Ce₃Te₄, and in good agreement with the measurements reported by May et al. [Phys. Rev. B 86, 035135 (2012)]. At temperatures below the Curie temperature, the Seebeck coefficient of Ce₃Te₄ increases due to the ferromagnetic ordering, which leads the f-electron of Ce to contribute to the Seebeck coefficient in the relevant range of electron concentration.